RMG Output

Species (905)

Index

Thermo
H298 (kcal/mol), S298 (cal/mol*K), Cp (cal/mol*K)

Structure

Label

SMILES

MW
(g/mol)

H298	S298	Cp300	Cp500	Cp1000	Cp1500
102.54	45.20	8.09	8.63	10.51	11.83
Thermo library: primaryThermoLibrary

CH2(2)

[CH2]

14.03

H298	S298	Cp300	Cp500	Cp1000	Cp1500
93.56	46.64	8.34	8.91	10.50	11.68
Thermo library: primaryThermoLibrary

CH2(7)

[CH2]

14.03

H298	S298	Cp300	Cp500	Cp1000	Cp1500
77.59	61.91	11.02	15.33	22.22	27.95
Thermo group additivity estimation: group(Cs-CsHHH) + gauche(Cs(CsRRR)) + other(R) + group(Cs-CsHHH) + gauche(Cs(CsRRR)) + other(R) + radical(CCJ) + radical(CCJ)

C2H4(9)

[CH2][CH2]

28.05

10.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
-25.33	64.50	17.86	26.95	41.74	49.38
Thermo group additivity estimation: group(Cs-CsCsHH) + gauche(Cs(CsCsRR)) + other(R) + group(Cs-CsHHH) + gauche(Cs(Cs(CsRR)RRR)) + other(R) + group(Cs- CsHHH) + gauche(Cs(Cs(CsRR)RRR)) + other(R)

CCC(10)

CCC

44.10

11.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
-30.26	73.92	23.33	35.18	54.14	63.60
Thermo group additivity estimation: group(Cs-CsCsHH) + gauche(Cs(Cs(CsRR)CsRR)) + other(R) + group(Cs-CsCsHH) + gauche(Cs(Cs(CsRR)CsRR)) + other(R) + group(Cs- CsHHH) + gauche(Cs(Cs(CsRR)RRR)) + other(R) + group(Cs-CsHHH) + gauche(Cs(Cs(CsRR)RRR)) + other(R)

CCCC(11)

CCCC

58.12

15.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
18.74	78.71	22.56	33.29	50.44	58.93
Thermo group additivity estimation: group(Cs-CsCsHH) + gauche(Cs(Cs(CsRR)CsRR)) + other(R) + group(Cs-CsCsHH) + gauche(Cs(Cs(CsRR)CsRR)) + other(R) + group(Cs- CsHHH) + gauche(Cs(Cs(CsRR)RRR)) + other(R) + group(Cs-CsHHH) + gauche(Cs(Cs(CsRR)RRR)) + other(R) + radical(RCCJ)

C4H9(15)

[CH2]CCC

57.11

16.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
67.73	80.75	21.79	31.39	46.75	54.27
Thermo group additivity estimation: group(Cs-CsCsHH) + gauche(Cs(Cs(CsRR)CsRR)) + other(R) + group(Cs-CsCsHH) + gauche(Cs(Cs(CsRR)CsRR)) + other(R) + group(Cs- CsHHH) + gauche(Cs(Cs(CsRR)RRR)) + other(R) + group(Cs-CsHHH) + gauche(Cs(Cs(CsRR)RRR)) + other(R) + radical(RCCJ) + radical(RCCJ)

C4H8(16)

[CH2]CC[CH2]

56.11

17.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
6.48	63.35	17.44	29.60	47.60	56.35
Thermo group additivity estimation: group(Cs-CsCsHH) + other(R) + group(Cs- CsCsHH) + other(R) + group(Cs-CsCsHH) + other(R) + group(Cs-CsCsHH) + other(R) + ring(Cyclobutane)

C1CCC1(17)

C1CCC1

56.11

20.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
70.01	73.80	15.75	22.08	33.87	39.68
Thermo group additivity estimation: group(Cs-CsCsHH) + gauche(Cs(CsCsRR)) + other(R) + group(Cs-CsHHH) + gauche(Cs(Cs(CsRR)RRR)) + other(R) + group(Cs- CsHHH) + gauche(Cs(Cs(CsRR)RRR)) + other(R) + radical(CCJC) + radical(RCCJ)

C3H6(20)

[CH2][CH]C

42.08

21.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
72.66	71.33	16.32	23.16	34.33	40.06
Thermo group additivity estimation: group(Cs-CsCsHH) + gauche(Cs(CsCsRR)) + other(R) + group(Cs-CsHHH) + gauche(Cs(Cs(CsRR)RRR)) + other(R) + group(Cs- CsHHH) + gauche(Cs(Cs(CsRR)RRR)) + other(R) + radical(RCCJ) + radical(RCCJ)

C3H6(21)

[CH2]C[CH2]

42.08

22.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
-35.19	83.34	28.80	43.41	66.55	77.81
Thermo group additivity estimation: group(Cs-CsCsHH) + gauche(Cs(Cs(CsRR)Cs(CsRR)RR)) + other(R) + group(Cs-CsCsHH) + gauche(Cs(Cs(CsRR)CsRR)) + other(R) + group(Cs-CsCsHH) + gauche(Cs(Cs(CsRR)CsRR)) + other(R) + group(Cs-CsHHH) + gauche(Cs(Cs(CsRR)RRR)) + other(R) + group(Cs-CsHHH) + gauche(Cs(Cs(CsRR)RRR)) + other(R)

CCCCC(22)

CCCCC

72.15

23.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
13.81	88.13	28.03	41.51	62.87	73.14
Thermo group additivity estimation: group(Cs-CsCsHH) + gauche(Cs(Cs(CsRR)Cs(CsRR)RR)) + other(R) + group(Cs-CsCsHH) + gauche(Cs(Cs(CsRR)CsRR)) + other(R) + group(Cs-CsCsHH) + gauche(Cs(Cs(CsRR)CsRR)) + other(R) + group(Cs-CsHHH) + gauche(Cs(Cs(CsRR)RRR)) + other(R) + group(Cs-CsHHH) + gauche(Cs(Cs(CsRR)RRR)) + other(R) + radical(RCCJ)

C5H11(23)

[CH2]CCCC

71.14

24.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
-40.12	92.76	34.28	51.64	78.99	92.01
Thermo group additivity estimation: group(Cs-CsCsHH) + gauche(Cs(Cs(CsRR)Cs(CsRR)RR)) + other(R) + group(Cs-CsCsHH) + gauche(Cs(Cs(CsRR)Cs(CsRR)RR)) + other(R) + group(Cs-CsCsHH) + gauche(Cs(Cs(CsRR)CsRR)) + other(R) + group(Cs-CsCsHH) + gauche(Cs(Cs(CsRR)CsRR)) + other(R) + group(Cs-CsHHH) + gauche(Cs(Cs(CsRR)RRR)) + other(R) + group(Cs-CsHHH) + gauche(Cs(Cs(CsRR)RRR)) + other(R)

CCCCCC(24)

CCCCCC

86.18

26.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
130.71	56.62	9.87	12.25	15.43	17.35
Thermo group additivity estimation: group(Cds-CdsHH) + gauche(CsOsCdSs) + other(R) + group(Cds-CdsHH) + gauche(CsOsCdSs) + other(R) + radical(Cds_P) + radical(Cds_P)

C2H2(26)

[CH]=[CH]

26.04

27.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
-0.11	73.61	20.56	30.92	46.82	54.72
Thermo group additivity estimation: group(Cs-(Cds-Cds)CsHH) + gauche(Cs(CsRRR)) + other(R) + group(Cs-CsHHH) + gauche(Cs(CsRRR)) + other(R) + group(Cds-CdsCsH) + gauche(CsOsCdSs) + other(R) + group(Cds-CdsHH) + gauche(CsOsCdSs) + other(R)

C4H8(27)

C=CCC

56.11

29.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
-5.04	83.03	26.02	39.16	59.22	68.94
Thermo group additivity estimation: group(Cs-CsCsHH) + gauche(Cs(CsCsRR)) + other(R) + group(Cs-(Cds-Cds)CsHH) + gauche(Cs(Cs(CsRR)RRR)) + other(R) + group (Cs-CsHHH) + gauche(Cs(Cs(CsRR)RRR)) + other(R) + group(Cds-CdsCsH) + gauche(CsOsCdSs) + other(R) + group(Cds-CdsHH) + gauche(CsOsCdSs) + other(R)

C5H10(29)

C=CCCC

70.13

31.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
134.46	51.51	10.00	10.76	11.99	13.74
Thermo group additivity estimation: group(Ct-CtH) + other(R) + group(Ct-CtH) + other(R) + radical(Acetyl)

C2H(31)

[C]#C

25.03

33.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
58.99	75.00	20.37	29.58	43.36	50.19
Thermo group additivity estimation: group(Cs-(Cds-Cds)CsHH) + gauche(Cs(CsRRR)) + other(R) + group(Cs-CsHHH) + gauche(Cs(CsRRR)) + other(R) + group(Cds-CdsCsH) + gauche(CsOsCdSs) + other(R) + group(Cds-CdsHH) + gauche(CsOsCdSs) + other(R) + radical(Cds_P)

C4H7(33)

[CH]=CCC

55.10

34.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
107.98	78.41	19.60	27.68	39.66	45.53
Thermo group additivity estimation: group(Cs-(Cds-Cds)CsHH) + gauche(Cs(CsRRR)) + other(R) + group(Cs-CsHHH) + gauche(Cs(CsRRR)) + other(R) + group(Cds-CdsCsH) + gauche(CsOsCdSs) + other(R) + group(Cds-CdsHH) + gauche(CsOsCdSs) + other(R) + radical(RCCJ) + radical(Cds_P)

C4H6(34)

[CH]=CC[CH2]

54.09

35.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
54.06	84.42	25.84	37.81	55.77	64.40
Thermo group additivity estimation: group(Cs-CsCsHH) + gauche(Cs(CsCsRR)) + other(R) + group(Cs-(Cds-Cds)CsHH) + gauche(Cs(Cs(CsRR)RRR)) + other(R) + group (Cs-CsHHH) + gauche(Cs(Cs(CsRR)RRR)) + other(R) + group(Cds-CdsCsH) + gauche(CsOsCdSs) + other(R) + group(Cds-CdsHH) + gauche(CsOsCdSs) + other(R) + radical(Cds_P)

C5H9(35)

[CH]=CCCC

69.12

36.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
85.18	69.37	18.97	27.04	36.76	41.86
Thermo group additivity estimation: group(Cds-Cds(Cds-Cds)H) + gauche(CsOsCdSs) + other(R) + group(Cds-Cds(Cds-Cds)H) + gauche(CsOsCdSs) + other(R) + group(Cds- CdsHH) + gauche(CsOsCdSs) + other(R) + group(Cds-CdsHH) + gauche(CsOsCdSs) + other(R) + radical(Cds_P)

C4H5(36)

[CH]=CC=C

53.08

37.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
144.27	69.38	18.79	25.70	33.29	37.33
Thermo group additivity estimation: group(Cds-Cds(Cds-Cds)H) + gauche(CsOsCdSs) + other(R) + group(Cds-Cds(Cds-Cds)H) + gauche(CsOsCdSs) + other(R) + group(Cds- CdsHH) + gauche(CsOsCdSs) + other(R) + group(Cds-CdsHH) + gauche(CsOsCdSs) + other(R) + radical(Cds_P) + radical(Cds_P)

C4H4(37)

[CH]=CC=[CH]

52.07

41.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
93.24	65.99	15.44	22.64	34.38	40.37
Thermo group additivity estimation: group(Cs-(Cds-Cds)HHH) + gauche(Cs(RRRR)) + other(R) + group(Cds-CdsCsH) + gauche(CsOsCdSs) + other(R) + group(Cds-CdsHH) + gauche(CsOsCdSs) + other(R) + radical(AllylJ2_triplet)

C3H4(41)

[CH]C=C

40.06

42.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
120.64	67.01	14.91	19.40	27.12	31.09
Thermo group additivity estimation: group(Cs-(Cds-Cds)HHH) + gauche(Cs(RRRR)) + other(R) + group(Cds-CdsCsH) + gauche(CsOsCdSs) + other(R) + group(Cds-CdsHH) + gauche(CsOsCdSs) + other(R) + radical(Cds_P) + radical(Cds_S)

C3H4(42)

[CH]=[C]C

40.06

43.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
-3.22	71.02	20.66	30.34	46.46	54.32
Thermo group additivity estimation: group(Cs-(Cds-Cds)HHH) + gauche(Cs(RRRR)) + other(R) + group(Cs-(Cds-Cds)HHH) + gauche(Cs(RRRR)) + other(R) + group(Cds- CdsCsH) + gauche(CsOsCdSs) + other(R) + group(Cds-CdsCsH) + gauche(CsOsCdSs) + other(R)

C4H8(43)

CC=CC

56.11

44.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
-7.98	82.19	25.77	38.62	58.90	68.67
Thermo group additivity estimation: group(Cs-(Cds-Cds)CsHH) + gauche(Cs(CsRRR)) + other(R) + group(Cs-CsHHH) + gauche(Cs(CsRRR)) + other(R) + group(Cs-(Cds- Cds)HHH) + gauche(Cs(RRRR)) + other(R) + group(Cds-CdsCsH) + gauche(CsOsCdSs) + other(R) + group(Cds-CdsCsH) + gauche(CsOsCdSs) + other(R)

C5H10(44)

CC=CCC

70.13

45.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
41.02	85.61	25.00	36.72	55.21	64.01
Thermo group additivity estimation: group(Cs-(Cds-Cds)CsHH) + gauche(Cs(CsRRR)) + other(R) + group(Cs-CsHHH) + gauche(Cs(CsRRR)) + other(R) + group(Cs-(Cds- Cds)HHH) + gauche(Cs(RRRR)) + other(R) + group(Cds-CdsCsH) + gauche(CsOsCdSs) + other(R) + group(Cds-CdsCsH) + gauche(CsOsCdSs) + other(R) + radical(RCCJ)

C5H9(45)

[CH2]CC=CC

69.12

46.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
-12.91	91.61	31.25	46.85	71.33	82.88
Thermo group additivity estimation: group(Cs-CsCsHH) + gauche(Cs(CsCsRR)) + other(R) + group(Cs-(Cds-Cds)CsHH) + gauche(Cs(Cs(CsRR)RRR)) + other(R) + group (Cs-CsHHH) + gauche(Cs(Cs(CsRR)RRR)) + other(R) + group(Cs-(Cds-Cds)HHH) + gauche(Cs(RRRR)) + other(R) + group(Cds-CdsCsH) + gauche(CsOsCdSs) + other(R) + group(Cds-CdsCsH) + gauche(CsOsCdSs) + other(R)

C6H12(46)

CC=CCCC

84.16

47.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
18.21	76.57	24.37	36.08	52.24	60.35
Thermo group additivity estimation: group(Cs-(Cds-Cds)HHH) + gauche(Cs(RRRR)) + other(R) + group(Cds-CdsCsH) + gauche(CsOsCdSs) + other(R) + group(Cds-Cds(Cds- Cds)H) + gauche(CsOsCdSs) + other(R) + group(Cds-Cds(Cds-Cds)H) + gauche(CsOsCdSs) + other(R) + group(Cds-CdsHH) + gauche(CsOsCdSs) + other(R)

C5H8(47)

C=CC=CC

68.12

48.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
77.31	77.96	24.18	34.74	48.78	55.82
Thermo group additivity estimation: group(Cs-(Cds-Cds)HHH) + gauche(Cs(RRRR)) + other(R) + group(Cds-CdsCsH) + gauche(CsOsCdSs) + other(R) + group(Cds-Cds(Cds- Cds)H) + gauche(CsOsCdSs) + other(R) + group(Cds-Cds(Cds-Cds)H) + gauche(CsOsCdSs) + other(R) + group(Cds-CdsHH) + gauche(CsOsCdSs) + other(R) + radical(Cds_P)

C5H7(48)

[CH]=CC=CC

67.11

49.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
10.34	83.78	29.58	43.78	64.30	74.31
Thermo group additivity estimation: group(Cs-(Cds-Cds)HHH) + gauche(Cs(RRRR)) + other(R) + group(Cs-(Cds-Cds)HHH) + gauche(Cs(RRRR)) + other(R) + group(Cds- CdsCsH) + gauche(CsOsCdSs) + other(R) + group(Cds-CdsCsH) + gauche(CsOsCdSs) + other(R) + group(Cds-Cds(Cds-Cds)H) + gauche(CsOsCdSs) + other(R) + group(Cds- Cds(Cds-Cds)H) + gauche(CsOsCdSs) + other(R)

C6H10(49)

CC=CC=CC

82.14

51.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
51.28	71.99	16.09	26.63	43.38	51.32
Thermo group additivity estimation: group(Cs-CsCsHH) + other(R) + group(Cs- CsCsHH) + other(R) + group(Cs-CsCsHH) + other(R) + group(Cs-CsCsHH) + other(R) + ring(Cyclobutane) + radical(cyclobutane)

C4H7(51)

[CH]1CCC1

55.10

53.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
56.79	75.42	20.20	29.02	43.04	49.93
Thermo group additivity estimation: group(Cs-(Cds-Cds)CsHH) + gauche(Cs(CsRRR)) + other(R) + group(Cs-CsHHH) + gauche(Cs(CsRRR)) + other(R) + group(Cds-CdsCsH) + gauche(CsOsCdSs) + other(R) + group(Cds-CdsHH) + gauche(CsOsCdSs) + other(R) + radical(Cds_S)

C4H7(53)

C=[C]CC

55.10

54.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
68.97	67.51	19.50	28.74	41.29	47.44
Thermo group additivity estimation: group(Cs-(Cds-Cds)HHH) + gauche(Cs(RRRR)) + other(R) + group(Cs-(Cds-Cds)HHH) + gauche(Cs(RRRR)) + other(R) + group(Cds- CdsCsH) + gauche(CsOsCdSs) + other(R) + group(Cds-CdsCsH) + gauche(CsOsCdSs) + other(R) + radical(Allyl_P) + radical(Allyl_P)

C4H6(54)

[CH2][CH]C=C

54.09

55.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
105.78	78.83	19.43	27.12	39.35	45.27
Thermo group additivity estimation: group(Cs-(Cds-Cds)CsHH) + gauche(Cs(CsRRR)) + other(R) + group(Cs-CsHHH) + gauche(Cs(CsRRR)) + other(R) + group(Cds-CdsCsH) + gauche(CsOsCdSs) + other(R) + group(Cds-CdsHH) + gauche(CsOsCdSs) + other(R) + radical(Cds_S) + radical(RCCJ)

C4H6(55)

[CH2]C[C]=C

54.09

56.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
114.08	87.26	20.14	28.04	42.18	49.71
Thermo group additivity estimation: group(Cs-CsCsHH) + gauche(Cs(Cs(CsRR)CsRR)) + other(R) + group(Cs-CsCsHH) + gauche(Cs(Cs(CsRR)CsRR)) + other(R) + group(Cs- CsHHH) + gauche(Cs(Cs(CsRR)RRR)) + other(R) + group(Cs-CsHHH) + gauche(Cs(Cs(CsRR)RRR)) + other(R) + radical(RCCJC) + radical(RCCJ) + radical(RCCJ)

C4H7(56)

[CH2][CH]C[CH2]

55.10

57.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
65.08	83.84	20.96	29.89	45.99	54.28
Thermo group additivity estimation: group(Cs-CsCsHH) + gauche(Cs(Cs(CsRR)CsRR)) + other(R) + group(Cs-CsCsHH) + gauche(Cs(Cs(CsRR)CsRR)) + other(R) + group(Cs- CsHHH) + gauche(Cs(Cs(CsRR)RRR)) + other(R) + group(Cs-CsHHH) + gauche(Cs(Cs(CsRR)RRR)) + other(R) + radical(RCCJC) + radical(RCCJ)

C4H8(57)

[CH2]C[CH]C

56.11

58.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
61.36	89.16	27.17	39.75	59.10	69.61
Thermo group additivity estimation: group(Cs-CsCsCsH) + gauche(Cs(Cs(CsRR)CsCsR)) + other(R) + group(Cs-CsCsHH) + gauche(Cs(Cs(CsCsR)CsRR)) + other(R) + group(Cs-CsHHH) + gauche(Cs(Cs(CsCsR)RRR)) + other(R) + group(Cs-CsHHH) + gauche(Cs(Cs(CsCsR)RRR)) + other(R) + group(Cs-CsHHH) + gauche(Cs(Cs(CsRR)RRR)) + other(R) + radical(Isobutyl) + radical(RCCJ)

C5H10(58)

[CH2]CC([CH2])C

70.13

59.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
60.15	93.03	26.18	37.79	57.99	68.34
Thermo group additivity estimation: group(Cs-CsCsHH) + gauche(Cs(Cs(CsRR)Cs(CsRR)RR)) + other(R) + group(Cs-CsCsHH) + gauche(Cs(Cs(CsRR)CsRR)) + other(R) + group(Cs-CsCsHH) + gauche(Cs(Cs(CsRR)CsRR)) + other(R) + group(Cs-CsHHH) + gauche(Cs(Cs(CsRR)RRR)) + other(R) + group(Cs-CsHHH) + gauche(Cs(Cs(CsRR)RRR)) + other(R) + radical(RCCJCC) + radical(RCCJ)

C5H10(59)

[CH2]C[CH]CC

70.13

60.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
57.23	98.58	32.64	47.97	71.54	83.81
Thermo group additivity estimation: group(Cs-CsCsCsH) + gauche(Cs(Cs(CsRR)Cs(CsRR)CsR)) + other(R) + group(Cs-CsCsHH) + gauche(Cs(Cs(CsCsR)CsRR)) + other(R) + group(Cs-CsCsHH) + gauche(Cs(Cs(CsCsR)CsRR)) + other(R) + group(Cs-CsHHH) + gauche(Cs(Cs(CsCsR)RRR)) + other(R) + group(Cs-CsHHH) + gauche(Cs(Cs(CsRR)RRR)) + other(R) + group(Cs-CsHHH) + gauche(Cs(Cs(CsRR)RRR)) + other(R) + radical(Isobutyl) + radical(RCCJ)

C6H12(60)

[CH2]CC([CH2])CC

84.16

61.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
55.22	102.45	31.58	46.05	70.37	82.52
Thermo group additivity estimation: group(Cs-CsCsHH) + gauche(Cs(Cs(CsRR)Cs(CsRR)RR)) + other(R) + group(Cs-CsCsHH) + gauche(Cs(Cs(CsRR)Cs(CsRR)RR)) + other(R) + group(Cs-CsCsHH) + gauche(Cs(Cs(CsRR)CsRR)) + other(R) + group(Cs-CsCsHH) + gauche(Cs(Cs(CsRR)CsRR)) + other(R) + group(Cs-CsHHH) + gauche(Cs(Cs(CsRR)RRR)) + other(R) + group(Cs-CsHHH) + gauche(Cs(Cs(CsRR)RRR)) + other(R) + radical(RCCJCC) + radical(RCCJ)

C6H12(61)

[CH2]C[CH]CCC

84.16

62.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
-9.97	92.45	31.49	47.38	71.63	83.14
Thermo group additivity estimation: group(Cs-CsCsHH) + gauche(Cs(Cs(CsRR)CsRR)) + other(R) + group(Cs-CsCsHH) + gauche(Cs(Cs(CsRR)CsRR)) + other(R) + group(Cs -(Cds-Cds)CsHH) + gauche(Cs(Cs(CsRR)RRR)) + other(R) + group(Cs-CsHHH) + gauche(Cs(Cs(CsRR)RRR)) + other(R) + group(Cds-CdsCsH) + gauche(CsOsCdSs) + other(R) + group(Cds-CdsHH) + gauche(CsOsCdSs) + other(R)

C6H12(62)

C=CCCCC

84.16

63.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
39.03	95.86	30.73	45.48	67.95	78.47
Thermo group additivity estimation: group(Cs-CsCsHH) + gauche(Cs(Cs(CsRR)CsRR)) + other(R) + group(Cs-CsCsHH) + gauche(Cs(Cs(CsRR)CsRR)) + other(R) + group(Cs -(Cds-Cds)CsHH) + gauche(Cs(Cs(CsRR)RRR)) + other(R) + group(Cs-CsHHH) + gauche(Cs(Cs(CsRR)RRR)) + other(R) + group(Cds-CdsCsH) + gauche(CsOsCdSs) + other(R) + group(Cds-CdsHH) + gauche(CsOsCdSs) + other(R) + radical(RCCJ)

C6H11(63)

[CH2]CCCC=C

83.15

64.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
104.22	105.87	30.67	44.16	66.70	77.79
Thermo group additivity estimation: group(Cs-CsCsHH) + gauche(Cs(Cs(CsRR)Cs(CsRR)RR)) + other(R) + group(Cs-CsCsHH) + gauche(Cs(Cs(CsRR)Cs(CsRR)RR)) + other(R) + group(Cs-CsCsHH) + gauche(Cs(Cs(CsRR)CsRR)) + other(R) + group(Cs-CsCsHH) + gauche(Cs(Cs(CsRR)CsRR)) + other(R) + group(Cs-CsHHH) + gauche(Cs(Cs(CsRR)RRR)) + other(R) + group(Cs-CsHHH) + gauche(Cs(Cs(CsRR)RRR)) + other(R) + radical(RCCJCC) + radical(RCCJ) + radical(RCCJ)

C6H11(64)

[CH2]C[CH]CC[CH2]

83.15

65.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
106.23	102.00	31.90	46.05	67.89	79.14
Thermo group additivity estimation: group(Cs-CsCsCsH) + gauche(Cs(Cs(CsRR)Cs(CsRR)CsR)) + other(R) + group(Cs-CsCsHH) + gauche(Cs(Cs(CsCsR)CsRR)) + other(R) + group(Cs-CsCsHH) + gauche(Cs(Cs(CsCsR)CsRR)) + other(R) + group(Cs-CsHHH) + gauche(Cs(Cs(CsCsR)RRR)) + other(R) + group(Cs-CsHHH) + gauche(Cs(Cs(CsRR)RRR)) + other(R) + group(Cs-CsHHH) + gauche(Cs(Cs(CsRR)RRR)) + other(R) + radical(RCCJ) + radical(RCCJ) + radical(Isobutyl)

C6H11(65)

[CH2]CC([CH2])C[CH2]

83.15

66.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
43.38	87.05	27.33	44.25	68.73	80.40
Thermo group additivity estimation: group(Cs-CsCsCsH) + other(R) + group(Cs- CsCsHH) + other(R) + group(Cs-CsCsHH) + other(R) + group(Cs-CsCsHH) + other(R) + group(Cs-CsCsHH) + other(R) + group(Cs-CsHHH) + other(R) + ring(Cyclobutane) + radical(RCCJ)

C6H11(66)

[CH2]CC1CCC1

83.15

67.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
52.30	108.00	38.16	56.17	84.01	98.02
Thermo group additivity estimation: group(Cs-CsCsCsH) + gauche(Cs(Cs(CsRR)Cs(CsRR)CsR)) + other(R) + group(Cs-CsCsHH) + gauche(Cs(Cs(CsCsR)Cs(CsRR)RR)) + other(R) + group(Cs-CsCsHH) + gauche(Cs(Cs(CsCsR)CsRR)) + other(R) + group(Cs-CsCsHH) + gauche(Cs(Cs(CsRR)CsRR)) + other(R) + group(Cs-CsHHH) + gauche(Cs(Cs(CsCsR)RRR)) + other(R) + group(Cs-CsHHH) + gauche(Cs(Cs(CsRR)RRR)) + other(R) + group(Cs- CsHHH) + gauche(Cs(Cs(CsRR)RRR)) + other(R) + radical(RCCJ) + radical(Isobutyl)

C7H14(67)

[CH2]CC([CH2])CCC

98.19

68.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
50.29	111.87	36.94	54.29	82.80	96.68
Thermo group additivity estimation: group(Cs-CsCsHH) + gauche(Cs(Cs(CsRR)Cs(CsRR)RR)) + other(R) + group(Cs-CsCsHH) + gauche(Cs(Cs(CsRR)Cs(CsRR)RR)) + other(R) + group(Cs-CsCsHH) + gauche(Cs(Cs(CsRR)Cs(CsRR)RR)) + other(R) + group(Cs-CsCsHH) + gauche(Cs(Cs(CsRR)CsRR)) + other(R) + group(Cs-CsCsHH) + gauche(Cs(Cs(CsRR)CsRR)) + other(R) + group(Cs-CsHHH) + gauche(Cs(Cs(CsRR)RRR)) + other(R) + group(Cs-CsHHH) + gauche(Cs(Cs(CsRR)RRR)) + other(R) + radical(RCCJCC) + radical(RCCJ)

C7H14(68)

[CH2]C[CH]CCCC

98.19

69.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
-14.90	101.87	36.97	55.61	84.07	97.34
Thermo group additivity estimation: group(Cs-CsCsHH) + gauche(Cs(Cs(CsRR)Cs(CsRR)RR)) + other(R) + group(Cs-CsCsHH) + gauche(Cs(Cs(CsRR)CsRR)) + other(R) + group(Cs-CsCsHH) + gauche(Cs(Cs(CsRR)CsRR)) + other(R) + group(Cs-(Cds-Cds)CsHH) + gauche(Cs(Cs(CsRR)RRR)) + other(R) + group(Cs-CsHHH) + gauche(Cs(Cs(CsRR)RRR)) + other(R) + group(Cds-CdsCsH) + gauche(CsOsCdSs) + other(R) + group(Cds-CdsHH) + gauche(CsOsCdSs) + other(R)

C7H14(69)

C=CCCCCC

98.19

70.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
86.03	96.90	29.86	43.76	64.15	74.96
Thermo group additivity estimation: group(Cs-(Cds-Cds)CsCsH) + gauche(Cs(Cs(CsRR)CsRR)) + other(R) + group(Cs-CsCsHH) + gauche(Cs(Cs(CsRR)CsRR)) + other(R) + group(Cs-CsHHH) + gauche(Cs(Cs(CsRR)RRR)) + other(R) + group(Cs-CsHHH) + gauche(Cs(Cs(CsRR)RRR)) + other(R) + group(Cds- CdsCsH) + gauche(CsOsCdSs) + other(R) + group(Cds-CdsHH) + gauche(CsOsCdSs) + other(R) + radical(Isobutyl) + radical(RCCJ)

C6H10(70)

[CH2]CC([CH2])C=C

82.14

71.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
85.37	100.76	28.87	41.74	63.11	73.64
Thermo group additivity estimation: group(Cs-CsCsHH) + gauche(Cs(Cs(CsRR)CsRR)) + other(R) + group(Cs-CsCsHH) + gauche(Cs(Cs(CsRR)CsRR)) + other(R) + group(Cs -(Cds-Cds)CsHH) + gauche(Cs(Cs(CsRR)RRR)) + other(R) + group(Cs-CsHHH) + gauche(Cs(Cs(CsRR)RRR)) + other(R) + group(Cds-CdsCsH) + gauche(CsOsCdSs) + other(R) + group(Cds-CdsHH) + gauche(CsOsCdSs) + other(R) + radical(RCCJ) + radical(RCCJCC)

C6H10(71)

[CH2]C[CH]CC=C

82.14

72.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
20.18	89.38	28.72	43.13	64.30	74.27
Thermo group additivity estimation: group(Cs-(Cds-Cds)CsHH) + gauche(Cs(CsRRR)) + other(R) + group(Cs-(Cds-Cds)CsHH) + gauche(Cs(CsRRR)) + other(R) + group(Cds- CdsCsH) + gauche(CsOsCdSs) + other(R) + group(Cds-CdsCsH) + gauche(CsOsCdSs) + other(R) + group(Cds-CdsHH) + gauche(CsOsCdSs) + other(R) + group(Cds-CdsHH) + gauche(CsOsCdSs) + other(R)

C6H10(72)

C=CCCC=C

82.14

73.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
79.28	92.15	28.53	41.78	60.85	69.74
Thermo group additivity estimation: group(Cs-(Cds-Cds)CsHH) + gauche(Cs(CsRRR)) + other(R) + group(Cs-(Cds-Cds)CsHH) + gauche(Cs(CsRRR)) + other(R) + group(Cds- CdsCsH) + gauche(CsOsCdSs) + other(R) + group(Cds-CdsCsH) + gauche(CsOsCdSs) + other(R) + group(Cds-CdsHH) + gauche(CsOsCdSs) + other(R) + group(Cds-CdsHH) + gauche(CsOsCdSs) + other(R) + radical(Cds_P)

C6H9(73)

[CH]=CCCC=C

81.14

74.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
144.47	102.15	28.65	40.48	59.50	69.09
Thermo group additivity estimation: group(Cs-CsCsHH) + gauche(Cs(Cs(CsRR)CsRR)) + other(R) + group(Cs-CsCsHH) + gauche(Cs(Cs(CsRR)CsRR)) + other(R) + group(Cs -(Cds-Cds)CsHH) + gauche(Cs(Cs(CsRR)RRR)) + other(R) + group(Cs-CsHHH) + gauche(Cs(Cs(CsRR)RRR)) + other(R) + group(Cds-CdsCsH) + gauche(CsOsCdSs) + other(R) + group(Cds-CdsHH) + gauche(CsOsCdSs) + other(R) + radical(RCCJ) + radical(RCCJCC) + radical(Cds_P)

C6H9(74)

[CH]=CC[CH]C[CH2]

81.14

75.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
145.13	98.29	29.67	42.42	60.70	70.43
Thermo group additivity estimation: group(Cs-(Cds-Cds)CsCsH) + gauche(Cs(Cs(CsRR)CsRR)) + other(R) + group(Cs-CsCsHH) + gauche(Cs(Cs(CsRR)CsRR)) + other(R) + group(Cs-CsHHH) + gauche(Cs(Cs(CsRR)RRR)) + other(R) + group(Cs-CsHHH) + gauche(Cs(Cs(CsRR)RRR)) + other(R) + group(Cds- CdsCsH) + gauche(CsOsCdSs) + other(R) + group(Cds-CdsHH) + gauche(CsOsCdSs) + other(R) + radical(Cds_P) + radical(RCCJ) + radical(Isobutyl)

C6H9(75)

[CH]=CC([CH2])C[CH2]

81.14

76.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
78.16	105.48	35.10	51.43	76.31	88.88
Thermo group additivity estimation: group(Cs-(Cds-Cds)CsCsH) + gauche(Cs(Cs(CsRR)CsRR)) + other(R) + group(Cs-CsCsHH) + gauche(Cs(Cs(CsRR)CsRR)) + other(R) + group(Cs-CsHHH) + gauche(Cs(Cs(CsRR)RRR)) + other(R) + group(Cs-CsHHH) + gauche(Cs(Cs(CsRR)RRR)) + other(R) + group(Cs -(Cds-Cds)HHH) + gauche(Cs(RRRR)) + other(R) + group(Cds-CdsCsH) + gauche(CsOsCdSs) + other(R) + group(Cds-CdsCsH) + gauche(CsOsCdSs) + other(R) + radical(RCCJ) + radical(Isobutyl)

C7H12(76)

[CH2]CC([CH2])C=CC

96.17

77.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
77.50	109.35	33.93	49.49	75.15	87.56
Thermo group additivity estimation: group(Cs-CsCsHH) + gauche(Cs(Cs(CsRR)CsRR)) + other(R) + group(Cs-CsCsHH) + gauche(Cs(Cs(CsRR)CsRR)) + other(R) + group(Cs -(Cds-Cds)CsHH) + gauche(Cs(Cs(CsRR)RRR)) + other(R) + group(Cs-CsHHH) + gauche(Cs(Cs(CsRR)RRR)) + other(R) + group(Cs-(Cds-Cds)HHH) + gauche(Cs(RRRR)) + other(R) + group(Cds-CdsCsH) + gauche(CsOsCdSs) + other(R) + group(Cds-CdsCsH) + gauche(CsOsCdSs) + other(R) + radical(RCCJCC) + radical(RCCJ)

C7H12(77)

[CH2]C[CH]CC=CC

96.17

78.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
12.31	99.35	33.94	50.82	76.41	88.21
Thermo group additivity estimation: group(Cs-(Cds-Cds)CsHH) + gauche(Cs(CsRRR)) + other(R) + group(Cs-(Cds-Cds)CsHH) + gauche(Cs(CsRRR)) + other(R) + group(Cs -(Cds-Cds)HHH) + gauche(Cs(RRRR)) + other(R) + group(Cds-CdsCsH) + gauche(CsOsCdSs) + other(R) + group(Cds-CdsCsH) + gauche(CsOsCdSs) + other(R) + group(Cds-CdsCsH) + gauche(CsOsCdSs) + other(R) + group(Cds-CdsHH) + gauche(CsOsCdSs) + other(R)

C7H12(78)

C=CCCC=CC

96.17

79.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
77.52	115.74	40.86	60.13	89.11	103.35
Thermo group additivity estimation: group(Cs-CsCsCsH) + gauche(Cs(Cs(CsRR)Cs(CsRR)CsR)) + other(R) + group(Cs-CsCsHH) + gauche(Cs(Cs(CsCsR)CsRR)) + other(R) + group(Cs-CsCsHH) + gauche(Cs(Cs(CsCsR)CsRR)) + other(R) + group(Cs-(Cds-Cds)CsHH) + gauche(Cs(Cs(CsRR)RRR)) + other(R) + group(Cs-CsHHH) + gauche(Cs(Cs(CsCsR)RRR)) + other(R) + group(Cs-CsHHH) + gauche(Cs(Cs(CsRR)RRR)) + other(R) + group(Cds- CdsCsH) + gauche(CsOsCdSs) + other(R) + group(Cds-CdsHH) + gauche(CsOsCdSs) + other(R) + radical(Isobutyl) + radical(RCCJ)

C8H14(79)

[CH2]CC([CH2])CCC=C

110.20

80.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
75.51	119.60	39.67	58.28	87.86	101.95
Thermo group additivity estimation: group(Cs-CsCsHH) + gauche(Cs(Cs(CsRR)Cs(CsRR)RR)) + other(R) + group(Cs-CsCsHH) + gauche(Cs(Cs(CsRR)Cs(CsRR)RR)) + other(R) + group(Cs-CsCsHH) + gauche(Cs(Cs(CsRR)CsRR)) + other(R) + group(Cs-CsCsHH) + gauche(Cs(Cs(CsRR)CsRR)) + other(R) + group(Cs-(Cds-Cds)CsHH) + gauche(Cs(Cs(CsRR)RRR)) + other(R) + group(Cs-CsHHH) + gauche(Cs(Cs(CsRR)RRR)) + other(R) + group(Cds-CdsCsH) + gauche(CsOsCdSs) + other(R) + group(Cds-CdsHH) + gauche(CsOsCdSs) + other(R) + radical(RCCJ) + radical(RCCJCC)

C8H14(80)

[CH2]C[CH]CCCC=C

110.20

81.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
140.71	128.23	39.97	56.80	86.53	101.32
Thermo group additivity estimation: group(Cs-CsCsHH) + gauche(Cs(Cs(CsRR)Cs(CsRR)RR)) + other(R) + group(Cs-CsCsHH) + gauche(Cs(Cs(CsRR)Cs(CsRR)RR)) + other(R) + group(Cs-CsCsHH) + gauche(Cs(Cs(CsRR)Cs(CsRR)RR)) + other(R) + group(Cs-CsCsHH) + gauche(Cs(Cs(CsRR)Cs(CsRR)RR)) + other(R) + group(Cs-CsCsHH) + gauche(Cs(Cs(CsRR)CsRR)) + other(R) + group(Cs-CsCsHH) + gauche(Cs(Cs(CsRR)CsRR)) + other(R) + group(Cs-CsHHH) + gauche(Cs(Cs(CsRR)RRR)) + other(R) + group(Cs-CsHHH) + gauche(Cs(Cs(CsRR)RRR)) + other(R) + radical(RCCJCC) + radical(RCCJ) + radical(RCCJCC) + radical(RCCJ)

C8H14(81)

[CH2]C[CH]CC[CH]C[CH2]

110.20

82.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
142.72	125.74	40.92	58.91	87.57	102.76
Thermo group additivity estimation: group(Cs-CsCsCsH) + gauche(Cs(Cs(CsRR)Cs(CsRR)CsR)) + other(R) + group(Cs-CsCsHH) + gauche(Cs(Cs(CsCsR)Cs(CsRR)RR)) + other(R) + group(Cs-CsCsHH) + gauche(Cs(Cs(CsCsR)CsRR)) + other(R) + group(Cs-CsCsHH) + gauche(Cs(Cs(CsRR)Cs(CsRR)RR)) + other(R) + group(Cs-CsCsHH) + gauche(Cs(Cs(CsRR)CsRR)) + other(R) + group(Cs-CsHHH) + gauche(Cs(Cs(CsCsR)RRR)) + other(R) + group(Cs-CsHHH) + gauche(Cs(Cs(CsRR)RRR)) + other(R) + group(Cs- CsHHH) + gauche(Cs(Cs(CsRR)RRR)) + other(R) + radical(Isobutyl) + radical(RCCJCC) + radical(RCCJ) + radical(RCCJ)

C8H14(82)

[CH2]C[CH]CC([CH2])C[CH2]

110.20

83.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
144.73	120.49	41.93	60.79	88.87	104.04
Thermo group additivity estimation: group(Cs-CsCsCsH) + gauche(Cs(Cs(CsCsR)Cs(CsRR)CsR)) + other(R) + group(Cs-CsCsCsH) + gauche(Cs(Cs(CsCsR)Cs(CsRR)CsR)) + other(R) + group(Cs-CsCsHH) + gauche(Cs(Cs(CsCsR)CsRR)) + other(R) + group(Cs-CsCsHH) + gauche(Cs(Cs(CsCsR)CsRR)) + other(R) + group(Cs-CsHHH) + gauche(Cs(Cs(CsCsR)RRR)) + other(R) + group(Cs-CsHHH) + gauche(Cs(Cs(CsCsR)RRR)) + other(R) + group(Cs-CsHHH) + gauche(Cs(Cs(CsRR)RRR)) + other(R) + group(Cs- CsHHH) + gauche(Cs(Cs(CsRR)RRR)) + other(R) + radical(RCCJ) + radical(RCCJ) + radical(Isobutyl) + radical(Isobutyl)

C8H14(83)

[CH2]CC([CH2])C([CH2])C[CH2]

110.20

84.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
80.27	105.25	37.21	58.90	89.88	104.45
Thermo group additivity estimation: group(Cs-CsCsCsH) + other(R) + group(Cs- CsCsCsH) + other(R) + group(Cs-CsCsHH) + other(R) + group(Cs-CsCsHH) + other(R) + group(Cs-CsCsHH) + other(R) + group(Cs-CsCsHH) + other(R) + group(Cs-CsHHH) + other(R) + group(Cs-CsHHH) + other(R) + ring(Cyclobutane) + radical(RCCJ) + radical(RCCJ)

C8H14(84)

[CH2]CC1CC(C[CH2])C1

110.20

85.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
80.27	105.25	37.21	58.90	89.88	104.45
Thermo group additivity estimation: group(Cs-CsCsCsH) + other(R) + group(Cs- CsCsCsH) + other(R) + group(Cs-CsCsHH) + other(R) + group(Cs-CsCsHH) + other(R) + group(Cs-CsCsHH) + other(R) + group(Cs-CsCsHH) + other(R) + group(Cs-CsHHH) + other(R) + group(Cs-CsHHH) + other(R) + ring(Cyclobutane) + radical(RCCJ) + radical(RCCJ)

C8H14(85)

[CH2]CC1CCC1C[CH2]

110.20

86.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
10.32	108.22	39.67	59.58	89.15	102.68
Thermo group additivity estimation: group(Cs-CsCsHH) + gauche(Cs(Cs(CsRR)CsRR)) + other(R) + group(Cs-CsCsHH) + gauche(Cs(Cs(CsRR)CsRR)) + other(R) + group(Cs -(Cds-Cds)CsHH) + gauche(Cs(Cs(CsRR)RRR)) + other(R) + group(Cs-(Cds-Cds)CsHH) + gauche(Cs(Cs(CsRR)RRR)) + other(R) + group(Cds-CdsCsH) + gauche(CsOsCdSs) + other(R) + group(Cds-CdsCsH) + gauche(CsOsCdSs) + other(R) + group(Cds-CdsHH) + gauche(CsOsCdSs) + other(R) + group(Cds-CdsHH) + gauche(CsOsCdSs) + other(R)

C8H14(86)

C=CCCCCC=C

110.20

87.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
48.00	64.58	17.38	26.90	40.11	46.76
Thermo group additivity estimation: group(Cs-(Cds-Cds)CsHH) + other(R) + group(Cs-(Cds-Cds)CsHH) + other(R) + group(Cds-CdsCsCs) + other(R) + group(Cds- CdsHH) + other(R) + ring(Methylene_cyclopropane)

C4H6(87)

C=C1CC1

54.09

88.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
49.97	72.25	17.66	26.89	42.31	50.05
Thermo group additivity estimation: group(Cs-CsCsCsH) + other(R) + group(Cs- CsCsHH) + other(R) + group(Cs-CsCsHH) + other(R) + group(Cs-CsHHH) + other(R) + ring(Cyclopropane) + radical(Tertalkyl)

C4H7(88)

C[C]1CC1

55.10

89.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
59.47	71.52	17.17	27.37	42.82	50.50
Thermo group additivity estimation: group(Cs-CsCsCsH) + other(R) + group(Cs- CsCsHH) + other(R) + group(Cs-CsCsHH) + other(R) + group(Cs-CsHHH) + other(R) + ring(Cyclopropane) + radical(cyclopropane)

C4H7(89)

CC1[CH]C1

55.10

90.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
98.96	75.96	17.08	25.05	38.51	46.24
Thermo group additivity estimation: group(Cs-CsCsCsH) + other(R) + group(Cs- CsCsHH) + other(R) + group(Cs-CsCsHH) + other(R) + group(Cs-CsHHH) + other(R) + ring(Cyclopropane) + radical(Tertalkyl) + radical(Isobutyl)

C4H6(90)

[CH2][C]1CC1

54.09

91.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
108.46	75.23	16.59	25.53	39.04	46.68
Thermo group additivity estimation: group(Cs-CsCsCsH) + other(R) + group(Cs- CsCsHH) + other(R) + group(Cs-CsCsHH) + other(R) + group(Cs-CsHHH) + other(R) + ring(Cyclopropane) + radical(cyclopropane) + radical(Isobutyl)

C4H6(91)

[CH2]C1[CH]C1

54.09

92.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
114.49	81.57	21.40	29.57	43.05	52.32
Thermo group additivity estimation: group(Cs-CsCsCsH) + gauche(Cs(CsCsCsR)) + other(R) + group(Cs-CsHHH) + gauche(Cs(Cs(CsCsR)RRR)) + other(R) + group(Cs- CsHHH) + gauche(Cs(Cs(CsCsR)RRR)) + other(R) + group(Cs-CsHHH) + gauche(Cs(Cs(CsCsR)RRR)) + other(R) + radical(Isobutyl) + radical(Isobutyl) + radical(Isobutyl)

C4H7(92)

[CH2]C([CH2])[CH2]

55.10

93.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
5.57	67.01	18.53	30.34	47.04	55.53
Thermo group additivity estimation: group(Cs-CsCsCsH) + other(R) + group(Cs- CsCsHH) + other(R) + group(Cs-CsCsHH) + other(R) + group(Cs-CsHHH) + other(R) + ring(Cyclopropane)

CC1CC1(93)

CC1CC1

56.11

94.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
0.64	76.43	23.99	38.59	59.40	69.75
Thermo group additivity estimation: group(Cs-CsCsCsH) + other(R) + group(Cs- CsCsHH) + other(R) + group(Cs-CsCsHH) + other(R) + group(Cs-CsCsHH) + other(R) + group(Cs-CsHHH) + other(R) + ring(Cyclopropane)

C5H10(94)

CCC1CC1

70.13

95.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
-4.29	85.85	29.45	46.82	71.77	83.97
Thermo group additivity estimation: group(Cs-CsCsCsH) + other(R) + group(Cs- CsCsHH) + other(R) + group(Cs-CsCsHH) + other(R) + group(Cs-CsCsHH) + other(R) + group(Cs-CsCsHH) + other(R) + group(Cs-CsHHH) + other(R) + ring(Cyclopropane)

C6H12(95)

CCCC1CC1

84.16

96.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
44.71	89.26	28.68	44.93	68.07	79.31
Thermo group additivity estimation: group(Cs-CsCsCsH) + other(R) + group(Cs- CsCsHH) + other(R) + group(Cs-CsCsHH) + other(R) + group(Cs-CsCsHH) + other(R) + group(Cs-CsCsHH) + other(R) + group(Cs-CsHHH) + other(R) + ring(Cyclopropane) + radical(RCCJ)

C6H11(96)

[CH2]CCC1CC1

83.15

97.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
-9.22	95.27	34.91	55.06	84.15	98.19
Thermo group additivity estimation: group(Cs-CsCsCsH) + other(R) + group(Cs- CsCsHH) + other(R) + group(Cs-CsCsHH) + other(R) + group(Cs-CsCsHH) + other(R) + group(Cs-CsCsHH) + other(R) + group(Cs-CsCsHH) + other(R) + group(Cs-CsHHH) + other(R) + ring(Cyclopropane)

C7H14(97)

CCCCC1CC1

98.19

98.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
25.86	84.16	26.68	42.56	64.47	75.09
Thermo group additivity estimation: group(Cs-CsCsCsH) + other(R) + group(Cs- CsCsHH) + other(R) + group(Cs-CsCsHH) + other(R) + group(Cs-(Cds-Cds)CsHH) + other(R) + group(Cds-CdsCsH) + other(R) + group(Cds-CdsHH) + other(R) + ring(Cyclopropane)

C6H10(98)

C=CCC1CC1

82.14

99.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
84.96	85.55	26.49	41.22	61.01	70.56
Thermo group additivity estimation: group(Cs-CsCsCsH) + other(R) + group(Cs- CsCsHH) + other(R) + group(Cs-CsCsHH) + other(R) + group(Cs-(Cds-Cds)CsHH) + other(R) + group(Cds-CdsCsH) + other(R) + group(Cds-CdsHH) + other(R) + ring(Cyclopropane) + radical(Cds_P)

C6H9(99)

[CH]=CCC1CC1

81.14

100.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
17.99	92.75	31.89	50.26	76.51	89.05
Thermo group additivity estimation: group(Cs-CsCsCsH) + other(R) + group(Cs- CsCsHH) + other(R) + group(Cs-CsCsHH) + other(R) + group(Cs-(Cds-Cds)CsHH) + other(R) + group(Cs-(Cds-Cds)HHH) + other(R) + group(Cds-CdsCsH) + other(R) + group(Cds-CdsCsH) + other(R) + ring(Cyclopropane)

C7H12(100)

CC=CCC1CC1

96.17

101.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
81.60	109.13	38.75	59.63	89.12	104.20
Thermo group additivity estimation: group(Cs-CsCsCsH) + other(R) + group(Cs- CsCsCsH) + other(R) + group(Cs-CsCsHH) + other(R) + group(Cs-CsCsHH) + other(R) + group(Cs-CsCsHH) + other(R) + group(Cs-CsCsHH) + other(R) + group(Cs-CsHHH) + other(R) + group(Cs-CsHHH) + other(R) + ring(Cyclopropane) + radical(RCCJ) + radical(Isobutyl)

C8H14(101)

[CH2]CC([CH2])CC1CC1

110.20

102.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
81.19	113.00	37.83	57.54	88.26	102.73
Thermo group additivity estimation: group(Cs-CsCsCsH) + other(R) + group(Cs- CsCsHH) + other(R) + group(Cs-CsCsHH) + other(R) + group(Cs-CsCsHH) + other(R) + group(Cs-CsCsHH) + other(R) + group(Cs-CsCsHH) + other(R) + group(Cs-CsCsHH) + other(R) + group(Cs-CsHHH) + other(R) + ring(Cyclopropane) + radical(RCCJCC) + radical(RCCJ)

C8H14(102)

[CH2]C[CH]CCC1CC1

110.20

103.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
16.00	103.00	37.61	59.03	89.23	103.53
Thermo group additivity estimation: group(Cs-CsCsCsH) + other(R) + group(Cs- CsCsHH) + other(R) + group(Cs-CsCsHH) + other(R) + group(Cs-CsCsHH) + other(R) + group(Cs-CsCsHH) + other(R) + group(Cs-(Cds-Cds)CsHH) + other(R) + group(Cds- CdsCsH) + other(R) + group(Cds-CdsHH) + other(R) + ring(Cyclopropane)

C8H14(103)

C=CCCCC1CC1

110.20

104.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
21.68	95.02	35.57	58.46	89.43	104.34
Thermo group additivity estimation: group(Cs-CsCsCsH) + other(R) + group(Cs- CsCsCsH) + other(R) + group(Cs-CsCsHH) + other(R) + group(Cs-CsCsHH) + other(R) + group(Cs-CsCsHH) + other(R) + group(Cs-CsCsHH) + other(R) + group(Cs-CsCsHH) + other(R) + group(Cs-CsCsHH) + other(R) + ring(Cyclopropane) + ring(Cyclopropane)

C8H14(104)

C1CC1CCC1CC1

110.20

105.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
85.37	74.58	20.66	30.34	46.45	54.33
Thermo group additivity estimation: group(Cs-(Cds-Cds)HHH) + gauche(Cs(RRRR)) + other(R) + group(Cs-(Cds-Cds)HHH) + gauche(Cs(RRRR)) + other(R) + group(Cds- CdsCsH) + gauche(CsOsCdSs) + other(R) + group(Cds-CdsCsH) + gauche(CsOsCdSs) + other(R) + radical(AllylJ2_triplet)

C4H6(105)

[CH]=C[CH]C

54.09

106.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
73.78	68.69	19.28	26.97	37.20	43.20
Thermo group additivity estimation: group(Cds-Cds(Cds-Cds)H) + gauche(CsOsCdSs) + other(R) + group(Cds-Cds(Cds-Cds)H) + gauche(CsOsCdSs) + other(R) + group(Cds- CdsHH) + gauche(CsOsCdSs) + other(R) + group(Cds-CdsHH) + gauche(CsOsCdSs) + other(R) + radical(C=CJC=C)

C4H5(106)

C=[C]C=C

53.08

107.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
41.97	84.06	25.16	37.42	55.47	65.40
Thermo group additivity estimation: group(Cs-(Cds-Cds)CsCsH) + gauche(Cs(CsCsRR)) + other(R) + group(Cs-CsHHH) + gauche(Cs(Cs(CsRR)RRR)) + other(R) + group(Cs-CsHHH) + gauche(Cs(Cs(CsRR)RRR)) + other(R) + group(Cds- CdsCsH) + gauche(CsOsCdSs) + other(R) + group(Cds-CdsHH) + gauche(CsOsCdSs) + other(R) + radical(Isobutyl)

C5H9(107)

[CH2]C(C)C=C

69.12

108.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
28.12	80.44	25.19	37.83	56.29	65.24
Thermo group additivity estimation: group(Cs-(Cds-Cds)CsHH) + gauche(Cs(CsRRR)) + other(R) + group(Cs-CsHHH) + gauche(Cs(CsRRR)) + other(R) + group(Cs-(Cds- Cds)HHH) + gauche(Cs(RRRR)) + other(R) + group(Cds-CdsCsH) + gauche(CsOsCdSs) + other(R) + group(Cds-CdsCsH) + gauche(CsOsCdSs) + other(R) + radical(Allyl_P)

C5H9(108)

C=C[CH]CC

69.12

109.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
37.04	93.48	30.63	45.66	67.85	79.62
Thermo group additivity estimation: group(Cs-(Cds-Cds)CsCsH) + gauche(Cs(Cs(CsRR)CsRR)) + other(R) + group(Cs-CsCsHH) + gauche(Cs(Cs(CsRR)CsRR)) + other(R) + group(Cs-CsHHH) + gauche(Cs(Cs(CsRR)RRR)) + other(R) + group(Cs-CsHHH) + gauche(Cs(Cs(CsRR)RRR)) + other(R) + group(Cds- CdsCsH) + gauche(CsOsCdSs) + other(R) + group(Cds-CdsHH) + gauche(CsOsCdSs) + other(R) + radical(Isobutyl)

C6H11(109)

[CH2]C(C=C)CC

83.15

110.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
23.19	89.86	30.65	46.06	68.69	79.45
Thermo group additivity estimation: group(Cs-CsCsHH) + gauche(Cs(CsCsRR)) + other(R) + group(Cs-(Cds-Cds)CsHH) + gauche(Cs(Cs(CsRR)RRR)) + other(R) + group (Cs-CsHHH) + gauche(Cs(Cs(CsRR)RRR)) + other(R) + group(Cs-(Cds-Cds)HHH) + gauche(Cs(RRRR)) + other(R) + group(Cds-CdsCsH) + gauche(CsOsCdSs) + other(R) + group(Cds-CdsCsH) + gauche(CsOsCdSs) + other(R) + radical(Allyl_P)

C6H11(110)

C=C[CH]CCC

83.15

111.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
72.18	93.28	29.88	44.16	65.00	74.78
Thermo group additivity estimation: group(Cs-CsCsHH) + gauche(Cs(CsCsRR)) + other(R) + group(Cs-(Cds-Cds)CsHH) + gauche(Cs(Cs(CsRR)RRR)) + other(R) + group (Cs-CsHHH) + gauche(Cs(Cs(CsRR)RRR)) + other(R) + group(Cs-(Cds-Cds)HHH) + gauche(Cs(RRRR)) + other(R) + group(Cds-CdsCsH) + gauche(CsOsCdSs) + other(R) + group(Cds-CdsCsH) + gauche(CsOsCdSs) + other(R) + radical(RCCJ) + radical(Allyl_P)

C6H10(111)

[CH2]CC[CH]C=C

82.14

112.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
-1.03	75.59	24.46	41.19	65.46	76.85
Thermo group additivity estimation: group(Cs-CsCsHH) + other(R) + group(Cs- CsCsHH) + other(R) + group(Cs-(Cds-Cds)CsHH) + other(R) + group(Cs-(Cds- Cds)CsHH) + other(R) + group(Cds-CdsCsH) + other(R) + group(Cds-CdsCsH) + other(R) + ring(Cyclohexene)

C6H10(112)

C1=CCCCC1

82.14

113.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
24.78	81.95	25.33	41.92	65.12	76.19
Thermo group additivity estimation: group(Cs-(Cds-Cds)CsCsH) + other(R) + group (Cs-CsCsHH) + other(R) + group(Cs-CsCsHH) + other(R) + group(Cs-CsCsHH) + other(R) + group(Cds-CdsCsH) + other(R) + group(Cds-CdsHH) + other(R) + ring(Cyclobutane)

C6H10(113)

C=CC1CCC1

82.14

114.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
32.11	102.90	36.10	53.89	80.26	93.83
Thermo group additivity estimation: group(Cs-(Cds-Cds)CsCsH) + gauche(Cs(Cs(CsRR)CsRR)) + other(R) + group(Cs-CsCsHH) + gauche(Cs(Cs(CsRR)Cs(CsRR)RR)) + other(R) + group(Cs-CsCsHH) + gauche(Cs(Cs(CsRR)CsRR)) + other(R) + group(Cs-CsHHH) + gauche(Cs(Cs(CsRR)RRR)) + other(R) + group(Cs-CsHHH) + gauche(Cs(Cs(CsRR)RRR)) + other(R) + group(Cds- CdsCsH) + gauche(CsOsCdSs) + other(R) + group(Cds-CdsHH) + gauche(CsOsCdSs) + other(R) + radical(Isobutyl)

C7H13(114)

[CH2]C(C=C)CCC

97.18

115.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
18.26	99.28	36.13	54.29	81.12	93.65
Thermo group additivity estimation: group(Cs-CsCsHH) + gauche(Cs(Cs(CsRR)CsRR)) + other(R) + group(Cs-CsCsHH) + gauche(Cs(Cs(CsRR)CsRR)) + other(R) + group(Cs -(Cds-Cds)CsHH) + gauche(Cs(Cs(CsRR)RRR)) + other(R) + group(Cs-CsHHH) + gauche(Cs(Cs(CsRR)RRR)) + other(R) + group(Cs-(Cds-Cds)HHH) + gauche(Cs(RRRR)) + other(R) + group(Cds-CdsCsH) + gauche(CsOsCdSs) + other(R) + group(Cds-CdsCsH) + gauche(CsOsCdSs) + other(R) + radical(Allyl_P)

C7H13(115)

C=C[CH]CCCC

97.18

116.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
67.40	90.07	29.30	41.73	60.69	70.50
Thermo group additivity estimation: group(Cs-(Cds-Cds)(Cds-Cds)CsH) + gauche(Cs(CsRRR)) + other(R) + group(Cs-CsHHH) + gauche(Cs(CsRRR)) + other(R) + group(Cds-CdsCsH) + gauche(CsOsCdSs) + other(R) + group(Cds-CdsCsH) + gauche(CsOsCdSs) + other(R) + group(Cds-CdsHH) + gauche(CsOsCdSs) + other(R) + group(Cds-CdsHH) + gauche(CsOsCdSs) + other(R) + radical(Isobutyl)

C6H9(116)

[CH2]C(C=C)C=C

81.14

117.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
53.64	88.19	27.87	41.79	61.31	70.51
Thermo group additivity estimation: group(Cs-(Cds-Cds)(Cds-Cds)HH) + gauche(Cs(RRRR)) + other(R) + group(Cs-(Cds-Cds)HHH) + gauche(Cs(RRRR)) + other(R) + group(Cds-CdsCsH) + gauche(CsOsCdSs) + other(R) + group(Cds-CdsCsH) + gauche(CsOsCdSs) + other(R) + group(Cds-CdsCsH) + gauche(CsOsCdSs) + other(R) + group(Cds-CdsHH) + gauche(CsOsCdSs) + other(R) + radical(Allyl_P)

C6H9(117)

C=C[CH]CC=C

81.14

118.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
112.73	89.58	27.68	40.45	57.85	65.98
Thermo group additivity estimation: group(Cs-(Cds-Cds)(Cds-Cds)HH) + gauche(Cs(RRRR)) + other(R) + group(Cs-(Cds-Cds)HHH) + gauche(Cs(RRRR)) + other(R) + group(Cds-CdsCsH) + gauche(CsOsCdSs) + other(R) + group(Cds-CdsCsH) + gauche(CsOsCdSs) + other(R) + group(Cds-CdsCsH) + gauche(CsOsCdSs) + other(R) + group(Cds-CdsHH) + gauche(CsOsCdSs) + other(R) + radical(Allyl_P) + radical(Cds_P)

C6H8(118)

[CH]=CC[CH]C=C

80.13

119.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
126.49	91.46	29.06	40.45	57.10	66.01
Thermo group additivity estimation: group(Cs-(Cds-Cds)(Cds-Cds)CsH) + gauche(Cs(CsRRR)) + other(R) + group(Cs-CsHHH) + gauche(Cs(CsRRR)) + other(R) + group(Cds-CdsCsH) + gauche(CsOsCdSs) + other(R) + group(Cds-CdsCsH) + gauche(CsOsCdSs) + other(R) + group(Cds-CdsHH) + gauche(CsOsCdSs) + other(R) + group(Cds-CdsHH) + gauche(CsOsCdSs) + other(R) + radical(Cds_P) + radical(Isobutyl)

C6H8(119)

[CH]=CC([CH2])C=C

80.13

120.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
26.30	76.29	22.65	37.26	57.84	67.49
Thermo group additivity estimation: group(Cs-(Cds-Cds)(Cds-Cds)HH) + other(R) + group(Cs-(Cds-Cds)(Cds-Cds)HH) + other(R) + group(Cds-CdsCsH) + other(R) + group (Cds-CdsCsH) + other(R) + group(Cds-CdsCsH) + other(R) + group(Cds-CdsCsH) + other(R) + ring(1,4-Cyclohexadiene)

C6H8(120)

C1=CCC=CC1

80.13

121.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
59.53	98.66	34.44	49.52	72.60	84.49
Thermo group additivity estimation: group(Cs-(Cds-Cds)(Cds-Cds)CsH) + gauche(Cs(CsRRR)) + other(R) + group(Cs-CsHHH) + gauche(Cs(CsRRR)) + other(R) + group(Cs-(Cds-Cds)HHH) + gauche(Cs(RRRR)) + other(R) + group(Cds-CdsCsH) + gauche(CsOsCdSs) + other(R) + group(Cds-CdsCsH) + gauche(CsOsCdSs) + other(R) + group(Cds-CdsCsH) + gauche(CsOsCdSs) + other(R) + group(Cds-CdsHH) + gauche(CsOsCdSs) + other(R) + radical(Isobutyl)

C7H11(121)

[CH2]C(C=C)C=CC

95.16

122.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
45.77	96.78	33.08	49.49	73.40	84.46
Thermo group additivity estimation: group(Cs-(Cds-Cds)(Cds-Cds)HH) + gauche(Cs(RRRR)) + other(R) + group(Cs-(Cds-Cds)HHH) + gauche(Cs(RRRR)) + other(R) + group(Cs-(Cds-Cds)HHH) + gauche(Cs(RRRR)) + other(R) + group(Cds- CdsCsH) + gauche(CsOsCdSs) + other(R) + group(Cds-CdsCsH) + gauche(CsOsCdSs) + other(R) + group(Cds-CdsCsH) + gauche(CsOsCdSs) + other(R) + group(Cds-CdsCsH) + gauche(CsOsCdSs) + other(R) + radical(Allyl_P)

C7H11(122)

C=C[CH]CC=CC

95.16

123.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
57.33	110.63	38.79	57.86	85.34	99.17
Thermo group additivity estimation: group(Cs-(Cds-Cds)CsCsH) + gauche(Cs(Cs(CsRR)CsRR)) + other(R) + group(Cs-CsCsHH) + gauche(Cs(Cs(CsRR)CsRR)) + other(R) + group(Cs-(Cds-Cds)CsHH) + gauche(Cs(Cs(CsRR)RRR)) + other(R) + group(Cs-CsHHH) + gauche(Cs(Cs(CsRR)RRR)) + other(R) + group(Cds-CdsCsH) + gauche(CsOsCdSs) + other(R) + group(Cds-CdsCsH) + gauche(CsOsCdSs) + other(R) + group(Cds-CdsHH) + gauche(CsOsCdSs) + other(R) + group(Cds-CdsHH) + gauche(CsOsCdSs) + other(R) + radical(Isobutyl)

C8H13(123)

[CH2]C(C=C)CCC=C

109.19

124.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
43.48	107.01	38.82	58.26	86.20	98.99
Thermo group additivity estimation: group(Cs-CsCsHH) + gauche(Cs(CsCsRR)) + other(R) + group(Cs-(Cds-Cds)CsHH) + gauche(Cs(Cs(CsRR)RRR)) + other(R) + group(Cs-(Cds-Cds)CsHH) + gauche(Cs(Cs(CsRR)RRR)) + other(R) + group(Cs-(Cds- Cds)HHH) + gauche(Cs(RRRR)) + other(R) + group(Cds-CdsCsH) + gauche(CsOsCdSs) + other(R) + group(Cds-CdsCsH) + gauche(CsOsCdSs) + other(R) + group(Cds-CdsCsH) + gauche(CsOsCdSs) + other(R) + group(Cds-CdsHH) + gauche(CsOsCdSs) + other(R) + radical(Allyl_P)

C8H13(124)

C=C[CH]CCCC=C

109.19

125.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
108.67	117.02	38.88	56.92	84.98	98.24
Thermo group additivity estimation: group(Cs-CsCsHH) + gauche(Cs(Cs(CsRR)Cs(CsRR)RR)) + other(R) + group(Cs-CsCsHH) + gauche(Cs(Cs(CsRR)CsRR)) + other(R) + group(Cs-CsCsHH) + gauche(Cs(Cs(CsRR)CsRR)) + other(R) + group(Cs-(Cds-Cds)CsHH) + gauche(Cs(Cs(CsRR)RRR)) + other(R) + group(Cs-CsHHH) + gauche(Cs(Cs(CsRR)RRR)) + other(R) + group(Cs-(Cds-Cds)HHH) + gauche(Cs(RRRR)) + other(R) + group(Cds- CdsCsH) + gauche(CsOsCdSs) + other(R) + group(Cds-CdsCsH) + gauche(CsOsCdSs) + other(R) + radical(Allyl_P) + radical(RCCJ) + radical(RCCJCC)

C8H13(125)

[CH2]C[CH]CC[CH]C=C

109.19

126.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
122.52	120.64	38.90	56.53	84.08	98.45
Thermo group additivity estimation: group(Cs-(Cds-Cds)CsCsH) + gauche(Cs(Cs(CsRR)CsRR)) + other(R) + group(Cs-CsCsHH) + gauche(Cs(Cs(CsRR)Cs(CsRR)RR)) + other(R) + group(Cs-CsCsHH) + gauche(Cs(Cs(CsRR)Cs(CsRR)RR)) + other(R) + group(Cs-CsCsHH) + gauche(Cs(Cs(CsRR)CsRR)) + other(R) + group(Cs-CsHHH) + gauche(Cs(Cs(CsRR)RRR)) + other(R) + group(Cs-CsHHH) + gauche(Cs(Cs(CsRR)RRR)) + other(R) + group(Cds- CdsCsH) + gauche(CsOsCdSs) + other(R) + group(Cds-CdsHH) + gauche(CsOsCdSs) + other(R) + radical(RCCJ) + radical(RCCJCC) + radical(Isobutyl)

C8H13(126)

[CH2]C[CH]CC([CH2])C=C

109.19

127.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
109.88	113.15	39.97	58.84	86.11	99.66
Thermo group additivity estimation: group(Cs-CsCsCsH) + gauche(Cs(Cs(CsRR)CsCsR)) + other(R) + group(Cs-CsCsHH) + gauche(Cs(Cs(CsCsR)CsRR)) + other(R) + group(Cs-(Cds-Cds)CsHH) + gauche(Cs(Cs(CsCsR)RRR)) + other(R) + group(Cs-CsHHH) + gauche(Cs(Cs(CsCsR)RRR)) + other(R) + group(Cs-CsHHH) + gauche(Cs(Cs(CsRR)RRR)) + other(R) + group(Cs -(Cds-Cds)HHH) + gauche(Cs(RRRR)) + other(R) + group(Cds-CdsCsH) + gauche(CsOsCdSs) + other(R) + group(Cds-CdsCsH) + gauche(CsOsCdSs) + other(R) + radical(Allyl_P) + radical(RCCJ) + radical(Isobutyl)

C8H13(127)

[CH2]CC([CH2])C[CH]C=C

109.19

128.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
124.53	116.77	39.94	58.45	85.22	99.84
Thermo group additivity estimation: group(Cs-CsCsCsH) + gauche(Cs(Cs(CsRR)Cs(CsRR)CsR)) + other(R) + group(Cs-(Cds-Cds)CsCsH) + gauche(Cs(Cs(CsCsR)CsRR)) + other(R) + group(Cs-CsCsHH) + gauche(Cs(Cs(CsCsR)CsRR)) + other(R) + group(Cs-CsHHH) + gauche(Cs(Cs(CsCsR)RRR)) + other(R) + group(Cs-CsHHH) + gauche(Cs(Cs(CsRR)RRR)) + other(R) + group(Cs-CsHHH) + gauche(Cs(Cs(CsRR)RRR)) + other(R) + group(Cds- CdsCsH) + gauche(CsOsCdSs) + other(R) + group(Cds-CdsHH) + gauche(CsOsCdSs) + other(R) + radical(Isobutyl) + radical(Isobutyl) + radical(RCCJ)

C8H13(128)

[CH2]CC([CH2])C([CH2])C=C

109.19

129.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
35.87	95.16	34.34	55.84	86.60	100.90
Thermo group additivity estimation: group(Cs-CsCsCsH) + other(R) + group(Cs- CsCsHH) + other(R) + group(Cs-CsCsHH) + other(R) + group(Cs-(Cds-Cds)CsHH) + other(R) + group(Cs-(Cds-Cds)CsHH) + other(R) + group(Cs-CsHHH) + other(R) + group(Cds-CdsCsH) + other(R) + group(Cds-CdsCsH) + other(R) + ring(Cyclohexene) + radical(RCCJ)

C8H13(129)

[CH2]CC1CC=CCC1

109.19

130.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
61.68	101.52	35.21	56.57	86.26	100.24
Thermo group additivity estimation: group(Cs-CsCsCsH) + other(R) + group(Cs -(Cds-Cds)CsCsH) + other(R) + group(Cs-CsCsHH) + other(R) + group(Cs-CsCsHH) + other(R) + group(Cs-CsCsHH) + other(R) + group(Cs-CsHHH) + other(R) + group(Cds- CdsCsH) + other(R) + group(Cds-CdsHH) + other(R) + ring(Cyclobutane) + radical(RCCJ)

C8H13(130)

[CH2]CC1CC(C=C)C1

109.19

131.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
61.68	101.52	35.21	56.57	86.26	100.24
Thermo group additivity estimation: group(Cs-CsCsCsH) + other(R) + group(Cs -(Cds-Cds)CsCsH) + other(R) + group(Cs-CsCsHH) + other(R) + group(Cs-CsCsHH) + other(R) + group(Cs-CsCsHH) + other(R) + group(Cs-CsHHH) + other(R) + group(Cds- CdsCsH) + other(R) + group(Cds-CdsHH) + other(R) + ring(Cyclobutane) + radical(RCCJ)

C8H13(131)

[CH2]CC1CCC1C=C

109.19

132.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
63.01	104.03	36.75	57.30	85.51	99.99
Thermo group additivity estimation: group(Cs-CsCsCsH) + other(R) + group(Cs -(Cds-Cds)CsCsH) + other(R) + group(Cs-CsCsHH) + other(R) + group(Cs-CsCsHH) + other(R) + group(Cs-CsCsHH) + other(R) + group(Cs-CsHHH) + other(R) + group(Cds- CdsCsH) + other(R) + group(Cds-CdsHH) + other(R) + ring(Cyclopropane) + radical(Isobutyl)

C8H13(132)

[CH2]C(C=C)CC1CC1

109.19

133.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
49.16	100.41	36.77	57.70	86.32	99.82
Thermo group additivity estimation: group(Cs-CsCsCsH) + other(R) + group(Cs- CsCsHH) + other(R) + group(Cs-CsCsHH) + other(R) + group(Cs-CsCsHH) + other(R) + group(Cs-(Cds-Cds)CsHH) + other(R) + group(Cs-(Cds-Cds)HHH) + other(R) + group (Cds-CdsCsH) + other(R) + group(Cds-CdsCsH) + other(R) + ring(Cyclopropane) + radical(Allyl_P)

C8H13(133)

C=C[CH]CCC1CC1

109.19

134.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
76.63	103.05	37.98	56.93	83.26	95.30
Thermo group additivity estimation: group(Cs-(Cds-Cds)CsHH) + gauche(Cs(CsRRR)) + other(R) + group(Cs-(Cds-Cds)CsHH) + gauche(Cs(CsRRR)) + other(R) + group(Cs -(Cds-Cds)HHH) + gauche(Cs(RRRR)) + other(R) + group(Cs-(Cds-Cds)HHH) + gauche(Cs(RRRR)) + other(R) + group(Cds-CdsCsH) + gauche(CsOsCdSs) + other(R) + group(Cds-CdsCsH) + gauche(CsOsCdSs) + other(R) + group(Cds-CdsCsH) + gauche(CsOsCdSs) + other(R) + group(Cds-CdsCsH) + gauche(CsOsCdSs) + other(R) + radical(Allyl_P) + radical(Allyl_P)

C8H12(134)

C=C[CH]CC[CH]C=C

108.18

135.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
90.48	108.05	37.95	56.53	82.41	95.47
Thermo group additivity estimation: group(Cs-(Cds-Cds)CsCsH) + gauche(Cs(CsCsRR)) + other(R) + group(Cs-(Cds-Cds)CsHH) + gauche(Cs(Cs(CsRR)RRR)) + other(R) + group(Cs-CsHHH) + gauche(Cs(Cs(CsRR)RRR)) + other(R) + group(Cs-(Cds-Cds)HHH) + gauche(Cs(RRRR)) + other(R) + group(Cds- CdsCsH) + gauche(CsOsCdSs) + other(R) + group(Cds-CdsCsH) + gauche(CsOsCdSs) + other(R) + group(Cds-CdsCsH) + gauche(CsOsCdSs) + other(R) + group(Cds-CdsHH) + gauche(CsOsCdSs) + other(R) + radical(Isobutyl) + radical(Allyl_P)

C8H12(135)

[CH2]C(C=C)C[CH]C=C

108.18

136.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
104.33	110.29	37.93	56.14	81.58	95.64
Thermo group additivity estimation: group(Cs-(Cds-Cds)CsCsH) + gauche(Cs(Cs(CsRR)CsRR)) + other(R) + group(Cs-(Cds-Cds)CsCsH) + gauche(Cs(Cs(CsRR)CsRR)) + other(R) + group(Cs-CsHHH) + gauche(Cs(Cs(CsRR)RRR)) + other(R) + group(Cs-CsHHH) + gauche(Cs(Cs(CsRR)RRR)) + other(R) + group(Cds- CdsCsH) + gauche(CsOsCdSs) + other(R) + group(Cds-CdsCsH) + gauche(CsOsCdSs) + other(R) + group(Cds-CdsHH) + gauche(CsOsCdSs) + other(R) + group(Cds-CdsHH) + gauche(CsOsCdSs) + other(R) + radical(Isobutyl) + radical(Isobutyl)

C8H12(136)

[CH2]C(C=C)C([CH2])C=C

108.18

137.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
17.27	90.06	32.34	53.51	82.98	96.69
Thermo group additivity estimation: group(Cs-(Cds-Cds)CsCsH) + other(R) + group (Cs-CsCsHH) + other(R) + group(Cs-(Cds-Cds)CsHH) + other(R) + group(Cs-(Cds- Cds)CsHH) + other(R) + group(Cds-CdsCsH) + other(R) + group(Cds-CdsCsH) + other(R) + group(Cds-CdsCsH) + other(R) + group(Cds-CdsHH) + other(R) + ring(Cyclohexene)

C8H12(137)

C=CC1CC=CCC1

108.18

138.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
43.08	95.04	33.21	54.24	82.64	96.02
Thermo group additivity estimation: group(Cs-(Cds-Cds)CsCsH) + other(R) + group(Cs-(Cds-Cds)CsCsH) + other(R) + group(Cs-CsCsHH) + other(R) + group(Cs- CsCsHH) + other(R) + group(Cds-CdsCsH) + other(R) + group(Cds-CdsCsH) + other(R) + group(Cds-CdsHH) + other(R) + group(Cds-CdsHH) + other(R) + ring(Cyclobutane)

C8H12(138)

C=CC1CC(C=C)C1

108.18

139.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
43.08	95.04	33.21	54.24	82.64	96.02
Thermo group additivity estimation: group(Cs-(Cds-Cds)CsCsH) + other(R) + group(Cs-(Cds-Cds)CsCsH) + other(R) + group(Cs-CsCsHH) + other(R) + group(Cs- CsCsHH) + other(R) + group(Cds-CdsCsH) + other(R) + group(Cds-CdsCsH) + other(R) + group(Cds-CdsHH) + other(R) + group(Cds-CdsHH) + other(R) + ring(Cyclobutane)

C8H12(139)

C=CC1CCC1C=C

108.18

140.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
38.85	69.81	19.32	27.38	39.98	46.04
Thermo group additivity estimation: group(Cs-(Cds-Cds)HHH) + gauche(Cs(RRRR)) + other(R) + group(Cds-CdsCsH) + gauche(CsOsCdSs) + other(R) + group(Cds-CdsHH) + gauche(CsOsCdSs) + other(R) + group(Cdd-CdsCds) + other(R)

C4H6(140)

C=C=CC

54.09

141.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
89.77	72.45	19.72	27.63	40.09	46.09
Thermo group additivity estimation: group(Cs-(Cds-Cds)HHH) + gauche(Cs(RRRR)) + other(R) + group(Cs-(Cds-Cds)HHH) + gauche(Cs(RRRR)) + other(R) + group(Cds- CdsCsH) + gauche(CsOsCdSs) + other(R) + group(Cds-CdsCsH) + gauche(CsOsCdSs) + other(R) + radical(Cds_S) + radical(Allyl_P)

C4H6(141)

C=[C][CH]C

54.09

142.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
53.68	74.20	20.31	28.46	42.61	49.60
Thermo group additivity estimation: group(Cs-(Cds-Cds)HHH) + gauche(Cs(RRRR)) + other(R) + group(Cs-(Cds-Cds)HHH) + gauche(Cs(RRRR)) + other(R) + group(Cds- CdsCsH) + gauche(CsOsCdSs) + other(R) + group(Cds-CdsCsH) + gauche(CsOsCdSs) + other(R) + radical(Cds_S)

C4H7(142)

C[C]=CC

55.10

143.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
89.77	72.45	19.72	27.63	40.09	46.09
Thermo group additivity estimation: group(Cs-(Cds-Cds)HHH) + gauche(Cs(RRRR)) + other(R) + group(Cs-(Cds-Cds)HHH) + gauche(Cs(RRRR)) + other(R) + group(Cds- CdsCsH) + gauche(CsOsCdSs) + other(R) + group(Cds-CdsCsH) + gauche(CsOsCdSs) + other(R) + radical(Allyl_P) + radical(Cds_S)

C4H6(143)

[CH2]C=[C]C

54.09

144.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
62.43	84.18	20.04	28.47	45.08	54.39
Thermo group additivity estimation: group(Cs-CsCsHH) + gauche(Cs(Cs(CsRR)CsRR)) + other(R) + group(Cs-CsCsHH) + gauche(Cs(Cs(CsRR)CsRR)) + other(R) + group(Cs- CsHHH) + gauche(Cs(Cs(CsRR)RRR)) + other(R) + group(Cs-CsHHH) + gauche(Cs(Cs(CsRR)RRR)) + other(R) + radical(RCCJC) + radical(RCCJC)

C4H8(144)

C[CH][CH]C

56.11

145.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
65.08	83.84	20.96	29.89	45.99	54.28
Thermo group additivity estimation: group(Cs-CsCsHH) + gauche(Cs(Cs(CsRR)CsRR)) + other(R) + group(Cs-CsCsHH) + gauche(Cs(Cs(CsRR)CsRR)) + other(R) + group(Cs- CsHHH) + gauche(Cs(Cs(CsRR)RRR)) + other(R) + group(Cs-CsHHH) + gauche(Cs(Cs(CsRR)RRR)) + other(R) + radical(RCCJC) + radical(RCCJ)

C4H8(145)

[CH2][CH]CC

56.11

146.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
58.71	90.19	26.42	38.67	58.64	69.00
Thermo group additivity estimation: group(Cs-CsCsCsH) + gauche(Cs(Cs(CsRR)CsCsR)) + other(R) + group(Cs-CsCsHH) + gauche(Cs(Cs(CsCsR)CsRR)) + other(R) + group(Cs-CsHHH) + gauche(Cs(Cs(CsCsR)RRR)) + other(R) + group(Cs-CsHHH) + gauche(Cs(Cs(CsCsR)RRR)) + other(R) + group(Cs-CsHHH) + gauche(Cs(Cs(CsRR)RRR)) + other(R) + radical(Cs_S) + radical(Isobutyl)

C5H10(146)

[CH2]C(C)[CH]C

70.13

147.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
57.50	94.74	25.23	36.36	57.12	68.35
Thermo group additivity estimation: group(Cs-CsCsHH) + gauche(Cs(Cs(CsRR)Cs(CsRR)RR)) + other(R) + group(Cs-CsCsHH) + gauche(Cs(Cs(CsRR)CsRR)) + other(R) + group(Cs-CsCsHH) + gauche(Cs(Cs(CsRR)CsRR)) + other(R) + group(Cs-CsHHH) + gauche(Cs(Cs(CsRR)RRR)) + other(R) + group(Cs-CsHHH) + gauche(Cs(Cs(CsRR)RRR)) + other(R) + radical(RCCJC) + radical(RCCJCC)

C5H10(147)

C[CH][CH]CC

70.13

148.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
-7.03	80.34	25.75	39.27	59.27	69.22
Thermo group additivity estimation: group(Cs-(Cds-Cds)CsCsH) + gauche(Cs(CsCsRR)) + other(R) + group(Cs-CsHHH) + gauche(Cs(Cs(CsRR)RRR)) + other(R) + group(Cs-CsHHH) + gauche(Cs(Cs(CsRR)RRR)) + other(R) + group(Cds- CdsCsH) + gauche(CsOsCdSs) + other(R) + group(Cds-CdsHH) + gauche(CsOsCdSs) + other(R)

C5H10(148)

C=CC(C)C

70.13

149.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
58.71	89.89	26.24	38.63	58.75	68.15
Thermo group additivity estimation: group(Cs-CsCsCsH) + gauche(Cs(Cs(CsRR)CsCsR)) + other(R) + group(Cs-CsCsHH) + gauche(Cs(Cs(CsCsR)CsRR)) + other(R) + group(Cs-CsHHH) + gauche(Cs(Cs(CsCsR)RRR)) + other(R) + group(Cs-CsHHH) + gauche(Cs(Cs(CsCsR)RRR)) + other(R) + group(Cs-CsHHH) + gauche(Cs(Cs(CsRR)RRR)) + other(R) + radical(Cs_S) + radical(RCCJ)

C5H10(149)

[CH2][CH]C(C)C

70.13

150.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
54.58	99.61	31.96	46.89	71.05	83.31
Thermo group additivity estimation: group(Cs-CsCsCsH) + gauche(Cs(Cs(CsRR)Cs(CsRR)CsR)) + other(R) + group(Cs-CsCsHH) + gauche(Cs(Cs(CsCsR)CsRR)) + other(R) + group(Cs-CsCsHH) + gauche(Cs(Cs(CsCsR)CsRR)) + other(R) + group(Cs-CsHHH) + gauche(Cs(Cs(CsCsR)RRR)) + other(R) + group(Cs-CsHHH) + gauche(Cs(Cs(CsRR)RRR)) + other(R) + group(Cs-CsHHH) + gauche(Cs(Cs(CsRR)RRR)) + other(R) + radical(Cs_S) + radical(Isobutyl)

C6H12(150)

[CH2]C([CH]C)CC

84.16

151.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
52.57	104.16	30.62	44.63	69.49	82.53
Thermo group additivity estimation: group(Cs-CsCsHH) + gauche(Cs(Cs(CsRR)Cs(CsRR)RR)) + other(R) + group(Cs-CsCsHH) + gauche(Cs(Cs(CsRR)Cs(CsRR)RR)) + other(R) + group(Cs-CsCsHH) + gauche(Cs(Cs(CsRR)CsRR)) + other(R) + group(Cs-CsCsHH) + gauche(Cs(Cs(CsRR)CsRR)) + other(R) + group(Cs-CsHHH) + gauche(Cs(Cs(CsRR)RRR)) + other(R) + group(Cs-CsHHH) + gauche(Cs(Cs(CsRR)RRR)) + other(R) + radical(RCCJC) + radical(RCCJCC)

C6H12(151)

C[CH][CH]CCC

84.16

152.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
-11.96	89.76	31.22	47.50	71.66	83.43
Thermo group additivity estimation: group(Cs-(Cds-Cds)CsCsH) + gauche(Cs(Cs(CsRR)CsRR)) + other(R) + group(Cs-CsCsHH) + gauche(Cs(Cs(CsRR)CsRR)) + other(R) + group(Cs-CsHHH) + gauche(Cs(Cs(CsRR)RRR)) + other(R) + group(Cs-CsHHH) + gauche(Cs(Cs(CsRR)RRR)) + other(R) + group(Cds- CdsCsH) + gauche(CsOsCdSs) + other(R) + group(Cds-CdsHH) + gauche(CsOsCdSs) + other(R)

C6H12(152)

C=CC(C)CC

84.16

153.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
54.58	99.31	31.73	46.86	71.16	82.37
Thermo group additivity estimation: group(Cs-CsCsCsH) + gauche(Cs(Cs(CsRR)Cs(CsRR)CsR)) + other(R) + group(Cs-CsCsHH) + gauche(Cs(Cs(CsCsR)CsRR)) + other(R) + group(Cs-CsCsHH) + gauche(Cs(Cs(CsCsR)CsRR)) + other(R) + group(Cs-CsHHH) + gauche(Cs(Cs(CsCsR)RRR)) + other(R) + group(Cs-CsHHH) + gauche(Cs(Cs(CsRR)RRR)) + other(R) + group(Cs-CsHHH) + gauche(Cs(Cs(CsRR)RRR)) + other(R) + radical(RCCJ) + radical(Cs_S)

C6H12(153)

[CH2][CH]C(C)CC

84.16

154.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
37.04	93.18	30.45	45.60	67.97	78.77
Thermo group additivity estimation: group(Cs-(Cds-Cds)CsCsH) + gauche(Cs(Cs(CsRR)CsRR)) + other(R) + group(Cs-CsCsHH) + gauche(Cs(Cs(CsRR)CsRR)) + other(R) + group(Cs-CsHHH) + gauche(Cs(Cs(CsRR)RRR)) + other(R) + group(Cs-CsHHH) + gauche(Cs(Cs(CsRR)RRR)) + other(R) + group(Cds- CdsCsH) + gauche(CsOsCdSs) + other(R) + group(Cds-CdsHH) + gauche(CsOsCdSs) + other(R) + radical(RCCJ)

C6H11(154)

[CH2]CC(C)C=C

83.15

155.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
101.57	107.58	30.02	42.61	65.81	77.81
Thermo group additivity estimation: group(Cs-CsCsHH) + gauche(Cs(Cs(CsRR)Cs(CsRR)RR)) + other(R) + group(Cs-CsCsHH) + gauche(Cs(Cs(CsRR)Cs(CsRR)RR)) + other(R) + group(Cs-CsCsHH) + gauche(Cs(Cs(CsRR)CsRR)) + other(R) + group(Cs-CsCsHH) + gauche(Cs(Cs(CsRR)CsRR)) + other(R) + group(Cs-CsHHH) + gauche(Cs(Cs(CsRR)RRR)) + other(R) + group(Cs-CsHHH) + gauche(Cs(Cs(CsRR)RRR)) + other(R) + radical(RCCJCC) + radical(RCCJC) + radical(RCCJ)

C6H11(155)

[CH2]CC[CH][CH]C

83.15

156.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
103.58	103.02	31.09	45.04	67.31	78.58
Thermo group additivity estimation: group(Cs-CsCsCsH) + gauche(Cs(Cs(CsRR)Cs(CsRR)CsR)) + other(R) + group(Cs-CsCsHH) + gauche(Cs(Cs(CsCsR)CsRR)) + other(R) + group(Cs-CsCsHH) + gauche(Cs(Cs(CsCsR)CsRR)) + other(R) + group(Cs-CsHHH) + gauche(Cs(Cs(CsCsR)RRR)) + other(R) + group(Cs-CsHHH) + gauche(Cs(Cs(CsRR)RRR)) + other(R) + group(Cs-CsHHH) + gauche(Cs(Cs(CsRR)RRR)) + other(R) + radical(Cs_S) + radical(RCCJ) + radical(Isobutyl)

C6H11(156)

[CH2]CC([CH2])[CH]C

83.15

157.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
40.73	88.08	26.56	43.19	68.21	79.81
Thermo group additivity estimation: group(Cs-CsCsCsH) + other(R) + group(Cs- CsCsHH) + other(R) + group(Cs-CsCsHH) + other(R) + group(Cs-CsCsHH) + other(R) + group(Cs-CsCsHH) + other(R) + group(Cs-CsHHH) + other(R) + ring(Cyclobutane) + radical(Cs_S)

C6H11(157)

C[CH]C1CCC1

83.15

158.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
36.09	95.03	30.49	44.95	67.65	78.21
Thermo group additivity estimation: group(Cs-CsCsHH) + gauche(Cs(CsCsRR)) + other(R) + group(Cs-(Cds-Cds)CsHH) + gauche(Cs(Cs(CsRR)RRR)) + other(R) + group (Cs-CsHHH) + gauche(Cs(Cs(CsRR)RRR)) + other(R) + group(Cs-(Cds-Cds)HHH) + gauche(Cs(RRRR)) + other(R) + group(Cds-CdsCsH) + gauche(CsOsCdSs) + other(R) + group(Cds-CdsCsH) + gauche(CsOsCdSs) + other(R) + radical(RCCJ)

C6H11(158)

[CH2]CCC=CC

83.15

159.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
103.58	102.72	30.94	45.00	67.35	77.84
Thermo group additivity estimation: group(Cs-CsCsCsH) + gauche(Cs(Cs(CsRR)Cs(CsRR)CsR)) + other(R) + group(Cs-CsCsHH) + gauche(Cs(Cs(CsCsR)CsRR)) + other(R) + group(Cs-CsCsHH) + gauche(Cs(Cs(CsCsR)CsRR)) + other(R) + group(Cs-CsHHH) + gauche(Cs(Cs(CsCsR)RRR)) + other(R) + group(Cs-CsHHH) + gauche(Cs(Cs(CsRR)RRR)) + other(R) + group(Cs-CsHHH) + gauche(Cs(Cs(CsRR)RRR)) + other(R) + radical(RCCJ) + radical(RCCJ) + radical(Cs_S)

C6H11(159)

[CH2][CH]C(C)C[CH2]

83.15

160.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
41.14	84.67	27.25	44.37	68.75	81.51
Thermo group additivity estimation: group(Cs-CsCsCsH) + other(R) + group(Cs- CsCsCsH) + other(R) + group(Cs-CsCsHH) + other(R) + group(Cs-CsCsHH) + other(R) + group(Cs-CsHHH) + other(R) + group(Cs-CsHHH) + other(R) + ring(Cyclobutane) + radical(Isobutyl)

C6H11(160)

[CH2]C1CCC1C

83.15

161.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
49.65	109.03	37.36	55.16	83.43	97.48
Thermo group additivity estimation: group(Cs-CsCsCsH) + gauche(Cs(Cs(CsRR)Cs(CsRR)CsR)) + other(R) + group(Cs-CsCsHH) + gauche(Cs(Cs(CsCsR)Cs(CsRR)RR)) + other(R) + group(Cs-CsCsHH) + gauche(Cs(Cs(CsCsR)CsRR)) + other(R) + group(Cs-CsCsHH) + gauche(Cs(Cs(CsRR)CsRR)) + other(R) + group(Cs-CsHHH) + gauche(Cs(Cs(CsCsR)RRR)) + other(R) + group(Cs-CsHHH) + gauche(Cs(Cs(CsRR)RRR)) + other(R) + group(Cs- CsHHH) + gauche(Cs(Cs(CsRR)RRR)) + other(R) + radical(Cs_S) + radical(Isobutyl)

C7H14(161)

[CH2]C([CH]C)CCC

98.19

162.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
47.64	113.58	36.00	52.88	81.89	96.70
Thermo group additivity estimation: group(Cs-CsCsHH) + gauche(Cs(Cs(CsRR)Cs(CsRR)RR)) + other(R) + group(Cs-CsCsHH) + gauche(Cs(Cs(CsRR)Cs(CsRR)RR)) + other(R) + group(Cs-CsCsHH) + gauche(Cs(Cs(CsRR)Cs(CsRR)RR)) + other(R) + group(Cs-CsCsHH) + gauche(Cs(Cs(CsRR)CsRR)) + other(R) + group(Cs-CsCsHH) + gauche(Cs(Cs(CsRR)CsRR)) + other(R) + group(Cs-CsHHH) + gauche(Cs(Cs(CsRR)RRR)) + other(R) + group(Cs-CsHHH) + gauche(Cs(Cs(CsRR)RRR)) + other(R) + radical(RCCJC) + radical(RCCJCC)

C7H14(162)

C[CH][CH]CCCC

98.19

163.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
-16.89	99.18	36.69	55.73	84.08	97.64
Thermo group additivity estimation: group(Cs-(Cds-Cds)CsCsH) + gauche(Cs(Cs(CsRR)CsRR)) + other(R) + group(Cs-CsCsHH) + gauche(Cs(Cs(CsRR)Cs(CsRR)RR)) + other(R) + group(Cs-CsCsHH) + gauche(Cs(Cs(CsRR)CsRR)) + other(R) + group(Cs-CsHHH) + gauche(Cs(Cs(CsRR)RRR)) + other(R) + group(Cs-CsHHH) + gauche(Cs(Cs(CsRR)RRR)) + other(R) + group(Cds- CdsCsH) + gauche(CsOsCdSs) + other(R) + group(Cds-CdsHH) + gauche(CsOsCdSs) + other(R)

C7H14(163)

C=CC(C)CCC

98.19

164.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
49.65	108.73	37.21	55.13	83.47	96.75
Thermo group additivity estimation: group(Cs-CsCsCsH) + gauche(Cs(Cs(CsRR)Cs(CsRR)CsR)) + other(R) + group(Cs-CsCsHH) + gauche(Cs(Cs(CsCsR)Cs(CsRR)RR)) + other(R) + group(Cs-CsCsHH) + gauche(Cs(Cs(CsCsR)CsRR)) + other(R) + group(Cs-CsCsHH) + gauche(Cs(Cs(CsRR)CsRR)) + other(R) + group(Cs-CsHHH) + gauche(Cs(Cs(CsCsR)RRR)) + other(R) + group(Cs-CsHHH) + gauche(Cs(Cs(CsRR)RRR)) + other(R) + group(Cs- CsHHH) + gauche(Cs(Cs(CsRR)RRR)) + other(R) + radical(Cs_S) + radical(RCCJ)

C7H14(164)

[CH2][CH]C(C)CCC

98.19

165.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
-17.84	101.03	36.73	55.07	83.77	97.08
Thermo group additivity estimation: group(Cs-CsCsHH) + gauche(Cs(Cs(CsRR)CsRR)) + other(R) + group(Cs-CsCsHH) + gauche(Cs(Cs(CsRR)CsRR)) + other(R) + group(Cs -(Cds-Cds)CsHH) + gauche(Cs(Cs(CsRR)RRR)) + other(R) + group(Cs-CsHHH) + gauche(Cs(Cs(CsRR)RRR)) + other(R) + group(Cs-(Cds-Cds)HHH) + gauche(Cs(RRRR)) + other(R) + group(Cds-CdsCsH) + gauche(CsOsCdSs) + other(R) + group(Cds-CdsCsH) + gauche(CsOsCdSs) + other(R)

C7H14(165)

CC=CCCCC

98.19

166.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
83.38	97.92	29.11	42.69	63.68	74.35
Thermo group additivity estimation: group(Cs-(Cds-Cds)CsCsH) + gauche(Cs(Cs(CsRR)CsRR)) + other(R) + group(Cs-CsCsHH) + gauche(Cs(Cs(CsRR)CsRR)) + other(R) + group(Cs-CsHHH) + gauche(Cs(Cs(CsRR)RRR)) + other(R) + group(Cs-CsHHH) + gauche(Cs(Cs(CsRR)RRR)) + other(R) + group(Cds- CdsCsH) + gauche(CsOsCdSs) + other(R) + group(Cds-CdsHH) + gauche(CsOsCdSs) + other(R) + radical(Isobutyl) + radical(Cs_S)

C6H10(166)

[CH2]C([CH]C)C=C

82.14

167.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
82.72	102.48	27.91	40.32	62.23	73.65
Thermo group additivity estimation: group(Cs-CsCsHH) + gauche(Cs(Cs(CsRR)CsRR)) + other(R) + group(Cs-CsCsHH) + gauche(Cs(Cs(CsRR)CsRR)) + other(R) + group(Cs -(Cds-Cds)CsHH) + gauche(Cs(Cs(CsRR)RRR)) + other(R) + group(Cs-CsHHH) + gauche(Cs(Cs(CsRR)RRR)) + other(R) + group(Cds-CdsCsH) + gauche(CsOsCdSs) + other(R) + group(Cds-CdsHH) + gauche(CsOsCdSs) + other(R) + radical(RCCJC) + radical(RCCJCC)

C6H10(167)

C=CC[CH][CH]C

82.14

168.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
18.40	86.36	29.88	43.58	64.49	74.32
Thermo group additivity estimation: group(Cs-(Cds-Cds)(Cds-Cds)CsH) + gauche(Cs(CsRRR)) + other(R) + group(Cs-CsHHH) + gauche(Cs(CsRRR)) + other(R) + group(Cds-CdsCsH) + gauche(CsOsCdSs) + other(R) + group(Cds-CdsCsH) + gauche(CsOsCdSs) + other(R) + group(Cds-CdsHH) + gauche(CsOsCdSs) + other(R) + group(Cds-CdsHH) + gauche(CsOsCdSs) + other(R)

C6H10(168)

C=CC(C)C=C

82.14

169.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
83.38	97.62	28.93	42.64	63.81	73.50
Thermo group additivity estimation: group(Cs-(Cds-Cds)CsCsH) + gauche(Cs(Cs(CsRR)CsRR)) + other(R) + group(Cs-CsCsHH) + gauche(Cs(Cs(CsRR)CsRR)) + other(R) + group(Cs-CsHHH) + gauche(Cs(Cs(CsRR)RRR)) + other(R) + group(Cs-CsHHH) + gauche(Cs(Cs(CsRR)RRR)) + other(R) + group(Cds- CdsCsH) + gauche(CsOsCdSs) + other(R) + group(Cds-CdsHH) + gauche(CsOsCdSs) + other(R) + radical(Cs_S) + radical(RCCJ)

C6H10(169)

[CH2][CH]C(C)C=C

82.14

170.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
17.54	89.95	28.45	42.59	63.92	73.95
Thermo group additivity estimation: group(Cs-(Cds-Cds)(Cds-Cds)HH) + gauche(Cs(RRRR)) + other(R) + group(Cs-(Cds-Cds)HHH) + gauche(Cs(RRRR)) + other(R) + group(Cds-CdsCsH) + gauche(CsOsCdSs) + other(R) + group(Cds-CdsCsH) + gauche(CsOsCdSs) + other(R) + group(Cds-CdsCsH) + gauche(CsOsCdSs) + other(R) + group(Cds-CdsHH) + gauche(CsOsCdSs) + other(R)

C6H10(170)

C=CCC=CC

82.14

171.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
77.50	87.75	29.68	42.26	61.00	69.80
Thermo group additivity estimation: group(Cs-(Cds-Cds)(Cds-Cds)CsH) + gauche(Cs(CsRRR)) + other(R) + group(Cs-CsHHH) + gauche(Cs(CsRRR)) + other(R) + group(Cds-CdsCsH) + gauche(CsOsCdSs) + other(R) + group(Cds-CdsCsH) + gauche(CsOsCdSs) + other(R) + group(Cds-CdsHH) + gauche(CsOsCdSs) + other(R) + group(Cds-CdsHH) + gauche(CsOsCdSs) + other(R) + radical(Cds_P)

C6H9(171)

[CH]=CC(C)C=C

81.14

172.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
141.82	103.87	27.54	38.99	58.82	68.98
Thermo group additivity estimation: group(Cs-CsCsHH) + gauche(Cs(Cs(CsRR)CsRR)) + other(R) + group(Cs-CsCsHH) + gauche(Cs(Cs(CsRR)CsRR)) + other(R) + group(Cs -(Cds-Cds)CsHH) + gauche(Cs(Cs(CsRR)RRR)) + other(R) + group(Cs-CsHHH) + gauche(Cs(Cs(CsRR)RRR)) + other(R) + group(Cds-CdsCsH) + gauche(CsOsCdSs) + other(R) + group(Cds-CdsHH) + gauche(CsOsCdSs) + other(R) + radical(Cds_P) + radical(RCCJC) + radical(RCCJCC)

C6H9(172)

[CH]=CC[CH][CH]C

81.14

173.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
142.48	99.31	28.94	41.33	60.27	69.82
Thermo group additivity estimation: group(Cs-(Cds-Cds)CsCsH) + gauche(Cs(Cs(CsRR)CsRR)) + other(R) + group(Cs-CsCsHH) + gauche(Cs(Cs(CsRR)CsRR)) + other(R) + group(Cs-CsHHH) + gauche(Cs(Cs(CsRR)RRR)) + other(R) + group(Cs-CsHHH) + gauche(Cs(Cs(CsRR)RRR)) + other(R) + group(Cds- CdsCsH) + gauche(CsOsCdSs) + other(R) + group(Cds-CdsHH) + gauche(CsOsCdSs) + other(R) + radical(Isobutyl) + radical(Cds_P) + radical(Cs_S)

C6H9(173)

[CH]=CC([CH2])[CH]C

81.14

174.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
76.64	91.34	28.27	41.24	60.48	69.41
Thermo group additivity estimation: group(Cs-(Cds-Cds)(Cds-Cds)HH) + gauche(Cs(RRRR)) + other(R) + group(Cs-(Cds-Cds)HHH) + gauche(Cs(RRRR)) + other(R) + group(Cds-CdsCsH) + gauche(CsOsCdSs) + other(R) + group(Cds-CdsCsH) + gauche(CsOsCdSs) + other(R) + group(Cds-CdsCsH) + gauche(CsOsCdSs) + other(R) + group(Cds-CdsHH) + gauche(CsOsCdSs) + other(R) + radical(Cds_P)

C6H9(174)

[CH]=CCC=CC

81.14

175.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
142.48	99.01	28.78	41.29	60.34	69.04
Thermo group additivity estimation: group(Cs-(Cds-Cds)CsCsH) + gauche(Cs(Cs(CsRR)CsRR)) + other(R) + group(Cs-CsCsHH) + gauche(Cs(Cs(CsRR)CsRR)) + other(R) + group(Cs-CsHHH) + gauche(Cs(Cs(CsRR)RRR)) + other(R) + group(Cs-CsHHH) + gauche(Cs(Cs(CsRR)RRR)) + other(R) + group(Cds- CdsCsH) + gauche(CsOsCdSs) + other(R) + group(Cds-CdsHH) + gauche(CsOsCdSs) + other(R) + radical(Cds_P) + radical(Cs_S) + radical(RCCJ)

C6H9(175)

[CH]=CC(C)[CH][CH2]

81.14

176.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
75.51	106.51	34.35	50.38	75.77	88.35
Thermo group additivity estimation: group(Cs-(Cds-Cds)CsCsH) + gauche(Cs(Cs(CsRR)CsRR)) + other(R) + group(Cs-CsCsHH) + gauche(Cs(Cs(CsRR)CsRR)) + other(R) + group(Cs-CsHHH) + gauche(Cs(Cs(CsRR)RRR)) + other(R) + group(Cs-CsHHH) + gauche(Cs(Cs(CsRR)RRR)) + other(R) + group(Cs -(Cds-Cds)HHH) + gauche(Cs(RRRR)) + other(R) + group(Cds-CdsCsH) + gauche(CsOsCdSs) + other(R) + group(Cds-CdsCsH) + gauche(CsOsCdSs) + other(R) + radical(Isobutyl) + radical(Cs_S)

C7H12(176)

[CH2]C([CH]C)C=CC

96.17

177.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
74.85	111.06	32.99	48.09	74.23	87.57
Thermo group additivity estimation: group(Cs-CsCsHH) + gauche(Cs(Cs(CsRR)CsRR)) + other(R) + group(Cs-CsCsHH) + gauche(Cs(Cs(CsRR)CsRR)) + other(R) + group(Cs -(Cds-Cds)CsHH) + gauche(Cs(Cs(CsRR)RRR)) + other(R) + group(Cs-CsHHH) + gauche(Cs(Cs(CsRR)RRR)) + other(R) + group(Cs-(Cds-Cds)HHH) + gauche(Cs(RRRR)) + other(R) + group(Cds-CdsCsH) + gauche(CsOsCdSs) + other(R) + group(Cds-CdsCsH) + gauche(CsOsCdSs) + other(R) + radical(RCCJC) + radical(RCCJCC)

C7H12(177)

C[CH][CH]CC=CC

96.17

178.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
10.53	94.94	35.08	51.32	76.50	88.34
Thermo group additivity estimation: group(Cs-(Cds-Cds)(Cds-Cds)CsH) + gauche(Cs(CsRRR)) + other(R) + group(Cs-CsHHH) + gauche(Cs(CsRRR)) + other(R) + group(Cs-(Cds-Cds)HHH) + gauche(Cs(RRRR)) + other(R) + group(Cds-CdsCsH) + gauche(CsOsCdSs) + other(R) + group(Cds-CdsCsH) + gauche(CsOsCdSs) + other(R) + group(Cds-CdsCsH) + gauche(CsOsCdSs) + other(R) + group(Cds-CdsHH) + gauche(CsOsCdSs) + other(R)

C7H12(178)

C=CC(C)C=CC

96.17

179.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
75.51	106.21	34.21	50.36	75.80	87.63
Thermo group additivity estimation: group(Cs-(Cds-Cds)CsCsH) + gauche(Cs(Cs(CsRR)CsRR)) + other(R) + group(Cs-CsCsHH) + gauche(Cs(Cs(CsRR)CsRR)) + other(R) + group(Cs-CsHHH) + gauche(Cs(Cs(CsRR)RRR)) + other(R) + group(Cs-CsHHH) + gauche(Cs(Cs(CsRR)RRR)) + other(R) + group(Cs -(Cds-Cds)HHH) + gauche(Cs(RRRR)) + other(R) + group(Cds-CdsCsH) + gauche(CsOsCdSs) + other(R) + group(Cds-CdsCsH) + gauche(CsOsCdSs) + other(R) + radical(RCCJ) + radical(Cs_S)

C7H12(179)

[CH2][CH]C(C)C=CC

96.17

180.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
9.67	97.16	33.69	50.28	76.04	87.88
Thermo group additivity estimation: group(Cs-(Cds-Cds)(Cds-Cds)HH) + gauche(Cs(RRRR)) + other(R) + group(Cs-(Cds-Cds)HHH) + gauche(Cs(RRRR)) + other(R) + group(Cs-(Cds-Cds)HHH) + gauche(Cs(RRRR)) + other(R) + group(Cds- CdsCsH) + gauche(CsOsCdSs) + other(R) + group(Cds-CdsCsH) + gauche(CsOsCdSs) + other(R) + group(Cds-CdsCsH) + gauche(CsOsCdSs) + other(R) + group(Cds-CdsCsH) + gauche(CsOsCdSs) + other(R)

C7H12(180)

CC=CCC=CC

96.17

181.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
75.53	113.05	40.53	60.29	89.05	103.65
Thermo group additivity estimation: group(Cs-CsCsCsH) + gauche(Cs(Cs(CsRR)Cs(CsRR)CsR)) + other(R) + group(Cs-(Cds-Cds)CsCsH) + gauche(Cs(Cs(CsCsR)CsRR)) + other(R) + group(Cs-CsCsHH) + gauche(Cs(Cs(CsCsR)CsRR)) + other(R) + group(Cs-CsHHH) + gauche(Cs(Cs(CsCsR)RRR)) + other(R) + group(Cs-CsHHH) + gauche(Cs(Cs(CsRR)RRR)) + other(R) + group(Cs-CsHHH) + gauche(Cs(Cs(CsRR)RRR)) + other(R) + group(Cds- CdsCsH) + gauche(CsOsCdSs) + other(R) + group(Cds-CdsHH) + gauche(CsOsCdSs) + other(R) + radical(Isobutyl) + radical(RCCJ)

C8H14(181)

[CH2]CC([CH2])C(C)C=C

110.20

182.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
73.52	116.92	39.50	58.31	88.03	102.25
Thermo group additivity estimation: group(Cs-(Cds-Cds)CsCsH) + gauche(Cs(Cs(CsRR)CsRR)) + other(R) + group(Cs-CsCsHH) + gauche(Cs(Cs(CsRR)Cs(CsRR)RR)) + other(R) + group(Cs-CsCsHH) + gauche(Cs(Cs(CsRR)Cs(CsRR)RR)) + other(R) + group(Cs-CsCsHH) + gauche(Cs(Cs(CsRR)CsRR)) + other(R) + group(Cs-CsHHH) + gauche(Cs(Cs(CsRR)RRR)) + other(R) + group(Cs-CsHHH) + gauche(Cs(Cs(CsRR)RRR)) + other(R) + group(Cds- CdsCsH) + gauche(CsOsCdSs) + other(R) + group(Cds-CdsHH) + gauche(CsOsCdSs) + other(R) + radical(RCCJ) + radical(RCCJCC)

C8H14(182)

[CH2]C[CH]CC(C)C=C

110.20

183.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
74.87	116.76	40.05	59.12	88.53	102.79
Thermo group additivity estimation: group(Cs-CsCsCsH) + gauche(Cs(Cs(CsRR)Cs(CsRR)CsR)) + other(R) + group(Cs-CsCsHH) + gauche(Cs(Cs(CsCsR)CsRR)) + other(R) + group(Cs-CsCsHH) + gauche(Cs(Cs(CsCsR)CsRR)) + other(R) + group(Cs-(Cds-Cds)CsHH) + gauche(Cs(Cs(CsRR)RRR)) + other(R) + group(Cs-CsHHH) + gauche(Cs(Cs(CsCsR)RRR)) + other(R) + group(Cs-CsHHH) + gauche(Cs(Cs(CsRR)RRR)) + other(R) + group(Cds- CdsCsH) + gauche(CsOsCdSs) + other(R) + group(Cds-CdsHH) + gauche(CsOsCdSs) + other(R) + radical(Cs_S) + radical(Isobutyl)

C8H14(183)

[CH2]C([CH]C)CCC=C

110.20

184.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
72.86	121.32	38.64	56.79	87.09	101.99
Thermo group additivity estimation: group(Cs-CsCsHH) + gauche(Cs(Cs(CsRR)Cs(CsRR)RR)) + other(R) + group(Cs-CsCsHH) + gauche(Cs(Cs(CsRR)Cs(CsRR)RR)) + other(R) + group(Cs-CsCsHH) + gauche(Cs(Cs(CsRR)CsRR)) + other(R) + group(Cs-CsCsHH) + gauche(Cs(Cs(CsRR)CsRR)) + other(R) + group(Cs-(Cds-Cds)CsHH) + gauche(Cs(Cs(CsRR)RRR)) + other(R) + group(Cs-CsHHH) + gauche(Cs(Cs(CsRR)RRR)) + other(R) + group(Cds-CdsCsH) + gauche(CsOsCdSs) + other(R) + group(Cds-CdsHH) + gauche(CsOsCdSs) + other(R) + radical(RCCJC) + radical(RCCJCC)

C8H14(184)

C=CCCC[CH][CH]C

110.20

185.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
138.06	131.32	38.40	55.57	85.74	101.11
Thermo group additivity estimation: group(Cs-CsCsHH) + gauche(Cs(Cs(CsRR)Cs(CsRR)RR)) + other(R) + group(Cs-CsCsHH) + gauche(Cs(Cs(CsRR)Cs(CsRR)RR)) + other(R) + group(Cs-CsCsHH) + gauche(Cs(Cs(CsRR)Cs(CsRR)RR)) + other(R) + group(Cs-CsCsHH) + gauche(Cs(Cs(CsRR)Cs(CsRR)RR)) + other(R) + group(Cs-CsCsHH) + gauche(Cs(Cs(CsRR)CsRR)) + other(R) + group(Cs-CsCsHH) + gauche(Cs(Cs(CsRR)CsRR)) + other(R) + group(Cs-CsHHH) + gauche(Cs(Cs(CsRR)RRR)) + other(R) + group(Cs-CsHHH) + gauche(Cs(Cs(CsRR)RRR)) + other(R) + radical(RCCJC) + radical(RCCJCC) + radical(RCCJ) + radical(RCCJCC)

C8H14(185)

[CH2]C[CH]CC[CH][CH]C

110.20

186.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
140.07	126.76	40.25	57.78	87.03	102.21
Thermo group additivity estimation: group(Cs-CsCsCsH) + gauche(Cs(Cs(CsRR)Cs(CsRR)CsR)) + other(R) + group(Cs-CsCsHH) + gauche(Cs(Cs(CsCsR)Cs(CsRR)RR)) + other(R) + group(Cs-CsCsHH) + gauche(Cs(Cs(CsRR)Cs(CsRR)RR)) + other(R) + group(Cs-CsCsHH) + gauche(Cs(Cs(CsCsR)CsRR)) + other(R) + group(Cs-CsCsHH) + gauche(Cs(Cs(CsRR)CsRR)) + other(R) + group(Cs-CsHHH) + gauche(Cs(Cs(CsCsR)RRR)) + other(R) + group(Cs-CsHHH) + gauche(Cs(Cs(CsRR)RRR)) + other(R) + group(Cs- CsHHH) + gauche(Cs(Cs(CsRR)RRR)) + other(R) + radical(Cs_S) + radical(RCCJCC) + radical(RCCJ) + radical(Isobutyl)

C8H14(186)

[CH2]C[CH]CC([CH2])[CH]C

110.20

187.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
140.07	127.45	40.09	57.33	86.86	102.71
Thermo group additivity estimation: group(Cs-CsCsCsH) + gauche(Cs(Cs(CsRR)Cs(CsRR)CsR)) + other(R) + group(Cs-CsCsHH) + gauche(Cs(Cs(CsCsR)Cs(CsRR)RR)) + other(R) + group(Cs-CsCsHH) + gauche(Cs(Cs(CsCsR)CsRR)) + other(R) + group(Cs-CsCsHH) + gauche(Cs(Cs(CsRR)Cs(CsRR)RR)) + other(R) + group(Cs-CsCsHH) + gauche(Cs(Cs(CsRR)CsRR)) + other(R) + group(Cs-CsHHH) + gauche(Cs(Cs(CsCsR)RRR)) + other(R) + group(Cs-CsHHH) + gauche(Cs(Cs(CsRR)RRR)) + other(R) + group(Cs- CsHHH) + gauche(Cs(Cs(CsRR)RRR)) + other(R) + radical(RCCJ) + radical(Isobutyl) + radical(RCCJCC) + radical(RCCJC)

C8H14(187)

[CH2]CC([CH2])C[CH][CH]C

110.20

188.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
142.08	122.89	41.13	59.79	88.27	103.47
Thermo group additivity estimation: group(Cs-CsCsCsH) + gauche(Cs(Cs(CsCsR)Cs(CsRR)CsR)) + other(R) + group(Cs-CsCsCsH) + gauche(Cs(Cs(CsCsR)Cs(CsRR)CsR)) + other(R) + group(Cs-CsCsHH) + gauche(Cs(Cs(CsCsR)CsRR)) + other(R) + group(Cs-CsCsHH) + gauche(Cs(Cs(CsCsR)CsRR)) + other(R) + group(Cs-CsHHH) + gauche(Cs(Cs(CsCsR)RRR)) + other(R) + group(Cs-CsHHH) + gauche(Cs(Cs(CsCsR)RRR)) + other(R) + group(Cs-CsHHH) + gauche(Cs(Cs(CsRR)RRR)) + other(R) + group(Cs- CsHHH) + gauche(Cs(Cs(CsRR)RRR)) + other(R) + radical(Isobutyl) + radical(RCCJ) + radical(Cs_S) + radical(Isobutyl)

C8H14(188)

[CH2]CC([CH2])C([CH2])[CH]C

110.20

189.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
8.33	106.92	39.38	59.70	89.16	102.98
Thermo group additivity estimation: group(Cs-(Cds-Cds)CsCsH) + gauche(Cs(Cs(CsRR)CsRR)) + other(R) + group(Cs-CsCsHH) + gauche(Cs(Cs(CsRR)CsRR)) + other(R) + group(Cs-(Cds-Cds)CsHH) + gauche(Cs(Cs(CsRR)RRR)) + other(R) + group(Cs-CsHHH) + gauche(Cs(Cs(CsRR)RRR)) + other(R) + group(Cds-CdsCsH) + gauche(CsOsCdSs) + other(R) + group(Cds-CdsCsH) + gauche(CsOsCdSs) + other(R) + group(Cds-CdsHH) + gauche(CsOsCdSs) + other(R) + group(Cds-CdsHH) + gauche(CsOsCdSs) + other(R)

C8H14(189)

C=CCCC(C)C=C

110.20

190.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
77.62	107.65	36.45	57.84	89.38	103.85
Thermo group additivity estimation: group(Cs-CsCsCsH) + other(R) + group(Cs- CsCsCsH) + other(R) + group(Cs-CsCsHH) + other(R) + group(Cs-CsCsHH) + other(R) + group(Cs-CsCsHH) + other(R) + group(Cs-CsCsHH) + other(R) + group(Cs-CsHHH) + other(R) + group(Cs-CsHHH) + other(R) + ring(Cyclobutane) + radical(RCCJ) + radical(Cs_S)

C8H14(190)

[CH2]CC1CC([CH]C)C1

110.20

191.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
77.62	107.65	36.45	57.84	89.38	103.85
Thermo group additivity estimation: group(Cs-CsCsCsH) + other(R) + group(Cs- CsCsCsH) + other(R) + group(Cs-CsCsHH) + other(R) + group(Cs-CsCsHH) + other(R) + group(Cs-CsCsHH) + other(R) + group(Cs-CsCsHH) + other(R) + group(Cs-CsHHH) + other(R) + group(Cs-CsHHH) + other(R) + ring(Cyclobutane) + radical(Cs_S) + radical(RCCJ)

C8H14(191)

[CH2]CC1CCC1[CH]C

110.20

192.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
73.78	114.90	40.56	59.64	88.71	103.10
Thermo group additivity estimation: group(Cs-CsCsCsH) + gauche(Cs(Cs(CsRR)CsCsR)) + other(R) + group(Cs-CsCsHH) + gauche(Cs(Cs(CsCsR)CsRR)) + other(R) + group(Cs-(Cds-Cds)CsHH) + gauche(Cs(Cs(CsCsR)RRR)) + other(R) + group(Cs-CsHHH) + gauche(Cs(Cs(CsCsR)RRR)) + other(R) + group(Cs-CsHHH) + gauche(Cs(Cs(CsRR)RRR)) + other(R) + group(Cs -(Cds-Cds)HHH) + gauche(Cs(RRRR)) + other(R) + group(Cds-CdsCsH) + gauche(CsOsCdSs) + other(R) + group(Cds-CdsCsH) + gauche(CsOsCdSs) + other(R) + radical(Isobutyl) + radical(RCCJ)

C8H14(192)

[CH2]CC([CH2])CC=CC

110.20

193.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
72.57	118.77	39.36	57.79	87.47	101.69
Thermo group additivity estimation: group(Cs-CsCsHH) + gauche(Cs(Cs(CsRR)Cs(CsRR)RR)) + other(R) + group(Cs-CsCsHH) + gauche(Cs(Cs(CsRR)CsRR)) + other(R) + group(Cs-CsCsHH) + gauche(Cs(Cs(CsRR)CsRR)) + other(R) + group(Cs-(Cds-Cds)CsHH) + gauche(Cs(Cs(CsRR)RRR)) + other(R) + group(Cs-CsHHH) + gauche(Cs(Cs(CsRR)RRR)) + other(R) + group(Cs-(Cds-Cds)HHH) + gauche(Cs(RRRR)) + other(R) + group(Cds- CdsCsH) + gauche(CsOsCdSs) + other(R) + group(Cds-CdsCsH) + gauche(CsOsCdSs) + other(R) + radical(RCCJ) + radical(RCCJCC)

C8H14(193)

[CH2]C[CH]CCC=CC

110.20

194.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
74.87	116.46	39.90	59.08	88.59	102.03
Thermo group additivity estimation: group(Cs-CsCsCsH) + gauche(Cs(Cs(CsRR)Cs(CsRR)CsR)) + other(R) + group(Cs-CsCsHH) + gauche(Cs(Cs(CsCsR)CsRR)) + other(R) + group(Cs-CsCsHH) + gauche(Cs(Cs(CsCsR)CsRR)) + other(R) + group(Cs-(Cds-Cds)CsHH) + gauche(Cs(Cs(CsRR)RRR)) + other(R) + group(Cs-CsHHH) + gauche(Cs(Cs(CsCsR)RRR)) + other(R) + group(Cs-CsHHH) + gauche(Cs(Cs(CsRR)RRR)) + other(R) + group(Cds- CdsCsH) + gauche(CsOsCdSs) + other(R) + group(Cds-CdsHH) + gauche(CsOsCdSs) + other(R) + radical(RCCJ) + radical(Cs_S)

C8H14(194)

[CH2][CH]C(C)CCC=C

110.20

195.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
140.07	126.46	40.05	57.78	87.04	101.42
Thermo group additivity estimation: group(Cs-CsCsCsH) + gauche(Cs(Cs(CsRR)Cs(CsRR)CsR)) + other(R) + group(Cs-CsCsHH) + gauche(Cs(Cs(CsCsR)Cs(CsRR)RR)) + other(R) + group(Cs-CsCsHH) + gauche(Cs(Cs(CsRR)Cs(CsRR)RR)) + other(R) + group(Cs-CsCsHH) + gauche(Cs(Cs(CsCsR)CsRR)) + other(R) + group(Cs-CsCsHH) + gauche(Cs(Cs(CsRR)CsRR)) + other(R) + group(Cs-CsHHH) + gauche(Cs(Cs(CsCsR)RRR)) + other(R) + group(Cs-CsHHH) + gauche(Cs(Cs(CsRR)RRR)) + other(R) + group(Cs- CsHHH) + gauche(Cs(Cs(CsRR)RRR)) + other(R) + radical(RCCJ) + radical(RCCJ) + radical(RCCJCC) + radical(Cs_S)

C8H14(195)

[CH2][CH]C(C)C[CH]C[CH2]

110.20

196.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
142.08	122.59	40.92	59.75	88.37	102.61
Thermo group additivity estimation: group(Cs-CsCsCsH) + gauche(Cs(Cs(CsCsR)Cs(CsRR)CsR)) + other(R) + group(Cs-CsCsCsH) + gauche(Cs(Cs(CsCsR)Cs(CsRR)CsR)) + other(R) + group(Cs-CsCsHH) + gauche(Cs(Cs(CsCsR)CsRR)) + other(R) + group(Cs-CsCsHH) + gauche(Cs(Cs(CsCsR)CsRR)) + other(R) + group(Cs-CsHHH) + gauche(Cs(Cs(CsCsR)RRR)) + other(R) + group(Cs-CsHHH) + gauche(Cs(Cs(CsCsR)RRR)) + other(R) + group(Cs-CsHHH) + gauche(Cs(Cs(CsRR)RRR)) + other(R) + group(Cs- CsHHH) + gauche(Cs(Cs(CsRR)RRR)) + other(R) + radical(Cs_S) + radical(RCCJ) + radical(RCCJ) + radical(Isobutyl)

C8H14(196)

[CH2][CH]C(C)C([CH2])C[CH2]

110.20

197.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
7.38	108.77	39.43	59.04	88.85	102.41
Thermo group additivity estimation: group(Cs-CsCsHH) + gauche(Cs(CsCsRR)) + other(R) + group(Cs-(Cds-Cds)CsHH) + gauche(Cs(Cs(CsRR)RRR)) + other(R) + group(Cs-(Cds-Cds)CsHH) + gauche(Cs(Cs(CsRR)RRR)) + other(R) + group(Cs-(Cds- Cds)HHH) + gauche(Cs(RRRR)) + other(R) + group(Cds-CdsCsH) + gauche(CsOsCdSs) + other(R) + group(Cds-CdsCsH) + gauche(CsOsCdSs) + other(R) + group(Cds-CdsCsH) + gauche(CsOsCdSs) + other(R) + group(Cds-CdsHH) + gauche(CsOsCdSs) + other(R)

C8H14(197)

C=CCCCC=CC

110.20

198.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
78.03	104.24	37.13	59.02	89.88	105.56
Thermo group additivity estimation: group(Cs-CsCsCsH) + other(R) + group(Cs- CsCsCsH) + other(R) + group(Cs-CsCsCsH) + other(R) + group(Cs-CsCsHH) + other(R) + group(Cs-CsCsHH) + other(R) + group(Cs-CsHHH) + other(R) + group(Cs-CsHHH) + other(R) + group(Cs-CsHHH) + other(R) + ring(Cyclobutane) + radical(RCCJ) + radical(Isobutyl)

C8H14(198)

[CH2]CC1CC(C)C1[CH2]

110.20

199.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
78.03	104.24	37.13	59.02	89.88	105.56
Thermo group additivity estimation: group(Cs-CsCsCsH) + other(R) + group(Cs- CsCsCsH) + other(R) + group(Cs-CsCsCsH) + other(R) + group(Cs-CsCsHH) + other(R) + group(Cs-CsCsHH) + other(R) + group(Cs-CsHHH) + other(R) + group(Cs-CsHHH) + other(R) + group(Cs-CsHHH) + other(R) + ring(Cyclobutane) + radical(Isobutyl) + radical(RCCJ)

C8H14(199)

[CH2]CC1CC([CH2])C1C

110.20

200.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
78.95	110.16	37.99	58.56	88.62	103.60
Thermo group additivity estimation: group(Cs-CsCsCsH) + other(R) + group(Cs- CsCsCsH) + other(R) + group(Cs-CsCsHH) + other(R) + group(Cs-CsCsHH) + other(R) + group(Cs-CsCsHH) + other(R) + group(Cs-CsCsHH) + other(R) + group(Cs-CsHHH) + other(R) + group(Cs-CsHHH) + other(R) + ring(Cyclopropane) + radical(Isobutyl) + radical(Cs_S)

C8H14(200)

[CH2]C([CH]C)CC1CC1

110.20

201.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
78.54	114.72	37.01	56.03	87.55	102.70
Thermo group additivity estimation: group(Cs-CsCsCsH) + other(R) + group(Cs- CsCsHH) + other(R) + group(Cs-CsCsHH) + other(R) + group(Cs-CsCsHH) + other(R) + group(Cs-CsCsHH) + other(R) + group(Cs-CsCsHH) + other(R) + group(Cs-CsCsHH) + other(R) + group(Cs-CsHHH) + other(R) + ring(Cyclopropane) + radical(RCCJCC) + radical(RCCJC)

C8H14(201)

C[CH][CH]CCC1CC1

110.20

202.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
14.01	100.32	37.34	59.14	89.30	103.80
Thermo group additivity estimation: group(Cs-CsCsCsH) + other(R) + group(Cs -(Cds-Cds)CsCsH) + other(R) + group(Cs-CsCsHH) + other(R) + group(Cs-CsCsHH) + other(R) + group(Cs-CsCsHH) + other(R) + group(Cs-CsHHH) + other(R) + group(Cds- CdsCsH) + other(R) + group(Cds-CdsHH) + other(R) + ring(Cyclopropane)

C8H14(202)

C=CC(C)CC1CC1

110.20

203.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
78.95	109.86	37.81	58.51	88.73	102.75
Thermo group additivity estimation: group(Cs-CsCsCsH) + other(R) + group(Cs- CsCsCsH) + other(R) + group(Cs-CsCsHH) + other(R) + group(Cs-CsCsHH) + other(R) + group(Cs-CsCsHH) + other(R) + group(Cs-CsCsHH) + other(R) + group(Cs-CsHHH) + other(R) + group(Cs-CsHHH) + other(R) + ring(Cyclopropane) + radical(Cs_S) + radical(RCCJ)

C8H14(203)

[CH2][CH]C(C)CC1CC1

110.20

204.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
13.06	102.17	37.35	58.50	88.90	103.27
Thermo group additivity estimation: group(Cs-CsCsCsH) + other(R) + group(Cs- CsCsHH) + other(R) + group(Cs-CsCsHH) + other(R) + group(Cs-CsCsHH) + other(R) + group(Cs-(Cds-Cds)CsHH) + other(R) + group(Cs-(Cds-Cds)HHH) + other(R) + group (Cds-CdsCsH) + other(R) + group(Cds-CdsCsH) + other(R) + ring(Cyclopropane)

C8H14(204)

CC=CCCC1CC1

110.20

205.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
55.34	107.95	38.52	57.97	85.38	99.45
Thermo group additivity estimation: group(Cs-(Cds-Cds)CsCsH) + gauche(Cs(Cs(CsRR)CsRR)) + other(R) + group(Cs-(Cds-Cds)CsCsH) + gauche(Cs(Cs(CsRR)CsRR)) + other(R) + group(Cs-CsHHH) + gauche(Cs(Cs(CsRR)RRR)) + other(R) + group(Cs-CsHHH) + gauche(Cs(Cs(CsRR)RRR)) + other(R) + group(Cds- CdsCsH) + gauche(CsOsCdSs) + other(R) + group(Cds-CdsCsH) + gauche(CsOsCdSs) + other(R) + group(Cds-CdsHH) + gauche(CsOsCdSs) + other(R) + group(Cds-CdsHH) + gauche(CsOsCdSs) + other(R) + radical(Isobutyl)

C8H13(205)

[CH2]C(C=C)C(C)C=C

109.19

206.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
41.49	104.33	38.54	58.37	86.22	99.28
Thermo group additivity estimation: group(Cs-(Cds-Cds)CsCsH) + gauche(Cs(CsCsRR)) + other(R) + group(Cs-(Cds-Cds)CsHH) + gauche(Cs(Cs(CsRR)RRR)) + other(R) + group(Cs-CsHHH) + gauche(Cs(Cs(CsRR)RRR)) + other(R) + group(Cs-(Cds-Cds)HHH) + gauche(Cs(RRRR)) + other(R) + group(Cds- CdsCsH) + gauche(CsOsCdSs) + other(R) + group(Cds-CdsCsH) + gauche(CsOsCdSs) + other(R) + group(Cds-CdsCsH) + gauche(CsOsCdSs) + other(R) + group(Cds-CdsHH) + gauche(CsOsCdSs) + other(R) + radical(Allyl_P)

C8H13(206)

C=C[CH]CC(C)C=C

109.19

207.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
106.02	118.73	38.05	55.53	83.96	98.36
Thermo group additivity estimation: group(Cs-CsCsHH) + gauche(Cs(Cs(CsRR)Cs(CsRR)RR)) + other(R) + group(Cs-CsCsHH) + gauche(Cs(Cs(CsRR)CsRR)) + other(R) + group(Cs-CsCsHH) + gauche(Cs(Cs(CsRR)CsRR)) + other(R) + group(Cs-(Cds-Cds)CsHH) + gauche(Cs(Cs(CsRR)RRR)) + other(R) + group(Cs-CsHHH) + gauche(Cs(Cs(CsRR)RRR)) + other(R) + group(Cs-(Cds-Cds)HHH) + gauche(Cs(RRRR)) + other(R) + group(Cds- CdsCsH) + gauche(CsOsCdSs) + other(R) + group(Cds-CdsCsH) + gauche(CsOsCdSs) + other(R) + radical(Allyl_P) + radical(RCCJC) + radical(RCCJCC)

C8H13(207)

C=C[CH]CC[CH][CH]C

109.19

208.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
107.23	114.17	39.26	57.75	85.67	99.07
Thermo group additivity estimation: group(Cs-CsCsCsH) + gauche(Cs(Cs(CsRR)CsCsR)) + other(R) + group(Cs-CsCsHH) + gauche(Cs(Cs(CsCsR)CsRR)) + other(R) + group(Cs-(Cds-Cds)CsHH) + gauche(Cs(Cs(CsCsR)RRR)) + other(R) + group(Cs-CsHHH) + gauche(Cs(Cs(CsCsR)RRR)) + other(R) + group(Cs-CsHHH) + gauche(Cs(Cs(CsRR)RRR)) + other(R) + group(Cs -(Cds-Cds)HHH) + gauche(Cs(RRRR)) + other(R) + group(Cds-CdsCsH) + gauche(CsOsCdSs) + other(R) + group(Cds-CdsCsH) + gauche(CsOsCdSs) + other(R) + radical(Allyl_P) + radical(Cs_S) + radical(Isobutyl)

C8H13(208)

[CH2]C([CH]C)C[CH]C=C

109.19

209.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
119.87	122.35	38.15	55.01	83.24	98.55
Thermo group additivity estimation: group(Cs-(Cds-Cds)CsCsH) + gauche(Cs(Cs(CsRR)CsRR)) + other(R) + group(Cs-CsCsHH) + gauche(Cs(Cs(CsRR)Cs(CsRR)RR)) + other(R) + group(Cs-CsCsHH) + gauche(Cs(Cs(CsRR)Cs(CsRR)RR)) + other(R) + group(Cs-CsCsHH) + gauche(Cs(Cs(CsRR)CsRR)) + other(R) + group(Cs-CsHHH) + gauche(Cs(Cs(CsRR)RRR)) + other(R) + group(Cs-CsHHH) + gauche(Cs(Cs(CsRR)RRR)) + other(R) + group(Cds- CdsCsH) + gauche(CsOsCdSs) + other(R) + group(Cds-CdsHH) + gauche(CsOsCdSs) + other(R) + radical(RCCJC) + radical(RCCJCC) + radical(Isobutyl)

C8H13(209)

[CH2]C(C=C)C[CH][CH]C

109.19

210.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
121.88	117.79	39.21	57.34	84.84	99.21
Thermo group additivity estimation: group(Cs-CsCsCsH) + gauche(Cs(Cs(CsRR)Cs(CsRR)CsR)) + other(R) + group(Cs-(Cds-Cds)CsCsH) + gauche(Cs(Cs(CsCsR)CsRR)) + other(R) + group(Cs-CsCsHH) + gauche(Cs(Cs(CsCsR)CsRR)) + other(R) + group(Cs-CsHHH) + gauche(Cs(Cs(CsCsR)RRR)) + other(R) + group(Cs-CsHHH) + gauche(Cs(Cs(CsRR)RRR)) + other(R) + group(Cs-CsHHH) + gauche(Cs(Cs(CsRR)RRR)) + other(R) + group(Cds- CdsCsH) + gauche(CsOsCdSs) + other(R) + group(Cds-CdsHH) + gauche(CsOsCdSs) + other(R) + radical(Isobutyl) + radical(Cs_S) + radical(Isobutyl)

C8H13(210)

[CH2]C([CH]C)C([CH2])C=C

109.19

211.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
33.22	96.19	33.58	54.78	86.09	100.31
Thermo group additivity estimation: group(Cs-CsCsCsH) + other(R) + group(Cs- CsCsHH) + other(R) + group(Cs-CsCsHH) + other(R) + group(Cs-(Cds-Cds)CsHH) + other(R) + group(Cs-(Cds-Cds)CsHH) + other(R) + group(Cs-CsHHH) + other(R) + group(Cds-CdsCsH) + other(R) + group(Cds-CdsCsH) + other(R) + ring(Cyclohexene) + radical(Cs_S)

C8H13(211)

C[CH]C1CC=CCC1

109.19

212.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
59.03	102.55	34.45	55.51	85.74	99.65
Thermo group additivity estimation: group(Cs-CsCsCsH) + other(R) + group(Cs -(Cds-Cds)CsCsH) + other(R) + group(Cs-CsCsHH) + other(R) + group(Cs-CsCsHH) + other(R) + group(Cs-CsCsHH) + other(R) + group(Cs-CsHHH) + other(R) + group(Cds- CdsCsH) + other(R) + group(Cds-CdsHH) + other(R) + ring(Cyclobutane) + radical(Cs_S)

C8H13(212)

C=CC1CC([CH]C)C1

109.19

213.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
59.03	102.55	34.45	55.51	85.74	99.65
Thermo group additivity estimation: group(Cs-CsCsCsH) + other(R) + group(Cs -(Cds-Cds)CsCsH) + other(R) + group(Cs-CsCsHH) + other(R) + group(Cs-CsCsHH) + other(R) + group(Cs-CsCsHH) + other(R) + group(Cs-CsHHH) + other(R) + group(Cds- CdsCsH) + other(R) + group(Cds-CdsHH) + other(R) + ring(Cyclobutane) + radical(Cs_S)

C8H13(213)

C=CC1CCC1[CH]C

109.19

214.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
54.39	109.80	38.55	57.31	85.04	98.90
Thermo group additivity estimation: group(Cs-(Cds-Cds)CsCsH) + gauche(Cs(CsCsRR)) + other(R) + group(Cs-(Cds-Cds)CsHH) + gauche(Cs(Cs(CsRR)RRR)) + other(R) + group(Cs-CsHHH) + gauche(Cs(Cs(CsRR)RRR)) + other(R) + group(Cs-(Cds-Cds)HHH) + gauche(Cs(RRRR)) + other(R) + group(Cds- CdsCsH) + gauche(CsOsCdSs) + other(R) + group(Cds-CdsCsH) + gauche(CsOsCdSs) + other(R) + group(Cds-CdsCsH) + gauche(CsOsCdSs) + other(R) + group(Cds-CdsHH) + gauche(CsOsCdSs) + other(R) + radical(Isobutyl)

C8H13(214)

[CH2]C(C=C)CC=CC

109.19

215.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
40.54	106.18	38.57	57.72	85.90	98.72
Thermo group additivity estimation: group(Cs-(Cds-Cds)CsHH) + gauche(Cs(CsRRR)) + other(R) + group(Cs-(Cds-Cds)CsHH) + gauche(Cs(CsRRR)) + other(R) + group(Cs -(Cds-Cds)HHH) + gauche(Cs(RRRR)) + other(R) + group(Cs-(Cds-Cds)HHH) + gauche(Cs(RRRR)) + other(R) + group(Cds-CdsCsH) + gauche(CsOsCdSs) + other(R) + group(Cds-CdsCsH) + gauche(CsOsCdSs) + other(R) + group(Cds-CdsCsH) + gauche(CsOsCdSs) + other(R) + group(Cds-CdsCsH) + gauche(CsOsCdSs) + other(R) + radical(Allyl_P)

C8H13(215)

C=C[CH]CCC=CC

109.19

216.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
107.23	113.87	39.10	57.71	85.73	98.30
Thermo group additivity estimation: group(Cs-CsCsCsH) + gauche(Cs(Cs(CsRR)CsCsR)) + other(R) + group(Cs-CsCsHH) + gauche(Cs(Cs(CsCsR)CsRR)) + other(R) + group(Cs-(Cds-Cds)CsHH) + gauche(Cs(Cs(CsCsR)RRR)) + other(R) + group(Cs-CsHHH) + gauche(Cs(Cs(CsCsR)RRR)) + other(R) + group(Cs-CsHHH) + gauche(Cs(Cs(CsRR)RRR)) + other(R) + group(Cs -(Cds-Cds)HHH) + gauche(Cs(RRRR)) + other(R) + group(Cds-CdsCsH) + gauche(CsOsCdSs) + other(R) + group(Cds-CdsCsH) + gauche(CsOsCdSs) + other(R) + radical(RCCJ) + radical(Allyl_P) + radical(Cs_S)

C8H13(216)

[CH2][CH]C(C)C[CH]C=C

109.19

217.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
121.88	117.49	39.04	57.30	84.93	98.38
Thermo group additivity estimation: group(Cs-CsCsCsH) + gauche(Cs(Cs(CsRR)Cs(CsRR)CsR)) + other(R) + group(Cs-(Cds-Cds)CsCsH) + gauche(Cs(Cs(CsCsR)CsRR)) + other(R) + group(Cs-CsCsHH) + gauche(Cs(Cs(CsCsR)CsRR)) + other(R) + group(Cs-CsHHH) + gauche(Cs(Cs(CsCsR)RRR)) + other(R) + group(Cs-CsHHH) + gauche(Cs(Cs(CsRR)RRR)) + other(R) + group(Cs-CsHHH) + gauche(Cs(Cs(CsRR)RRR)) + other(R) + group(Cds- CdsCsH) + gauche(CsOsCdSs) + other(R) + group(Cds-CdsHH) + gauche(CsOsCdSs) + other(R) + radical(Cs_S) + radical(Isobutyl) + radical(RCCJ)

C8H13(217)

[CH2][CH]C(C)C([CH2])C=C

109.19

218.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
33.63	92.78	34.26	55.96	86.61	102.02
Thermo group additivity estimation: group(Cs-CsCsCsH) + other(R) + group(Cs- CsCsCsH) + other(R) + group(Cs-(Cds-Cds)CsHH) + other(R) + group(Cs-(Cds- Cds)CsHH) + other(R) + group(Cs-CsHHH) + other(R) + group(Cs-CsHHH) + other(R) + group(Cds-CdsCsH) + other(R) + group(Cds-CdsCsH) + other(R) + ring(Cyclohexene) + radical(Isobutyl)

C8H13(218)

[CH2]C1CC=CCC1C

109.19

219.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
59.44	99.14	35.13	56.69	86.27	101.35
Thermo group additivity estimation: group(Cs-CsCsCsH) + other(R) + group(Cs- CsCsCsH) + other(R) + group(Cs-(Cds-Cds)CsCsH) + other(R) + group(Cs-CsCsHH) + other(R) + group(Cs-CsHHH) + other(R) + group(Cs-CsHHH) + other(R) + group(Cds- CdsCsH) + other(R) + group(Cds-CdsHH) + other(R) + ring(Cyclobutane) + radical(Isobutyl)

C8H13(219)

[CH2]C1C(C)CC1C=C

109.19

220.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
59.44	99.14	35.13	56.69	86.27	101.35
Thermo group additivity estimation: group(Cs-CsCsCsH) + other(R) + group(Cs- CsCsCsH) + other(R) + group(Cs-(Cds-Cds)CsCsH) + other(R) + group(Cs-CsCsHH) + other(R) + group(Cs-CsHHH) + other(R) + group(Cs-CsHHH) + other(R) + group(Cds- CdsCsH) + other(R) + group(Cds-CdsHH) + other(R) + ring(Cyclobutane) + radical(Isobutyl)

C8H13(220)

[CH2]C1CC(C=C)C1C

109.19

221.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
72.88	114.08	39.79	59.21	88.62	103.03
Thermo group additivity estimation: group(Cs-CsCsCsH) + gauche(Cs(Cs(CsRR)Cs(CsRR)CsR)) + other(R) + group(Cs-(Cds-Cds)CsCsH) + gauche(Cs(Cs(CsCsR)CsRR)) + other(R) + group(Cs-CsCsHH) + gauche(Cs(Cs(CsCsR)CsRR)) + other(R) + group(Cs-CsHHH) + gauche(Cs(Cs(CsCsR)RRR)) + other(R) + group(Cs-CsHHH) + gauche(Cs(Cs(CsRR)RRR)) + other(R) + group(Cs-CsHHH) + gauche(Cs(Cs(CsRR)RRR)) + other(R) + group(Cds- CdsCsH) + gauche(CsOsCdSs) + other(R) + group(Cds-CdsHH) + gauche(CsOsCdSs) + other(R) + radical(Isobutyl) + radical(Cs_S)

C8H14(221)

[CH2]C([CH]C)C(C)C=C

110.20

222.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
70.87	118.63	38.51	56.85	87.21	102.26
Thermo group additivity estimation: group(Cs-(Cds-Cds)CsCsH) + gauche(Cs(Cs(CsRR)CsRR)) + other(R) + group(Cs-CsCsHH) + gauche(Cs(Cs(CsRR)Cs(CsRR)RR)) + other(R) + group(Cs-CsCsHH) + gauche(Cs(Cs(CsRR)Cs(CsRR)RR)) + other(R) + group(Cs-CsCsHH) + gauche(Cs(Cs(CsRR)CsRR)) + other(R) + group(Cs-CsHHH) + gauche(Cs(Cs(CsRR)RRR)) + other(R) + group(Cs-CsHHH) + gauche(Cs(Cs(CsRR)RRR)) + other(R) + group(Cds- CdsCsH) + gauche(CsOsCdSs) + other(R) + group(Cds-CdsHH) + gauche(CsOsCdSs) + other(R) + radical(RCCJCC) + radical(RCCJC)

C8H14(222)

C=CC(C)C[CH][CH]C

110.20

223.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
135.41	131.66	38.28	53.75	85.06	101.26
Thermo group additivity estimation: group(Cs-CsCsHH) + gauche(Cs(Cs(CsRR)Cs(CsRR)RR)) + other(R) + group(Cs-CsCsHH) + gauche(Cs(Cs(CsRR)Cs(CsRR)RR)) + other(R) + group(Cs-CsCsHH) + gauche(Cs(Cs(CsRR)Cs(CsRR)RR)) + other(R) + group(Cs-CsCsHH) + gauche(Cs(Cs(CsRR)Cs(CsRR)RR)) + other(R) + group(Cs-CsCsHH) + gauche(Cs(Cs(CsRR)CsRR)) + other(R) + group(Cs-CsCsHH) + gauche(Cs(Cs(CsRR)CsRR)) + other(R) + group(Cs-CsHHH) + gauche(Cs(Cs(CsRR)RRR)) + other(R) + group(Cs-CsHHH) + gauche(Cs(Cs(CsRR)RRR)) + other(R) + radical(RCCJC) + radical(RCCJCC) + radical(RCCJCC) + radical(RCCJC)

C8H14(223)

C[CH][CH]CC[CH][CH]C

110.20

224.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
137.42	128.48	39.32	56.27	86.31	102.12
Thermo group additivity estimation: group(Cs-CsCsCsH) + gauche(Cs(Cs(CsRR)Cs(CsRR)CsR)) + other(R) + group(Cs-CsCsHH) + gauche(Cs(Cs(CsCsR)Cs(CsRR)RR)) + other(R) + group(Cs-CsCsHH) + gauche(Cs(Cs(CsCsR)CsRR)) + other(R) + group(Cs-CsCsHH) + gauche(Cs(Cs(CsRR)Cs(CsRR)RR)) + other(R) + group(Cs-CsCsHH) + gauche(Cs(Cs(CsRR)CsRR)) + other(R) + group(Cs-CsHHH) + gauche(Cs(Cs(CsCsR)RRR)) + other(R) + group(Cs-CsHHH) + gauche(Cs(Cs(CsRR)RRR)) + other(R) + group(Cs- CsHHH) + gauche(Cs(Cs(CsRR)RRR)) + other(R) + radical(RCCJC) + radical(Isobutyl) + radical(RCCJCC) + radical(Cs_S)

C8H14(224)

[CH2]C([CH]C)C[CH][CH]C

110.20

225.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
139.43	122.54	40.33	58.79	87.66	102.91
Thermo group additivity estimation: group(Cs-CsCsCsH) + gauche(Cs(Cs(CsCsR)Cs(CsRR)CsR)) + other(R) + group(Cs-CsCsCsH) + gauche(Cs(Cs(CsCsR)Cs(CsRR)CsR)) + other(R) + group(Cs-CsCsHH) + gauche(Cs(Cs(CsCsR)CsRR)) + other(R) + group(Cs-CsCsHH) + gauche(Cs(Cs(CsCsR)CsRR)) + other(R) + group(Cs-CsHHH) + gauche(Cs(Cs(CsCsR)RRR)) + other(R) + group(Cs-CsHHH) + gauche(Cs(Cs(CsCsR)RRR)) + other(R) + group(Cs-CsHHH) + gauche(Cs(Cs(CsRR)RRR)) + other(R) + group(Cs- CsHHH) + gauche(Cs(Cs(CsRR)RRR)) + other(R) + radical(Isobutyl) + radical(Cs_S) + radical(Cs_S) + radical(Isobutyl)

C8H14(225)

[CH2]C([CH]C)C([CH2])[CH]C

110.20

226.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
6.34	102.86	39.10	59.82	89.19	103.27
Thermo group additivity estimation: group(Cs-(Cds-Cds)CsCsH) + gauche(Cs(Cs(CsRR)CsRR)) + other(R) + group(Cs-(Cds-Cds)CsCsH) + gauche(Cs(Cs(CsRR)CsRR)) + other(R) + group(Cs-CsHHH) + gauche(Cs(Cs(CsRR)RRR)) + other(R) + group(Cs-CsHHH) + gauche(Cs(Cs(CsRR)RRR)) + other(R) + group(Cds- CdsCsH) + gauche(CsOsCdSs) + other(R) + group(Cds-CdsCsH) + gauche(CsOsCdSs) + other(R) + group(Cds-CdsHH) + gauche(CsOsCdSs) + other(R) + group(Cds-CdsHH) + gauche(CsOsCdSs) + other(R)

C8H14(226)

C=CC(C)C(C)C=C

110.20

227.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
74.97	108.67	35.69	56.78	88.89	103.26
Thermo group additivity estimation: group(Cs-CsCsCsH) + other(R) + group(Cs- CsCsCsH) + other(R) + group(Cs-CsCsHH) + other(R) + group(Cs-CsCsHH) + other(R) + group(Cs-CsCsHH) + other(R) + group(Cs-CsCsHH) + other(R) + group(Cs-CsHHH) + other(R) + group(Cs-CsHHH) + other(R) + ring(Cyclobutane) + radical(Cs_S) + radical(Cs_S)

C8H14(227)

C[CH]C1CC([CH]C)C1

110.20

228.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
74.97	107.30	35.69	56.78	88.89	103.26
Thermo group additivity estimation: group(Cs-CsCsCsH) + other(R) + group(Cs- CsCsCsH) + other(R) + group(Cs-CsCsHH) + other(R) + group(Cs-CsCsHH) + other(R) + group(Cs-CsCsHH) + other(R) + group(Cs-CsCsHH) + other(R) + group(Cs-CsHHH) + other(R) + group(Cs-CsHHH) + other(R) + ring(Cyclobutane) + radical(Cs_S) + radical(Cs_S)

C8H14(228)

C[CH]C1CCC1[CH]C

110.20

229.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
71.13	115.93	39.75	58.63	88.14	102.53
Thermo group additivity estimation: group(Cs-CsCsCsH) + gauche(Cs(Cs(CsRR)CsCsR)) + other(R) + group(Cs-CsCsHH) + gauche(Cs(Cs(CsCsR)CsRR)) + other(R) + group(Cs-(Cds-Cds)CsHH) + gauche(Cs(Cs(CsCsR)RRR)) + other(R) + group(Cs-CsHHH) + gauche(Cs(Cs(CsCsR)RRR)) + other(R) + group(Cs-CsHHH) + gauche(Cs(Cs(CsRR)RRR)) + other(R) + group(Cs -(Cds-Cds)HHH) + gauche(Cs(RRRR)) + other(R) + group(Cds-CdsCsH) + gauche(CsOsCdSs) + other(R) + group(Cds-CdsCsH) + gauche(CsOsCdSs) + other(R) + radical(Cs_S) + radical(Isobutyl)

C8H14(229)

[CH2]C([CH]C)CC=CC

110.20

230.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
69.92	120.48	38.35	56.32	86.67	101.74
Thermo group additivity estimation: group(Cs-CsCsHH) + gauche(Cs(Cs(CsRR)Cs(CsRR)RR)) + other(R) + group(Cs-CsCsHH) + gauche(Cs(Cs(CsRR)CsRR)) + other(R) + group(Cs-CsCsHH) + gauche(Cs(Cs(CsRR)CsRR)) + other(R) + group(Cs-(Cds-Cds)CsHH) + gauche(Cs(Cs(CsRR)RRR)) + other(R) + group(Cs-CsHHH) + gauche(Cs(Cs(CsRR)RRR)) + other(R) + group(Cs-(Cds-Cds)HHH) + gauche(Cs(RRRR)) + other(R) + group(Cds- CdsCsH) + gauche(CsOsCdSs) + other(R) + group(Cds-CdsCsH) + gauche(CsOsCdSs) + other(R) + radical(RCCJCC) + radical(RCCJC)

C8H14(230)

C[CH][CH]CCC=CC

110.20

231.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
72.88	113.78	39.61	59.16	88.73	102.18
Thermo group additivity estimation: group(Cs-CsCsCsH) + gauche(Cs(Cs(CsRR)Cs(CsRR)CsR)) + other(R) + group(Cs-(Cds-Cds)CsCsH) + gauche(Cs(Cs(CsCsR)CsRR)) + other(R) + group(Cs-CsCsHH) + gauche(Cs(Cs(CsCsR)CsRR)) + other(R) + group(Cs-CsHHH) + gauche(Cs(Cs(CsCsR)RRR)) + other(R) + group(Cs-CsHHH) + gauche(Cs(Cs(CsRR)RRR)) + other(R) + group(Cs-CsHHH) + gauche(Cs(Cs(CsRR)RRR)) + other(R) + group(Cds- CdsCsH) + gauche(CsOsCdSs) + other(R) + group(Cds-CdsHH) + gauche(CsOsCdSs) + other(R) + radical(Cs_S) + radical(RCCJ)

C8H14(231)

[CH2][CH]C(C)C(C)C=C

110.20

232.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
137.42	128.18	38.65	56.39	86.43	101.18
Thermo group additivity estimation: group(Cs-CsCsCsH) + gauche(Cs(Cs(CsRR)Cs(CsRR)CsR)) + other(R) + group(Cs-CsCsHH) + gauche(Cs(Cs(CsCsR)Cs(CsRR)RR)) + other(R) + group(Cs-CsCsHH) + gauche(Cs(Cs(CsRR)Cs(CsRR)RR)) + other(R) + group(Cs-CsCsHH) + gauche(Cs(Cs(CsCsR)CsRR)) + other(R) + group(Cs-CsCsHH) + gauche(Cs(Cs(CsRR)CsRR)) + other(R) + group(Cs-CsHHH) + gauche(Cs(Cs(CsCsR)RRR)) + other(R) + group(Cs-CsHHH) + gauche(Cs(Cs(CsRR)RRR)) + other(R) + group(Cs- CsHHH) + gauche(Cs(Cs(CsRR)RRR)) + other(R) + radical(RCCJ) + radical(Cs_S) + radical(RCCJCC) + radical(RCCJC)

C8H14(232)

[CH2][CH]C(C)C[CH][CH]C

110.20

233.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
139.43	123.62	40.11	58.75	87.79	102.03
Thermo group additivity estimation: group(Cs-CsCsCsH) + gauche(Cs(Cs(CsCsR)Cs(CsRR)CsR)) + other(R) + group(Cs-CsCsCsH) + gauche(Cs(Cs(CsCsR)Cs(CsRR)CsR)) + other(R) + group(Cs-CsCsHH) + gauche(Cs(Cs(CsCsR)CsRR)) + other(R) + group(Cs-CsCsHH) + gauche(Cs(Cs(CsCsR)CsRR)) + other(R) + group(Cs-CsHHH) + gauche(Cs(Cs(CsCsR)RRR)) + other(R) + group(Cs-CsHHH) + gauche(Cs(Cs(CsCsR)RRR)) + other(R) + group(Cs-CsHHH) + gauche(Cs(Cs(CsRR)RRR)) + other(R) + group(Cs- CsHHH) + gauche(Cs(Cs(CsRR)RRR)) + other(R) + radical(Cs_S) + radical(Isobutyl) + radical(RCCJ) + radical(Cs_S)

C8H14(233)

[CH2][CH]C(C)C([CH2])[CH]C

110.20

234.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
75.38	105.27	36.37	57.96	89.37	104.97
Thermo group additivity estimation: group(Cs-CsCsCsH) + other(R) + group(Cs- CsCsCsH) + other(R) + group(Cs-CsCsCsH) + other(R) + group(Cs-CsCsHH) + other(R) + group(Cs-CsCsHH) + other(R) + group(Cs-CsHHH) + other(R) + group(Cs-CsHHH) + other(R) + group(Cs-CsHHH) + other(R) + ring(Cyclobutane) + radical(Cs_S) + radical(Isobutyl)

C8H14(234)

[CH2]C1C(C)CC1[CH]C

110.20

235.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
75.38	105.27	36.37	57.96	89.37	104.97
Thermo group additivity estimation: group(Cs-CsCsCsH) + other(R) + group(Cs- CsCsCsH) + other(R) + group(Cs-CsCsCsH) + other(R) + group(Cs-CsCsHH) + other(R) + group(Cs-CsCsHH) + other(R) + group(Cs-CsHHH) + other(R) + group(Cs-CsHHH) + other(R) + group(Cs-CsHHH) + other(R) + ring(Cyclobutane) + radical(Isobutyl) + radical(Cs_S)

C8H14(235)

[CH2]C1CC([CH]C)C1C

110.20

236.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
5.39	106.08	39.13	59.16	88.85	102.71
Thermo group additivity estimation: group(Cs-(Cds-Cds)CsCsH) + gauche(Cs(CsCsRR)) + other(R) + group(Cs-(Cds-Cds)CsHH) + gauche(Cs(Cs(CsRR)RRR)) + other(R) + group(Cs-CsHHH) + gauche(Cs(Cs(CsRR)RRR)) + other(R) + group(Cs-(Cds-Cds)HHH) + gauche(Cs(RRRR)) + other(R) + group(Cds- CdsCsH) + gauche(CsOsCdSs) + other(R) + group(Cds-CdsCsH) + gauche(CsOsCdSs) + other(R) + group(Cds-CdsCsH) + gauche(CsOsCdSs) + other(R) + group(Cds-CdsHH) + gauche(CsOsCdSs) + other(R)

C8H14(236)

C=CC(C)CC=CC

110.20

237.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
71.13	115.63	39.59	58.59	88.20	101.78
Thermo group additivity estimation: group(Cs-CsCsCsH) + gauche(Cs(Cs(CsRR)CsCsR)) + other(R) + group(Cs-CsCsHH) + gauche(Cs(Cs(CsCsR)CsRR)) + other(R) + group(Cs-(Cds-Cds)CsHH) + gauche(Cs(Cs(CsCsR)RRR)) + other(R) + group(Cs-CsHHH) + gauche(Cs(Cs(CsCsR)RRR)) + other(R) + group(Cs-CsHHH) + gauche(Cs(Cs(CsRR)RRR)) + other(R) + group(Cs -(Cds-Cds)HHH) + gauche(Cs(RRRR)) + other(R) + group(Cds-CdsCsH) + gauche(CsOsCdSs) + other(R) + group(Cds-CdsCsH) + gauche(CsOsCdSs) + other(R) + radical(RCCJ) + radical(Cs_S)

C8H14(237)

[CH2][CH]C(C)CC=CC

110.20

238.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
139.43	121.94	39.91	58.68	87.93	101.22
Thermo group additivity estimation: group(Cs-CsCsCsH) + gauche(Cs(Cs(CsCsR)Cs(CsRR)CsR)) + other(R) + group(Cs-CsCsCsH) + gauche(Cs(Cs(CsCsR)Cs(CsRR)CsR)) + other(R) + group(Cs-CsCsHH) + gauche(Cs(Cs(CsCsR)CsRR)) + other(R) + group(Cs-CsCsHH) + gauche(Cs(Cs(CsCsR)CsRR)) + other(R) + group(Cs-CsHHH) + gauche(Cs(Cs(CsCsR)RRR)) + other(R) + group(Cs-CsHHH) + gauche(Cs(Cs(CsCsR)RRR)) + other(R) + group(Cs-CsHHH) + gauche(Cs(Cs(CsRR)RRR)) + other(R) + group(Cs- CsHHH) + gauche(Cs(Cs(CsRR)RRR)) + other(R) + radical(Cs_S) + radical(Cs_S) + radical(RCCJ) + radical(RCCJ)

C8H14(238)

[CH2][CH]C(C)C(C)[CH][CH2]

110.20

239.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
4.44	106.56	39.20	58.51	88.52	102.17
Thermo group additivity estimation: group(Cs-(Cds-Cds)CsHH) + gauche(Cs(CsRRR)) + other(R) + group(Cs-(Cds-Cds)CsHH) + gauche(Cs(CsRRR)) + other(R) + group(Cs -(Cds-Cds)HHH) + gauche(Cs(RRRR)) + other(R) + group(Cs-(Cds-Cds)HHH) + gauche(Cs(RRRR)) + other(R) + group(Cds-CdsCsH) + gauche(CsOsCdSs) + other(R) + group(Cds-CdsCsH) + gauche(CsOsCdSs) + other(R) + group(Cds-CdsCsH) + gauche(CsOsCdSs) + other(R) + group(Cds-CdsCsH) + gauche(CsOsCdSs) + other(R)

C8H14(239)

CC=CCCC=CC

110.20

240.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
16.50	76.33	22.47	33.41	50.42	60.06
Thermo group additivity estimation: group(Cs-CsCsCsH) + gauche(Cs(CsCsCsR)) + other(R) + group(Cs-CsHHH) + gauche(Cs(Cs(CsCsR)RRR)) + other(R) + group(Cs- CsHHH) + gauche(Cs(Cs(CsCsR)RRR)) + other(R) + group(Cs-CsHHH) + gauche(Cs(Cs(CsCsR)RRR)) + other(R) + radical(Isobutyl)

C4H9(240)

[CH2]C(C)C

57.11

241.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
16.09	80.42	21.72	31.77	49.74	58.90
Thermo group additivity estimation: group(Cs-CsCsHH) + gauche(Cs(Cs(CsRR)CsRR)) + other(R) + group(Cs-CsCsHH) + gauche(Cs(Cs(CsRR)CsRR)) + other(R) + group(Cs- CsHHH) + gauche(Cs(Cs(CsRR)RRR)) + other(R) + group(Cs-CsHHH) + gauche(Cs(Cs(CsRR)RRR)) + other(R) + radical(RCCJC)

C4H9(241)

C[CH]CC

57.11

242.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
12.37	85.75	27.94	41.65	62.80	74.27
Thermo group additivity estimation: group(Cs-CsCsCsH) + gauche(Cs(Cs(CsRR)CsCsR)) + other(R) + group(Cs-CsCsHH) + gauche(Cs(Cs(CsCsR)CsRR)) + other(R) + group(Cs-CsHHH) + gauche(Cs(Cs(CsCsR)RRR)) + other(R) + group(Cs-CsHHH) + gauche(Cs(Cs(CsCsR)RRR)) + other(R) + group(Cs-CsHHH) + gauche(Cs(Cs(CsRR)RRR)) + other(R) + radical(Isobutyl)

C5H11(242)

[CH2]C(C)CC

71.14

243.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
11.16	89.84	27.21	40.01	62.11	73.14
Thermo group additivity estimation: group(Cs-CsCsHH) + gauche(Cs(Cs(CsRR)Cs(CsRR)RR)) + other(R) + group(Cs-CsCsHH) + gauche(Cs(Cs(CsRR)CsRR)) + other(R) + group(Cs-CsCsHH) + gauche(Cs(Cs(CsRR)CsRR)) + other(R) + group(Cs-CsHHH) + gauche(Cs(Cs(CsRR)RRR)) + other(R) + group(Cs-CsHHH) + gauche(Cs(Cs(CsRR)RRR)) + other(R) + radical(RCCJC)

C5H11(243)

C[CH]CCC

71.14

244.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
60.15	93.26	26.41	38.17	58.29	68.61
Thermo group additivity estimation: group(Cs-CsCsHH) + gauche(Cs(Cs(CsRR)Cs(CsRR)RR)) + other(R) + group(Cs-CsCsHH) + gauche(Cs(Cs(CsRR)CsRR)) + other(R) + group(Cs-CsCsHH) + gauche(Cs(Cs(CsRR)CsRR)) + other(R) + group(Cs-CsHHH) + gauche(Cs(Cs(CsRR)RRR)) + other(R) + group(Cs-CsHHH) + gauche(Cs(Cs(CsRR)RRR)) + other(R) + radical(RCCJC) + radical(RCCJ)

C5H10(244)

[CH2]CC[CH]C

70.13

245.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
-0.69	74.22	22.63	37.91	60.07	70.84
Thermo group additivity estimation: group(Cs-CsCsCsH) + other(R) + group(Cs- CsCsHH) + other(R) + group(Cs-CsCsHH) + other(R) + group(Cs-CsCsHH) + other(R) + group(Cs-CsHHH) + other(R) + ring(Cyclobutane)

C5H10(245)

CC1CCC1

70.13

246.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
7.44	95.17	33.41	49.87	75.22	88.48
Thermo group additivity estimation: group(Cs-CsCsCsH) + gauche(Cs(Cs(CsRR)CsCsR)) + other(R) + group(Cs-CsCsHH) + gauche(Cs(Cs(CsCsR)Cs(CsRR)RR)) + other(R) + group(Cs-CsCsHH) + gauche(Cs(Cs(CsRR)CsRR)) + other(R) + group(Cs-CsHHH) + gauche(Cs(Cs(CsCsR)RRR)) + other(R) + group(Cs-CsHHH) + gauche(Cs(Cs(CsCsR)RRR)) + other(R) + group(Cs- CsHHH) + gauche(Cs(Cs(CsRR)RRR)) + other(R) + radical(Isobutyl)

C6H13(246)

[CH2]C(C)CCC

85.17

247.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
6.23	99.26	32.68	48.29	74.41	87.52
Thermo group additivity estimation: group(Cs-CsCsHH) + gauche(Cs(Cs(CsRR)Cs(CsRR)RR)) + other(R) + group(Cs-CsCsHH) + gauche(Cs(Cs(CsRR)Cs(CsRR)RR)) + other(R) + group(Cs-CsCsHH) + gauche(Cs(Cs(CsRR)CsRR)) + other(R) + group(Cs-CsCsHH) + gauche(Cs(Cs(CsRR)CsRR)) + other(R) + group(Cs-CsHHH) + gauche(Cs(Cs(CsRR)RRR)) + other(R) + group(Cs-CsHHH) + gauche(Cs(Cs(CsRR)RRR)) + other(R) + radical(RCCJC)

C6H13(247)

C[CH]CCCC

85.17

248.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
41.31	88.16	24.42	35.73	54.83	64.23
Thermo group additivity estimation: group(Cs-CsCsHH) + gauche(Cs(CsCsRR)) + other(R) + group(Cs-(Cds-Cds)CsHH) + gauche(Cs(Cs(CsRR)RRR)) + other(R) + group (Cs-CsHHH) + gauche(Cs(Cs(CsRR)RRR)) + other(R) + group(Cds-CdsCsH) + gauche(CsOsCdSs) + other(R) + group(Cds-CdsHH) + gauche(CsOsCdSs) + other(R) + radical(RCCJC)

C5H9(248)

C=CC[CH]C

69.12

249.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
100.40	89.55	24.24	34.42	51.29	59.82
Thermo group additivity estimation: group(Cs-CsCsHH) + gauche(Cs(CsCsRR)) + other(R) + group(Cs-(Cds-Cds)CsHH) + gauche(Cs(Cs(CsRR)RRR)) + other(R) + group (Cs-CsHHH) + gauche(Cs(Cs(CsRR)RRR)) + other(R) + group(Cds-CdsCsH) + gauche(CsOsCdSs) + other(R) + group(Cds-CdsHH) + gauche(CsOsCdSs) + other(R) + radical(Cds_P) + radical(RCCJC)

C5H8(249)

[CH]=CC[CH]C

68.12

250.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
101.06	85.45	24.98	36.09	52.01	60.88
Thermo group additivity estimation: group(Cs-(Cds-Cds)CsCsH) + gauche(Cs(CsCsRR)) + other(R) + group(Cs-CsHHH) + gauche(Cs(Cs(CsRR)RRR)) + other(R) + group(Cs-CsHHH) + gauche(Cs(Cs(CsRR)RRR)) + other(R) + group(Cds- CdsCsH) + gauche(CsOsCdSs) + other(R) + group(Cds-CdsHH) + gauche(CsOsCdSs) + other(R) + radical(Cds_P) + radical(Isobutyl)

C5H8(250)

[CH]=CC([CH2])C

68.12

251.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
34.10	92.65	30.38	45.12	67.53	79.36
Thermo group additivity estimation: group(Cs-(Cds-Cds)CsCsH) + gauche(Cs(CsCsRR)) + other(R) + group(Cs-CsHHH) + gauche(Cs(Cs(CsRR)RRR)) + other(R) + group(Cs-CsHHH) + gauche(Cs(Cs(CsRR)RRR)) + other(R) + group(Cs-(Cds- Cds)HHH) + gauche(Cs(RRRR)) + other(R) + group(Cds-CdsCsH) + gauche(CsOsCdSs) + other(R) + group(Cds-CdsCsH) + gauche(CsOsCdSs) + other(R) + radical(Isobutyl)

C6H11(251)

[CH2]C(C)C=CC

83.15

252.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
33.44	96.74	29.65	43.48	66.78	78.34
Thermo group additivity estimation: group(Cs-CsCsHH) + gauche(Cs(CsCsRR)) + other(R) + group(Cs-(Cds-Cds)CsHH) + gauche(Cs(Cs(CsRR)RRR)) + other(R) + group (Cs-CsHHH) + gauche(Cs(Cs(CsRR)RRR)) + other(R) + group(Cs-(Cds-Cds)HHH) + gauche(Cs(RRRR)) + other(R) + group(Cds-CdsCsH) + gauche(CsOsCdSs) + other(R) + group(Cds-CdsCsH) + gauche(CsOsCdSs) + other(R) + radical(RCCJC)

C6H11(252)

C[CH]CC=CC

83.15

253.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
32.66	102.90	36.10	53.84	80.30	93.82
Thermo group additivity estimation: group(Cs-CsCsCsH) + gauche(Cs(Cs(CsRR)CsCsR)) + other(R) + group(Cs-CsCsHH) + gauche(Cs(Cs(CsCsR)CsRR)) + other(R) + group(Cs-(Cds-Cds)CsHH) + gauche(Cs(Cs(CsRR)RRR)) + other(R) + group(Cs-CsHHH) + gauche(Cs(Cs(CsCsR)RRR)) + other(R) + group(Cs-CsHHH) + gauche(Cs(Cs(CsCsR)RRR)) + other(R) + group(Cds- CdsCsH) + gauche(CsOsCdSs) + other(R) + group(Cds-CdsHH) + gauche(CsOsCdSs) + other(R) + radical(Isobutyl)

C7H13(253)

[CH2]C(C)CCC=C

97.18

254.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
31.45	107.00	35.36	52.24	79.53	92.82
Thermo group additivity estimation: group(Cs-CsCsHH) + gauche(Cs(Cs(CsRR)Cs(CsRR)RR)) + other(R) + group(Cs-CsCsHH) + gauche(Cs(Cs(CsRR)CsRR)) + other(R) + group(Cs-CsCsHH) + gauche(Cs(Cs(CsRR)CsRR)) + other(R) + group(Cs-(Cds-Cds)CsHH) + gauche(Cs(Cs(CsRR)RRR)) + other(R) + group(Cs-CsHHH) + gauche(Cs(Cs(CsRR)RRR)) + other(R) + group(Cds-CdsCsH) + gauche(CsOsCdSs) + other(R) + group(Cds-CdsHH) + gauche(CsOsCdSs) + other(R) + radical(RCCJC)

C7H13(254)

C=CCCC[CH]C

97.18

255.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
96.64	117.00	35.10	50.99	78.21	91.96
Thermo group additivity estimation: group(Cs-CsCsHH) + gauche(Cs(Cs(CsRR)Cs(CsRR)RR)) + other(R) + group(Cs-CsCsHH) + gauche(Cs(Cs(CsRR)Cs(CsRR)RR)) + other(R) + group(Cs-CsCsHH) + gauche(Cs(Cs(CsRR)Cs(CsRR)RR)) + other(R) + group(Cs-CsCsHH) + gauche(Cs(Cs(CsRR)CsRR)) + other(R) + group(Cs-CsCsHH) + gauche(Cs(Cs(CsRR)CsRR)) + other(R) + group(Cs-CsHHH) + gauche(Cs(Cs(CsRR)RRR)) + other(R) + group(Cs-CsHHH) + gauche(Cs(Cs(CsRR)RRR)) + other(R) + radical(RCCJC) + radical(RCCJ) + radical(RCCJCC)

C7H13(255)

[CH2]C[CH]CC[CH]C

97.18

256.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
97.85	112.90	36.21	52.54	78.97	93.14
Thermo group additivity estimation: group(Cs-CsCsCsH) + gauche(Cs(Cs(CsRR)CsCsR)) + other(R) + group(Cs-CsCsHH) + gauche(Cs(Cs(CsCsR)Cs(CsRR)RR)) + other(R) + group(Cs-CsCsHH) + gauche(Cs(Cs(CsRR)Cs(CsRR)RR)) + other(R) + group(Cs-CsCsHH) + gauche(Cs(Cs(CsRR)CsRR)) + other(R) + group(Cs-CsHHH) + gauche(Cs(Cs(CsCsR)RRR)) + other(R) + group(Cs-CsHHH) + gauche(Cs(Cs(CsCsR)RRR)) + other(R) + group(Cs- CsHHH) + gauche(Cs(Cs(CsRR)RRR)) + other(R) + radical(Isobutyl) + radical(RCCJ) + radical(RCCJCC)

C7H13(256)

[CH2]C[CH]CC([CH2])C

97.18

257.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
98.65	113.13	36.40	52.92	79.30	93.39
Thermo group additivity estimation: group(Cs-CsCsCsH) + gauche(Cs(Cs(CsRR)Cs(CsRR)CsR)) + other(R) + group(Cs-CsCsHH) + gauche(Cs(Cs(CsCsR)Cs(CsRR)RR)) + other(R) + group(Cs-CsCsHH) + gauche(Cs(Cs(CsCsR)CsRR)) + other(R) + group(Cs-CsCsHH) + gauche(Cs(Cs(CsRR)CsRR)) + other(R) + group(Cs-CsHHH) + gauche(Cs(Cs(CsCsR)RRR)) + other(R) + group(Cs-CsHHH) + gauche(Cs(Cs(CsRR)RRR)) + other(R) + group(Cs- CsHHH) + gauche(Cs(Cs(CsRR)RRR)) + other(R) + radical(RCCJC) + radical(Isobutyl) + radical(RCCJ)

C7H13(257)

[CH2]CC([CH2])C[CH]C

97.18

258.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
99.86	109.03	37.25	54.43	80.18	94.49
Thermo group additivity estimation: group(Cs-CsCsCsH) + gauche(Cs(Cs(CsCsR)Cs(CsRR)CsR)) + other(R) + group(Cs-CsCsCsH) + gauche(Cs(Cs(CsCsR)CsCsR)) + other(R) + group(Cs-CsCsHH) + gauche(Cs(Cs(CsCsR)CsRR)) + other(R) + group(Cs-CsHHH) + gauche(Cs(Cs(CsCsR)RRR)) + other(R) + group(Cs-CsHHH) + gauche(Cs(Cs(CsCsR)RRR)) + other(R) + group(Cs-CsHHH) + gauche(Cs(Cs(CsCsR)RRR)) + other(R) + group(Cs- CsHHH) + gauche(Cs(Cs(CsRR)RRR)) + other(R) + radical(RCCJ) + radical(Isobutyl) + radical(Isobutyl)

C7H13(258)

[CH2]CC([CH2])C([CH2])C

97.18

259.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
36.21	93.79	32.52	52.56	81.20	94.89
Thermo group additivity estimation: group(Cs-CsCsCsH) + other(R) + group(Cs- CsCsCsH) + other(R) + group(Cs-CsCsHH) + other(R) + group(Cs-CsCsHH) + other(R) + group(Cs-CsCsHH) + other(R) + group(Cs-CsHHH) + other(R) + group(Cs-CsHHH) + other(R) + ring(Cyclobutane) + radical(RCCJ)

C7H13(259)

[CH2]CC1CC(C)C1

97.18

260.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
36.21	93.79	32.52	52.56	81.20	94.89
Thermo group additivity estimation: group(Cs-CsCsCsH) + other(R) + group(Cs- CsCsCsH) + other(R) + group(Cs-CsCsHH) + other(R) + group(Cs-CsCsHH) + other(R) + group(Cs-CsCsHH) + other(R) + group(Cs-CsHHH) + other(R) + group(Cs-CsHHH) + other(R) + ring(Cyclobutane) + radical(RCCJ)

C7H13(260)

[CH2]CC1CCC1C

97.18

261.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
37.54	96.30	34.06	53.29	80.45	94.64
Thermo group additivity estimation: group(Cs-CsCsCsH) + other(R) + group(Cs- CsCsCsH) + other(R) + group(Cs-CsCsHH) + other(R) + group(Cs-CsCsHH) + other(R) + group(Cs-CsCsHH) + other(R) + group(Cs-CsHHH) + other(R) + group(Cs-CsHHH) + other(R) + ring(Cyclopropane) + radical(Isobutyl)

C7H13(261)

[CH2]C(C)CC1CC1

97.18

262.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
37.13	100.40	33.30	51.64	79.73	93.50
Thermo group additivity estimation: group(Cs-CsCsCsH) + other(R) + group(Cs- CsCsHH) + other(R) + group(Cs-CsCsHH) + other(R) + group(Cs-CsCsHH) + other(R) + group(Cs-CsCsHH) + other(R) + group(Cs-CsCsHH) + other(R) + group(Cs-CsHHH) + other(R) + ring(Cyclopropane) + radical(RCCJC)

C7H13(262)

C[CH]CCC1CC1

97.18

263.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
64.60	104.41	34.57	50.87	76.68	89.08
Thermo group additivity estimation: group(Cs-CsCsHH) + gauche(Cs(Cs(CsRR)CsRR)) + other(R) + group(Cs-CsCsHH) + gauche(Cs(Cs(CsRR)CsRR)) + other(R) + group(Cs -(Cds-Cds)CsHH) + gauche(Cs(Cs(CsRR)RRR)) + other(R) + group(Cs-CsHHH) + gauche(Cs(Cs(CsRR)RRR)) + other(R) + group(Cs-(Cds-Cds)HHH) + gauche(Cs(RRRR)) + other(R) + group(Cds-CdsCsH) + gauche(CsOsCdSs) + other(R) + group(Cds-CdsCsH) + gauche(CsOsCdSs) + other(R) + radical(RCCJC) + radical(Allyl_P)

C7H12(263)

C=C[CH]CC[CH]C

96.17

264.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
65.01	100.31	35.26	52.52	77.36	90.12
Thermo group additivity estimation: group(Cs-CsCsCsH) + gauche(Cs(CsCsCsR)) + other(R) + group(Cs-(Cds-Cds)CsHH) + gauche(Cs(Cs(CsCsR)RRR)) + other(R) + group (Cs-CsHHH) + gauche(Cs(Cs(CsCsR)RRR)) + other(R) + group(Cs-CsHHH) + gauche(Cs(Cs(CsCsR)RRR)) + other(R) + group(Cs-(Cds-Cds)HHH) + gauche(Cs(RRRR)) + other(R) + group(Cds-CdsCsH) + gauche(CsOsCdSs) + other(R) + group(Cds-CdsCsH) + gauche(CsOsCdSs) + other(R) + radical(Allyl_P) + radical(Isobutyl)

C7H12(264)

[CH2]C(C)C[CH]C=C

96.17

265.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
78.45	108.03	34.49	50.46	75.88	89.13
Thermo group additivity estimation: group(Cs-(Cds-Cds)CsCsH) + gauche(Cs(Cs(CsRR)CsRR)) + other(R) + group(Cs-CsCsHH) + gauche(Cs(Cs(CsRR)Cs(CsRR)RR)) + other(R) + group(Cs-CsCsHH) + gauche(Cs(Cs(CsRR)CsRR)) + other(R) + group(Cs-CsHHH) + gauche(Cs(Cs(CsRR)RRR)) + other(R) + group(Cs-CsHHH) + gauche(Cs(Cs(CsRR)RRR)) + other(R) + group(Cds- CdsCsH) + gauche(CsOsCdSs) + other(R) + group(Cds-CdsHH) + gauche(CsOsCdSs) + other(R) + radical(RCCJC) + radical(Isobutyl)

C7H12(265)

[CH2]C(C=C)C[CH]C

96.17

266.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
79.66	103.93	35.24	52.13	76.53	90.30
Thermo group additivity estimation: group(Cs-CsCsCsH) + gauche(Cs(Cs(CsRR)CsCsR)) + other(R) + group(Cs-(Cds-Cds)CsCsH) + gauche(Cs(Cs(CsCsR)CsRR)) + other(R) + group(Cs-CsHHH) + gauche(Cs(Cs(CsCsR)RRR)) + other(R) + group(Cs-CsHHH) + gauche(Cs(Cs(CsCsR)RRR)) + other(R) + group(Cs-CsHHH) + gauche(Cs(Cs(CsRR)RRR)) + other(R) + group(Cds- CdsCsH) + gauche(CsOsCdSs) + other(R) + group(Cds-CdsHH) + gauche(CsOsCdSs) + other(R) + radical(Isobutyl) + radical(Isobutyl)

C7H12(266)

[CH2]C(C)C([CH2])C=C

96.17

267.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
-8.20	82.33	29.65	49.49	77.93	91.34
Thermo group additivity estimation: group(Cs-CsCsCsH) + other(R) + group(Cs- CsCsHH) + other(R) + group(Cs-(Cds-Cds)CsHH) + other(R) + group(Cs-(Cds- Cds)CsHH) + other(R) + group(Cs-CsHHH) + other(R) + group(Cds-CdsCsH) + other(R) + group(Cds-CdsCsH) + other(R) + ring(Cyclohexene)

C7H12(267)

CC1CC=CCC1

96.17

268.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
17.61	88.69	30.52	50.23	77.59	90.68
Thermo group additivity estimation: group(Cs-CsCsCsH) + other(R) + group(Cs -(Cds-Cds)CsCsH) + other(R) + group(Cs-CsCsHH) + other(R) + group(Cs-CsCsHH) + other(R) + group(Cs-CsHHH) + other(R) + group(Cds-CdsCsH) + other(R) + group (Cds-CdsHH) + other(R) + ring(Cyclobutane)

C7H12(268)

C=CC1CC(C)C1

96.17

269.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
17.61	88.69	30.52	50.23	77.59	90.68
Thermo group additivity estimation: group(Cs-CsCsCsH) + other(R) + group(Cs -(Cds-Cds)CsCsH) + other(R) + group(Cs-CsCsHH) + other(R) + group(Cs-CsCsHH) + other(R) + group(Cs-CsHHH) + other(R) + group(Cds-CdsCsH) + other(R) + group (Cds-CdsHH) + other(R) + ring(Cyclobutane)

C7H12(269)

C=CC1CCC1C

96.17

270.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
30.67	100.22	35.83	53.96	80.33	94.11
Thermo group additivity estimation: group(Cs-CsCsCsH) + gauche(Cs(Cs(CsRR)CsCsR)) + other(R) + group(Cs-(Cds-Cds)CsCsH) + gauche(Cs(Cs(CsCsR)CsRR)) + other(R) + group(Cs-CsHHH) + gauche(Cs(Cs(CsCsR)RRR)) + other(R) + group(Cs-CsHHH) + gauche(Cs(Cs(CsCsR)RRR)) + other(R) + group(Cs-CsHHH) + gauche(Cs(Cs(CsRR)RRR)) + other(R) + group(Cds- CdsCsH) + gauche(CsOsCdSs) + other(R) + group(Cds-CdsHH) + gauche(CsOsCdSs) + other(R) + radical(Isobutyl)

C7H13(270)

[CH2]C(C)C(C)C=C

97.18

271.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
29.46	104.31	35.10	52.30	79.72	92.93
Thermo group additivity estimation: group(Cs-(Cds-Cds)CsCsH) + gauche(Cs(Cs(CsRR)CsRR)) + other(R) + group(Cs-CsCsHH) + gauche(Cs(Cs(CsRR)Cs(CsRR)RR)) + other(R) + group(Cs-CsCsHH) + gauche(Cs(Cs(CsRR)CsRR)) + other(R) + group(Cs-CsHHH) + gauche(Cs(Cs(CsRR)RRR)) + other(R) + group(Cs-CsHHH) + gauche(Cs(Cs(CsRR)RRR)) + other(R) + group(Cds- CdsCsH) + gauche(CsOsCdSs) + other(R) + group(Cds-CdsHH) + gauche(CsOsCdSs) + other(R) + radical(RCCJC)

C7H13(271)

C=CC(C)C[CH]C

97.18

272.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
93.99	118.71	34.63	49.34	77.41	92.01
Thermo group additivity estimation: group(Cs-CsCsHH) + gauche(Cs(Cs(CsRR)Cs(CsRR)RR)) + other(R) + group(Cs-CsCsHH) + gauche(Cs(Cs(CsRR)Cs(CsRR)RR)) + other(R) + group(Cs-CsCsHH) + gauche(Cs(Cs(CsRR)Cs(CsRR)RR)) + other(R) + group(Cs-CsCsHH) + gauche(Cs(Cs(CsRR)CsRR)) + other(R) + group(Cs-CsCsHH) + gauche(Cs(Cs(CsRR)CsRR)) + other(R) + group(Cs-CsHHH) + gauche(Cs(Cs(CsRR)RRR)) + other(R) + group(Cs-CsHHH) + gauche(Cs(Cs(CsRR)RRR)) + other(R) + radical(RCCJC) + radical(RCCJC) + radical(RCCJCC)

C7H13(272)

C[CH][CH]CC[CH]C

97.18

273.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
95.20	114.62	35.40	50.98	78.22	93.14
Thermo group additivity estimation: group(Cs-CsCsCsH) + gauche(Cs(Cs(CsRR)CsCsR)) + other(R) + group(Cs-CsCsHH) + gauche(Cs(Cs(CsCsR)Cs(CsRR)RR)) + other(R) + group(Cs-CsCsHH) + gauche(Cs(Cs(CsRR)Cs(CsRR)RR)) + other(R) + group(Cs-CsCsHH) + gauche(Cs(Cs(CsRR)CsRR)) + other(R) + group(Cs-CsHHH) + gauche(Cs(Cs(CsCsR)RRR)) + other(R) + group(Cs-CsHHH) + gauche(Cs(Cs(CsCsR)RRR)) + other(R) + group(Cs- CsHHH) + gauche(Cs(Cs(CsRR)RRR)) + other(R) + radical(RCCJC) + radical(Isobutyl) + radical(RCCJCC)

C7H13(273)

[CH2]C(C)C[CH][CH]C

97.18

274.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
96.00	114.16	35.60	51.92	78.69	92.83
Thermo group additivity estimation: group(Cs-CsCsCsH) + gauche(Cs(Cs(CsRR)Cs(CsRR)CsR)) + other(R) + group(Cs-CsCsHH) + gauche(Cs(Cs(CsCsR)Cs(CsRR)RR)) + other(R) + group(Cs-CsCsHH) + gauche(Cs(Cs(CsCsR)CsRR)) + other(R) + group(Cs-CsCsHH) + gauche(Cs(Cs(CsRR)CsRR)) + other(R) + group(Cs-CsHHH) + gauche(Cs(Cs(CsCsR)RRR)) + other(R) + group(Cs-CsHHH) + gauche(Cs(Cs(CsRR)RRR)) + other(R) + group(Cs- CsHHH) + gauche(Cs(Cs(CsRR)RRR)) + other(R) + radical(RCCJC) + radical(Isobutyl) + radical(Cs_S)

C7H13(274)

[CH2]C([CH]C)C[CH]C

97.18

275.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
97.21	110.06	36.50	53.35	79.75	93.87
Thermo group additivity estimation: group(Cs-CsCsCsH) + gauche(Cs(Cs(CsCsR)Cs(CsRR)CsR)) + other(R) + group(Cs-CsCsCsH) + gauche(Cs(Cs(CsCsR)CsCsR)) + other(R) + group(Cs-CsCsHH) + gauche(Cs(Cs(CsCsR)CsRR)) + other(R) + group(Cs-CsHHH) + gauche(Cs(Cs(CsCsR)RRR)) + other(R) + group(Cs-CsHHH) + gauche(Cs(Cs(CsCsR)RRR)) + other(R) + group(Cs-CsHHH) + gauche(Cs(Cs(CsCsR)RRR)) + other(R) + group(Cs- CsHHH) + gauche(Cs(Cs(CsRR)RRR)) + other(R) + radical(Cs_S) + radical(Isobutyl) + radical(Isobutyl)

C7H13(275)

[CH2]C(C)C([CH2])[CH]C

97.18

276.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
33.56	94.81	31.76	51.50	80.69	94.30
Thermo group additivity estimation: group(Cs-CsCsCsH) + other(R) + group(Cs- CsCsCsH) + other(R) + group(Cs-CsCsHH) + other(R) + group(Cs-CsCsHH) + other(R) + group(Cs-CsCsHH) + other(R) + group(Cs-CsHHH) + other(R) + group(Cs-CsHHH) + other(R) + ring(Cyclobutane) + radical(Cs_S)

C7H13(276)

C[CH]C1CC(C)C1

97.18

277.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
33.56	94.81	31.76	51.50	80.69	94.30
Thermo group additivity estimation: group(Cs-CsCsCsH) + other(R) + group(Cs- CsCsCsH) + other(R) + group(Cs-CsCsHH) + other(R) + group(Cs-CsCsHH) + other(R) + group(Cs-CsCsHH) + other(R) + group(Cs-CsHHH) + other(R) + group(Cs-CsHHH) + other(R) + ring(Cyclobutane) + radical(Cs_S)

C7H13(277)

C[CH]C1CCC1C

97.18

278.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
28.92	102.07	35.86	53.30	80.00	93.55
Thermo group additivity estimation: group(Cs-CsCsCsH) + gauche(Cs(CsCsCsR)) + other(R) + group(Cs-(Cds-Cds)CsHH) + gauche(Cs(Cs(CsCsR)RRR)) + other(R) + group (Cs-CsHHH) + gauche(Cs(Cs(CsCsR)RRR)) + other(R) + group(Cs-CsHHH) + gauche(Cs(Cs(CsCsR)RRR)) + other(R) + group(Cs-(Cds-Cds)HHH) + gauche(Cs(RRRR)) + other(R) + group(Cds-CdsCsH) + gauche(CsOsCdSs) + other(R) + group(Cds-CdsCsH) + gauche(CsOsCdSs) + other(R) + radical(Isobutyl)

C7H13(278)

[CH2]C(C)CC=CC

97.18

279.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
28.51	106.16	35.06	51.75	79.14	92.58
Thermo group additivity estimation: group(Cs-CsCsHH) + gauche(Cs(Cs(CsRR)CsRR)) + other(R) + group(Cs-CsCsHH) + gauche(Cs(Cs(CsRR)CsRR)) + other(R) + group(Cs -(Cds-Cds)CsHH) + gauche(Cs(Cs(CsRR)RRR)) + other(R) + group(Cs-CsHHH) + gauche(Cs(Cs(CsRR)RRR)) + other(R) + group(Cs-(Cds-Cds)HHH) + gauche(Cs(RRRR)) + other(R) + group(Cds-CdsCsH) + gauche(CsOsCdSs) + other(R) + group(Cds-CdsCsH) + gauche(CsOsCdSs) + other(R) + radical(RCCJC)

C7H13(279)

C[CH]CCC=CC

97.18

280.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
96.00	113.86	35.35	51.82	78.90	92.02
Thermo group additivity estimation: group(Cs-CsCsCsH) + gauche(Cs(Cs(CsRR)Cs(CsRR)CsR)) + other(R) + group(Cs-CsCsHH) + gauche(Cs(Cs(CsCsR)Cs(CsRR)RR)) + other(R) + group(Cs-CsCsHH) + gauche(Cs(Cs(CsCsR)CsRR)) + other(R) + group(Cs-CsCsHH) + gauche(Cs(Cs(CsRR)CsRR)) + other(R) + group(Cs-CsHHH) + gauche(Cs(Cs(CsCsR)RRR)) + other(R) + group(Cs-CsHHH) + gauche(Cs(Cs(CsRR)RRR)) + other(R) + group(Cs- CsHHH) + gauche(Cs(Cs(CsRR)RRR)) + other(R) + radical(RCCJ) + radical(Cs_S) + radical(RCCJC)

C7H13(280)

[CH2][CH]C(C)C[CH]C

97.18

281.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
97.21	109.76	36.33	53.31	79.84	93.06
Thermo group additivity estimation: group(Cs-CsCsCsH) + gauche(Cs(Cs(CsCsR)Cs(CsRR)CsR)) + other(R) + group(Cs-CsCsCsH) + gauche(Cs(Cs(CsCsR)CsCsR)) + other(R) + group(Cs-CsCsHH) + gauche(Cs(Cs(CsCsR)CsRR)) + other(R) + group(Cs-CsHHH) + gauche(Cs(Cs(CsCsR)RRR)) + other(R) + group(Cs-CsHHH) + gauche(Cs(Cs(CsCsR)RRR)) + other(R) + group(Cs-CsHHH) + gauche(Cs(Cs(CsCsR)RRR)) + other(R) + group(Cs- CsHHH) + gauche(Cs(Cs(CsRR)RRR)) + other(R) + radical(RCCJ) + radical(Isobutyl) + radical(Cs_S)

C7H13(281)

[CH2][CH]C(C)C([CH2])C

97.18

282.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
33.97	91.41	32.44	52.68	81.22	96.00
Thermo group additivity estimation: group(Cs-CsCsCsH) + other(R) + group(Cs- CsCsCsH) + other(R) + group(Cs-CsCsCsH) + other(R) + group(Cs-CsCsHH) + other(R) + group(Cs-CsHHH) + other(R) + group(Cs-CsHHH) + other(R) + group(Cs-CsHHH) + other(R) + ring(Cyclobutane) + radical(Isobutyl)

C7H13(282)

[CH2]C1C(C)CC1C

97.18

283.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
33.97	91.41	32.44	52.68	81.22	96.00
Thermo group additivity estimation: group(Cs-CsCsCsH) + other(R) + group(Cs- CsCsCsH) + other(R) + group(Cs-CsCsCsH) + other(R) + group(Cs-CsCsHH) + other(R) + group(Cs-CsHHH) + other(R) + group(Cs-CsHHH) + other(R) + group(Cs-CsHHH) + other(R) + ring(Cyclobutane) + radical(Isobutyl)

C7H13(283)

[CH2]C1CC(C)C1C

97.18

284.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
52.57	103.02	30.85	45.01	69.79	82.81
Thermo group additivity estimation: group(Cs-CsCsHH) + gauche(Cs(Cs(CsRR)Cs(CsRR)RR)) + other(R) + group(Cs-CsCsHH) + gauche(Cs(Cs(CsRR)Cs(CsRR)RR)) + other(R) + group(Cs-CsCsHH) + gauche(Cs(Cs(CsRR)CsRR)) + other(R) + group(Cs-CsCsHH) + gauche(Cs(Cs(CsRR)CsRR)) + other(R) + group(Cs-CsHHH) + gauche(Cs(Cs(CsRR)RRR)) + other(R) + group(Cs-CsHHH) + gauche(Cs(Cs(CsRR)RRR)) + other(R) + radical(RCCJC) + radical(RCCJC)

C6H12(284)

C[CH]CC[CH]C

84.16

285.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
53.78	100.30	31.78	46.47	70.80	83.81
Thermo group additivity estimation: group(Cs-CsCsCsH) + gauche(Cs(Cs(CsRR)CsCsR)) + other(R) + group(Cs-CsCsHH) + gauche(Cs(Cs(CsCsR)Cs(CsRR)RR)) + other(R) + group(Cs-CsCsHH) + gauche(Cs(Cs(CsRR)CsRR)) + other(R) + group(Cs-CsHHH) + gauche(Cs(Cs(CsCsR)RRR)) + other(R) + group(Cs-CsHHH) + gauche(Cs(Cs(CsCsR)RRR)) + other(R) + group(Cs- CsHHH) + gauche(Cs(Cs(CsRR)RRR)) + other(R) + radical(RCCJC) + radical(Isobutyl)

C6H12(285)

[CH2]C(C)C[CH]C

84.16

286.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
54.99	94.82	32.55	48.11	71.47	84.95
Thermo group additivity estimation: group(Cs-CsCsCsH) + gauche(Cs(Cs(CsCsR)CsCsR)) + other(R) + group(Cs-CsCsCsH) + gauche(Cs(Cs(CsCsR)CsCsR)) + other(R) + group(Cs-CsHHH) + gauche(Cs(Cs(CsCsR)RRR)) + other(R) + group(Cs-CsHHH) + gauche(Cs(Cs(CsCsR)RRR)) + other(R) + group(Cs-CsHHH) + gauche(Cs(Cs(CsCsR)RRR)) + other(R) + group(Cs- CsHHH) + gauche(Cs(Cs(CsCsR)RRR)) + other(R) + radical(Isobutyl) + radical(Isobutyl)

C6H12(286)

[CH2]C(C)C([CH2])C

84.16

287.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
-7.86	79.58	27.83	46.21	72.54	85.33
Thermo group additivity estimation: group(Cs-CsCsCsH) + other(R) + group(Cs- CsCsCsH) + other(R) + group(Cs-CsCsHH) + other(R) + group(Cs-CsCsHH) + other(R) + group(Cs-CsHHH) + other(R) + group(Cs-CsHHH) + other(R) + ring(Cyclobutane)

C6H12(287)

CC1CC(C)C1

84.16

288.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
-7.86	79.58	27.83	46.21	72.54	85.33
Thermo group additivity estimation: group(Cs-CsCsCsH) + other(R) + group(Cs- CsCsCsH) + other(R) + group(Cs-CsCsHH) + other(R) + group(Cs-CsCsHH) + other(R) + group(Cs-CsHHH) + other(R) + group(Cs-CsHHH) + other(R) + ring(Cyclobutane)

C6H12(288)

CC1CCC1C

84.16

289.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
-32.50	70.43	23.06	35.25	54.22	63.87
Thermo group additivity estimation: group(Cs-CsCsCsH) + gauche(Cs(CsCsCsR)) + other(R) + group(Cs-CsHHH) + gauche(Cs(Cs(CsCsR)RRR)) + other(R) + group(Cs- CsHHH) + gauche(Cs(Cs(CsCsR)RRR)) + other(R) + group(Cs-CsHHH) + gauche(Cs(Cs(CsCsR)RRR)) + other(R)

C4H10(289)

CC(C)C

58.12

290.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
-36.63	82.03	28.53	43.49	66.61	78.09
Thermo group additivity estimation: group(Cs-CsCsCsH) + gauche(Cs(Cs(CsRR)CsCsR)) + other(R) + group(Cs-CsCsHH) + gauche(Cs(Cs(CsCsR)CsRR)) + other(R) + group(Cs-CsHHH) + gauche(Cs(Cs(CsCsR)RRR)) + other(R) + group(Cs-CsHHH) + gauche(Cs(Cs(CsCsR)RRR)) + other(R) + group(Cs-CsHHH) + gauche(Cs(Cs(CsRR)RRR)) + other(R)

C5H12(290)

CCC(C)C

72.15

291.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
12.37	85.45	27.76	41.59	62.92	73.42
Thermo group additivity estimation: group(Cs-CsCsCsH) + gauche(Cs(Cs(CsRR)CsCsR)) + other(R) + group(Cs-CsCsHH) + gauche(Cs(Cs(CsCsR)CsRR)) + other(R) + group(Cs-CsHHH) + gauche(Cs(Cs(CsCsR)RRR)) + other(R) + group(Cs-CsHHH) + gauche(Cs(Cs(CsCsR)RRR)) + other(R) + group(Cs-CsHHH) + gauche(Cs(Cs(CsRR)RRR)) + other(R) + radical(RCCJ)

C5H11(291)

[CH2]CC(C)C

71.14

292.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
-41.56	91.45	34.00	51.72	79.03	92.29
Thermo group additivity estimation: group(Cs-CsCsCsH) + gauche(Cs(Cs(CsRR)CsCsR)) + other(R) + group(Cs-CsCsHH) + gauche(Cs(Cs(CsCsR)Cs(CsRR)RR)) + other(R) + group(Cs-CsCsHH) + gauche(Cs(Cs(CsRR)CsRR)) + other(R) + group(Cs-CsHHH) + gauche(Cs(Cs(CsCsR)RRR)) + other(R) + group(Cs-CsHHH) + gauche(Cs(Cs(CsCsR)RRR)) + other(R) + group(Cs- CsHHH) + gauche(Cs(Cs(CsRR)RRR)) + other(R)

C6H14(292)

CCCC(C)C

86.18

293.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
52.07	81.73	25.56	37.93	55.81	64.69
Thermo group additivity estimation: group(Cs-(Cds-Cds)CsCsH) + gauche(Cs(CsCsRR)) + other(R) + group(Cs-CsHHH) + gauche(Cs(Cs(CsRR)RRR)) + other(R) + group(Cs-CsHHH) + gauche(Cs(Cs(CsRR)RRR)) + other(R) + group(Cds- CdsCsH) + gauche(CsOsCdSs) + other(R) + group(Cds-CdsHH) + gauche(CsOsCdSs) + other(R) + radical(Cds_P)

C5H9(293)

[CH]=CC(C)C

69.12

294.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
-14.90	88.93	30.97	46.96	71.34	83.17
Thermo group additivity estimation: group(Cs-(Cds-Cds)CsCsH) + gauche(Cs(CsCsRR)) + other(R) + group(Cs-CsHHH) + gauche(Cs(Cs(CsRR)RRR)) + other(R) + group(Cs-CsHHH) + gauche(Cs(Cs(CsRR)RRR)) + other(R) + group(Cs-(Cds- Cds)HHH) + gauche(Cs(RRRR)) + other(R) + group(Cds-CdsCsH) + gauche(CsOsCdSs) + other(R) + group(Cds-CdsCsH) + gauche(CsOsCdSs) + other(R)

C6H12(294)

CC=CC(C)C

84.16

295.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
50.86	105.32	37.84	56.27	84.01	98.30
Thermo group additivity estimation: group(Cs-CsCsCsH) + gauche(Cs(Cs(CsCsR)Cs(CsRR)CsR)) + other(R) + group(Cs-CsCsCsH) + gauche(Cs(Cs(CsCsR)CsCsR)) + other(R) + group(Cs-CsCsHH) + gauche(Cs(Cs(CsCsR)CsRR)) + other(R) + group(Cs-CsHHH) + gauche(Cs(Cs(CsCsR)RRR)) + other(R) + group(Cs-CsHHH) + gauche(Cs(Cs(CsCsR)RRR)) + other(R) + group(Cs-CsHHH) + gauche(Cs(Cs(CsCsR)RRR)) + other(R) + group(Cs- CsHHH) + gauche(Cs(Cs(CsRR)RRR)) + other(R) + radical(Isobutyl) + radical(RCCJ)

C7H14(295)

[CH2]CC([CH2])C(C)C

98.19

296.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
48.85	109.19	36.79	54.31	82.94	96.97
Thermo group additivity estimation: group(Cs-CsCsCsH) + gauche(Cs(Cs(CsRR)CsCsR)) + other(R) + group(Cs-CsCsHH) + gauche(Cs(Cs(CsCsR)Cs(CsRR)RR)) + other(R) + group(Cs-CsCsHH) + gauche(Cs(Cs(CsRR)Cs(CsRR)RR)) + other(R) + group(Cs-CsCsHH) + gauche(Cs(Cs(CsRR)CsRR)) + other(R) + group(Cs-CsHHH) + gauche(Cs(Cs(CsCsR)RRR)) + other(R) + group(Cs-CsHHH) + gauche(Cs(Cs(CsCsR)RRR)) + other(R) + group(Cs- CsHHH) + gauche(Cs(Cs(CsRR)RRR)) + other(R) + radical(RCCJCC) + radical(RCCJ)

C7H14(296)

[CH2]C[CH]CC(C)C

98.19

297.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
-16.34	99.18	36.69	55.69	84.11	97.63
Thermo group additivity estimation: group(Cs-CsCsCsH) + gauche(Cs(Cs(CsRR)CsCsR)) + other(R) + group(Cs-CsCsHH) + gauche(Cs(Cs(CsCsR)CsRR)) + other(R) + group(Cs-(Cds-Cds)CsHH) + gauche(Cs(Cs(CsRR)RRR)) + other(R) + group(Cs-CsHHH) + gauche(Cs(Cs(CsCsR)RRR)) + other(R) + group(Cs-CsHHH) + gauche(Cs(Cs(CsCsR)RRR)) + other(R) + group(Cds- CdsCsH) + gauche(CsOsCdSs) + other(R) + group(Cds-CdsHH) + gauche(CsOsCdSs) + other(R)

C7H14(297)

C=CCCC(C)C

98.19

298.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
-11.46	92.58	34.65	55.13	84.25	98.46
Thermo group additivity estimation: group(Cs-CsCsCsH) + other(R) + group(Cs- CsCsCsH) + other(R) + group(Cs-CsCsHH) + other(R) + group(Cs-CsCsHH) + other(R) + group(Cs-CsCsHH) + other(R) + group(Cs-CsHHH) + other(R) + group(Cs-CsHHH) + other(R) + ring(Cyclopropane)

C7H14(298)

CC(C)CC1CC1

98.19

299.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
30.67	100.22	35.83	53.96	80.33	94.11
Thermo group additivity estimation: group(Cs-CsCsCsH) + gauche(Cs(Cs(CsRR)CsCsR)) + other(R) + group(Cs-(Cds-Cds)CsCsH) + gauche(Cs(Cs(CsCsR)CsRR)) + other(R) + group(Cs-CsHHH) + gauche(Cs(Cs(CsCsR)RRR)) + other(R) + group(Cs-CsHHH) + gauche(Cs(Cs(CsCsR)RRR)) + other(R) + group(Cs-CsHHH) + gauche(Cs(Cs(CsRR)RRR)) + other(R) + group(Cds- CdsCsH) + gauche(CsOsCdSs) + other(R) + group(Cds-CdsHH) + gauche(CsOsCdSs) + other(R) + radical(Isobutyl)

C7H13(299)

[CH2]C(C=C)C(C)C

97.18

300.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
16.02	96.60	35.85	54.36	81.17	93.94
Thermo group additivity estimation: group(Cs-CsCsCsH) + gauche(Cs(CsCsCsR)) + other(R) + group(Cs-(Cds-Cds)CsHH) + gauche(Cs(Cs(CsCsR)RRR)) + other(R) + group (Cs-CsHHH) + gauche(Cs(Cs(CsCsR)RRR)) + other(R) + group(Cs-CsHHH) + gauche(Cs(Cs(CsCsR)RRR)) + other(R) + group(Cs-(Cds-Cds)HHH) + gauche(Cs(RRRR)) + other(R) + group(Cds-CdsCsH) + gauche(CsOsCdSs) + other(R) + group(Cds-CdsCsH) + gauche(CsOsCdSs) + other(R) + radical(Allyl_P)

C7H13(300)

C=C[CH]CC(C)C

97.18

301.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
48.21	106.34	37.11	55.19	83.58	97.68
Thermo group additivity estimation: group(Cs-CsCsCsH) + gauche(Cs(Cs(CsCsR)Cs(CsRR)CsR)) + other(R) + group(Cs-CsCsCsH) + gauche(Cs(Cs(CsCsR)CsCsR)) + other(R) + group(Cs-CsCsHH) + gauche(Cs(Cs(CsCsR)CsRR)) + other(R) + group(Cs-CsHHH) + gauche(Cs(Cs(CsCsR)RRR)) + other(R) + group(Cs-CsHHH) + gauche(Cs(Cs(CsCsR)RRR)) + other(R) + group(Cs-CsHHH) + gauche(Cs(Cs(CsCsR)RRR)) + other(R) + group(Cs- CsHHH) + gauche(Cs(Cs(CsRR)RRR)) + other(R) + radical(Cs_S) + radical(Isobutyl)

C7H14(301)

[CH2]C([CH]C)C(C)C

98.19

302.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
46.20	110.90	35.84	52.89	82.04	96.99
Thermo group additivity estimation: group(Cs-CsCsCsH) + gauche(Cs(Cs(CsRR)CsCsR)) + other(R) + group(Cs-CsCsHH) + gauche(Cs(Cs(CsCsR)Cs(CsRR)RR)) + other(R) + group(Cs-CsCsHH) + gauche(Cs(Cs(CsRR)Cs(CsRR)RR)) + other(R) + group(Cs-CsCsHH) + gauche(Cs(Cs(CsRR)CsRR)) + other(R) + group(Cs-CsHHH) + gauche(Cs(Cs(CsCsR)RRR)) + other(R) + group(Cs-CsHHH) + gauche(Cs(Cs(CsCsR)RRR)) + other(R) + group(Cs- CsHHH) + gauche(Cs(Cs(CsRR)RRR)) + other(R) + radical(RCCJCC) + radical(RCCJC)

C7H14(302)

C[CH][CH]CC(C)C

98.19

303.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
-18.33	96.50	36.41	55.80	84.14	97.92
Thermo group additivity estimation: group(Cs-CsCsCsH) + gauche(Cs(Cs(CsRR)CsCsR)) + other(R) + group(Cs-(Cds-Cds)CsCsH) + gauche(Cs(Cs(CsCsR)CsRR)) + other(R) + group(Cs-CsHHH) + gauche(Cs(Cs(CsCsR)RRR)) + other(R) + group(Cs-CsHHH) + gauche(Cs(Cs(CsCsR)RRR)) + other(R) + group(Cs-CsHHH) + gauche(Cs(Cs(CsRR)RRR)) + other(R) + group(Cds- CdsCsH) + gauche(CsOsCdSs) + other(R) + group(Cds-CdsHH) + gauche(CsOsCdSs) + other(R)

C7H14(303)

C=CC(C)C(C)C

98.19

304.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
48.21	106.04	36.92	55.15	83.67	96.84
Thermo group additivity estimation: group(Cs-CsCsCsH) + gauche(Cs(Cs(CsCsR)Cs(CsRR)CsR)) + other(R) + group(Cs-CsCsCsH) + gauche(Cs(Cs(CsCsR)CsCsR)) + other(R) + group(Cs-CsCsHH) + gauche(Cs(Cs(CsCsR)CsRR)) + other(R) + group(Cs-CsHHH) + gauche(Cs(Cs(CsCsR)RRR)) + other(R) + group(Cs-CsHHH) + gauche(Cs(Cs(CsCsR)RRR)) + other(R) + group(Cs-CsHHH) + gauche(Cs(Cs(CsCsR)RRR)) + other(R) + group(Cs- CsHHH) + gauche(Cs(Cs(CsRR)RRR)) + other(R) + radical(Cs_S) + radical(RCCJ)

C7H14(304)

[CH2][CH]C(C)C(C)C

98.19

305.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
-20.08	98.35	36.44	55.15	83.81	97.36
Thermo group additivity estimation: group(Cs-CsCsCsH) + gauche(Cs(CsCsCsR)) + other(R) + group(Cs-(Cds-Cds)CsHH) + gauche(Cs(Cs(CsCsR)RRR)) + other(R) + group (Cs-CsHHH) + gauche(Cs(Cs(CsCsR)RRR)) + other(R) + group(Cs-CsHHH) + gauche(Cs(Cs(CsCsR)RRR)) + other(R) + group(Cs-(Cds-Cds)HHH) + gauche(Cs(RRRR)) + other(R) + group(Cds-CdsCsH) + gauche(CsOsCdSs) + other(R) + group(Cds-CdsCsH) + gauche(CsOsCdSs) + other(R)

C7H14(305)

CC=CCC(C)C

98.19

306.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
6.00	92.48	33.14	49.95	75.28	88.76
Thermo group additivity estimation: group(Cs-CsCsCsH) + gauche(Cs(Cs(CsCsR)CsCsR)) + other(R) + group(Cs-CsCsCsH) + gauche(Cs(Cs(CsCsR)CsCsR)) + other(R) + group(Cs-CsHHH) + gauche(Cs(Cs(CsCsR)RRR)) + other(R) + group(Cs-CsHHH) + gauche(Cs(Cs(CsCsR)RRR)) + other(R) + group(Cs-CsHHH) + gauche(Cs(Cs(CsCsR)RRR)) + other(R) + group(Cs- CsHHH) + gauche(Cs(Cs(CsCsR)RRR)) + other(R) + radical(Isobutyl)

C6H13(306)

[CH2]C(C)C(C)C

85.17

307.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
4.79	96.58	32.41	48.29	74.65	87.60
Thermo group additivity estimation: group(Cs-CsCsCsH) + gauche(Cs(Cs(CsRR)CsCsR)) + other(R) + group(Cs-CsCsHH) + gauche(Cs(Cs(CsCsR)Cs(CsRR)RR)) + other(R) + group(Cs-CsCsHH) + gauche(Cs(Cs(CsRR)CsRR)) + other(R) + group(Cs-CsHHH) + gauche(Cs(Cs(CsCsR)RRR)) + other(R) + group(Cs-CsHHH) + gauche(Cs(Cs(CsCsR)RRR)) + other(R) + group(Cs- CsHHH) + gauche(Cs(Cs(CsRR)RRR)) + other(R) + radical(RCCJC)

C6H13(307)

C[CH]CC(C)C

85.17

308.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
-43.00	87.39	33.72	51.79	79.09	92.57
Thermo group additivity estimation: group(Cs-CsCsCsH) + gauche(Cs(Cs(CsCsR)CsCsR)) + other(R) + group(Cs-CsCsCsH) + gauche(Cs(Cs(CsCsR)CsCsR)) + other(R) + group(Cs-CsHHH) + gauche(Cs(Cs(CsCsR)RRR)) + other(R) + group(Cs-CsHHH) + gauche(Cs(Cs(CsCsR)RRR)) + other(R) + group(Cs-CsHHH) + gauche(Cs(Cs(CsCsR)RRR)) + other(R) + group(Cs- CsHHH) + gauche(Cs(Cs(CsCsR)RRR)) + other(R)

C6H14(308)

CC(C)C(C)C

86.18

310.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
124.88	61.39	13.97	17.48	23.79	28.80
Thermo group additivity estimation: group(Cs-CtHHH) + gauche(Cs(RRRR)) + other(R) + group(Ct-CtCs) + other(R) + group(Ct-CtH) + other(R) + radical(Acetyl)

C3H3(310)

[C]#CC

39.06

311.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
55.30	72.75	21.37	29.85	43.47	50.10
Thermo group additivity estimation: group(Cs-(Cds-Cds)HHH) + gauche(Cs(RRRR)) + other(R) + group(Cs-(Cds-Cds)HHH) + gauche(Cs(RRRR)) + other(R) + group(Cds- CdsCsCs) + gauche(Cd(CsCs)) + other(R) + group(Cds-CdsHH) + gauche(CsOsCdSs) + other(R) + radical(Cds_P)

C4H7(311)

[CH]=C(C)C

55.10

312.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
50.54	82.55	26.47	38.14	55.91	64.45
Thermo group additivity estimation: group(Cs-(Cds-Cds)CsHH) + gauche(Cs(CsRRR)) + other(R) + group(Cs-CsHHH) + gauche(Cs(CsRRR)) + other(R) + group(Cs-(Cds- Cds)HHH) + gauche(Cs(RRRR)) + other(R) + group(Cds-CdsCsCs) + gauche(Cd(Cs(CsRR)Cs)) + other(R) + group(Cds-CdsHH) + gauche(CsOsCdSs) + other(R) + radical(Cds_P)

C5H9(312)

[CH]=C(C)CC

69.12

313.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
48.92	84.00	25.44	36.71	55.14	63.88
Thermo group additivity estimation: group(Cs-(Cds-Cds)CsHH) + gauche(Cs(CsRRR)) + other(R) + group(Cs-CsHHH) + gauche(Cs(CsRRR)) + other(R) + group(Cs-(Cds- Cds)HHH) + gauche(Cs(RRRR)) + other(R) + group(Cds-CdsCsH) + gauche(CsOsCdSs) + other(R) + group(Cds-CdsCsH) + gauche(CsOsCdSs) + other(R) + radical(Cds_S)

C5H9(313)

C[C]=CCC

69.12

314.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
97.91	87.42	24.63	34.85	51.35	59.31
Thermo group additivity estimation: group(Cs-(Cds-Cds)CsHH) + gauche(Cs(CsRRR)) + other(R) + group(Cs-CsHHH) + gauche(Cs(CsRRR)) + other(R) + group(Cs-(Cds- Cds)HHH) + gauche(Cs(RRRR)) + other(R) + group(Cds-CdsCsH) + gauche(CsOsCdSs) + other(R) + group(Cds-CdsCsH) + gauche(CsOsCdSs) + other(R) + radical(RCCJ) + radical(Cds_S)

C5H8(314)

[CH2]CC=[C]C

68.12

315.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
99.53	85.97	25.72	36.24	52.21	59.81
Thermo group additivity estimation: group(Cs-(Cds-Cds)CsHH) + gauche(Cs(CsRRR)) + other(R) + group(Cs-CsHHH) + gauche(Cs(CsRRR)) + other(R) + group(Cs-(Cds- Cds)HHH) + gauche(Cs(RRRR)) + other(R) + group(Cds-CdsCsCs) + gauche(Cd(Cs(CsRR)Cs)) + other(R) + group(Cds-CdsHH) + gauche(CsOsCdSs) + other(R) + radical(Cds_P) + radical(RCCJ)

C5H8(315)

[CH]=C(C)C[CH2]

68.12

316.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
45.61	91.97	31.98	46.36	68.33	78.71
Thermo group additivity estimation: group(Cs-CsCsHH) + gauche(Cs(CsCsRR)) + other(R) + group(Cs-(Cds-Cds)CsHH) + gauche(Cs(Cs(CsRR)RRR)) + other(R) + group (Cs-CsHHH) + gauche(Cs(Cs(CsRR)RRR)) + other(R) + group(Cs-(Cds-Cds)HHH) + gauche(Cs(RRRR)) + other(R) + group(Cds-CdsCsCs) + gauche(Cd(Cs(CsRR)Cs)) + other(R) + group(Cds-CdsHH) + gauche(CsOsCdSs) + other(R) + radical(Cds_P)

C6H11(316)

[CH]=C(C)CCC

83.15

317.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
43.99	93.42	30.90	44.98	67.46	78.22
Thermo group additivity estimation: group(Cs-CsCsHH) + gauche(Cs(CsCsRR)) + other(R) + group(Cs-(Cds-Cds)CsHH) + gauche(Cs(Cs(CsRR)RRR)) + other(R) + group (Cs-CsHHH) + gauche(Cs(Cs(CsRR)RRR)) + other(R) + group(Cs-(Cds-Cds)HHH) + gauche(Cs(RRRR)) + other(R) + group(Cds-CdsCsH) + gauche(CsOsCdSs) + other(R) + group(Cds-CdsCsH) + gauche(CsOsCdSs) + other(R) + radical(Cds_S)

C6H11(317)

C[C]=CCCC

83.15

318.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
77.08	76.62	25.06	35.61	49.22	56.14
Thermo group additivity estimation: group(Cs-(Cds-Cds)HHH) + gauche(Cs(RRRR)) + other(R) + group(Cds-Cds(Cds-Cds)Cs) + gauche(CsOsCdSs) + other(R) + group(Cds- Cds(Cds-Cds)H) + gauche(CsOsCdSs) + other(R) + group(Cds-CdsHH) + gauche(CsOsCdSs) + other(R) + group(Cds-CdsHH) + gauche(CsOsCdSs) + other(R) + radical(Cds_P)

C5H7(318)

[CH]=C(C)C=C

67.11

319.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
75.11	78.38	24.01	34.18	48.44	55.57
Thermo group additivity estimation: group(Cs-(Cds-Cds)HHH) + gauche(Cs(RRRR)) + other(R) + group(Cds-CdsCsH) + gauche(CsOsCdSs) + other(R) + group(Cds-Cds(Cds- Cds)H) + gauche(CsOsCdSs) + other(R) + group(Cds-Cds(Cds-Cds)H) + gauche(CsOsCdSs) + other(R) + group(Cds-CdsHH) + gauche(CsOsCdSs) + other(R) + radical(Cds_S)

C5H7(319)

C=CC=[C]C

67.11

320.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
134.20	79.77	23.82	32.83	44.99	51.04
Thermo group additivity estimation: group(Cs-(Cds-Cds)HHH) + gauche(Cs(RRRR)) + other(R) + group(Cds-CdsCsH) + gauche(CsOsCdSs) + other(R) + group(Cds-Cds(Cds- Cds)H) + gauche(CsOsCdSs) + other(R) + group(Cds-Cds(Cds-Cds)H) + gauche(CsOsCdSs) + other(R) + group(Cds-CdsHH) + gauche(CsOsCdSs) + other(R) + radical(Cds_P) + radical(Cds_S)

C5H6(320)

[CH]=CC=[C]C

66.10

321.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
136.17	78.01	24.87	34.27	45.76	51.62
Thermo group additivity estimation: group(Cs-(Cds-Cds)HHH) + gauche(Cs(RRRR)) + other(R) + group(Cds-Cds(Cds-Cds)Cs) + gauche(CsOsCdSs) + other(R) + group(Cds- Cds(Cds-Cds)H) + gauche(CsOsCdSs) + other(R) + group(Cds-CdsHH) + gauche(CsOsCdSs) + other(R) + group(Cds-CdsHH) + gauche(CsOsCdSs) + other(R) + radical(Cds_P) + radical(Cds_P)

C5H6(321)

[CH]=CC(=[CH])C

66.10

322.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
69.21	85.20	30.28	43.30	61.30	70.09
Thermo group additivity estimation: group(Cs-(Cds-Cds)HHH) + gauche(Cs(RRRR)) + other(R) + group(Cs-(Cds-Cds)HHH) + gauche(Cs(RRRR)) + other(R) + group(Cds-Cds (Cds-Cds)Cs) + gauche(CsOsCdSs) + other(R) + group(Cds-CdsCsH) + gauche(CsOsCdSs) + other(R) + group(Cds-Cds(Cds-Cds)H) + gauche(CsOsCdSs) + other(R) + group(Cds-CdsHH) + gauche(CsOsCdSs) + other(R) + radical(Cds_P)

C6H9(322)

[CH]=C(C)C=CC

81.14

323.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
67.24	86.96	29.28	41.84	60.60	69.52
Thermo group additivity estimation: group(Cs-(Cds-Cds)HHH) + gauche(Cs(RRRR)) + other(R) + group(Cs-(Cds-Cds)HHH) + gauche(Cs(RRRR)) + other(R) + group(Cds- CdsCsH) + gauche(CsOsCdSs) + other(R) + group(Cds-CdsCsH) + gauche(CsOsCdSs) + other(R) + group(Cds-Cds(Cds-Cds)H) + gauche(CsOsCdSs) + other(R) + group(Cds- Cds(Cds-Cds)H) + gauche(CsOsCdSs) + other(R) + radical(Cds_S)

C6H9(323)

C[C]=CC=CC

81.14

324.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
70.83	99.71	34.68	50.32	73.43	84.02
Thermo group additivity estimation: group(Cs-(Cds-Cds)CsHH) + gauche(Cs(CsRRR)) + other(R) + group(Cs-(Cds-Cds)CsHH) + gauche(Cs(CsRRR)) + other(R) + group(Cs -(Cds-Cds)HHH) + gauche(Cs(RRRR)) + other(R) + group(Cds-CdsCsCs) + gauche(Cd(Cs(CsRR)Cs)) + other(R) + group(Cds-CdsCsH) + gauche(CsOsCdSs) + other(R) + group(Cds-CdsHH) + gauche(CsOsCdSs) + other(R) + group(Cds-CdsHH) + gauche(CsOsCdSs) + other(R) + radical(Cds_P)

C7H11(324)

[CH]=C(C)CCC=C

95.16

325.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
69.21	101.16	33.59	48.94	72.58	83.50
Thermo group additivity estimation: group(Cs-(Cds-Cds)CsHH) + gauche(Cs(CsRRR)) + other(R) + group(Cs-(Cds-Cds)CsHH) + gauche(Cs(CsRRR)) + other(R) + group(Cs -(Cds-Cds)HHH) + gauche(Cs(RRRR)) + other(R) + group(Cds-CdsCsH) + gauche(CsOsCdSs) + other(R) + group(Cds-CdsCsH) + gauche(CsOsCdSs) + other(R) + group(Cds-CdsCsH) + gauche(CsOsCdSs) + other(R) + group(Cds-CdsHH) + gauche(CsOsCdSs) + other(R) + radical(Cds_S)

C7H11(325)

C=CCCC=[C]C

95.16

326.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
134.40	111.16	33.70	47.59	71.14	82.82
Thermo group additivity estimation: group(Cs-CsCsHH) + gauche(Cs(Cs(CsRR)CsRR)) + other(R) + group(Cs-CsCsHH) + gauche(Cs(Cs(CsRR)CsRR)) + other(R) + group(Cs -(Cds-Cds)CsHH) + gauche(Cs(Cs(CsRR)RRR)) + other(R) + group(Cs-CsHHH) + gauche(Cs(Cs(CsRR)RRR)) + other(R) + group(Cs-(Cds-Cds)HHH) + gauche(Cs(RRRR)) + other(R) + group(Cds-CdsCsH) + gauche(CsOsCdSs) + other(R) + group(Cds-CdsCsH) + gauche(CsOsCdSs) + other(R) + radical(RCCJ) + radical(RCCJCC) + radical(Cds_S)

C7H11(326)

[CH2]C[CH]CC=[C]C

95.16

327.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
136.02	109.71	34.80	49.03	71.94	83.43
Thermo group additivity estimation: group(Cs-CsCsHH) + gauche(Cs(Cs(CsRR)CsRR)) + other(R) + group(Cs-CsCsHH) + gauche(Cs(Cs(CsRR)CsRR)) + other(R) + group(Cs -(Cds-Cds)CsHH) + gauche(Cs(Cs(CsRR)RRR)) + other(R) + group(Cs-CsHHH) + gauche(Cs(Cs(CsRR)RRR)) + other(R) + group(Cs-(Cds-Cds)HHH) + gauche(Cs(RRRR)) + other(R) + group(Cds-CdsCsCs) + gauche(Cd(Cs(CsRR)Cs)) + other(R) + group(Cds- CdsHH) + gauche(CsOsCdSs) + other(R) + radical(RCCJCC) + radical(RCCJ) + radical(Cds_P)

C7H11(327)

[CH]=C(C)C[CH]C[CH2]

95.16

328.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
135.06	107.29	34.66	49.63	72.32	84.15
Thermo group additivity estimation: group(Cs-(Cds-Cds)CsCsH) + gauche(Cs(Cs(CsRR)CsRR)) + other(R) + group(Cs-CsCsHH) + gauche(Cs(Cs(CsRR)CsRR)) + other(R) + group(Cs-CsHHH) + gauche(Cs(Cs(CsRR)RRR)) + other(R) + group(Cs-CsHHH) + gauche(Cs(Cs(CsRR)RRR)) + other(R) + group(Cs -(Cds-Cds)HHH) + gauche(Cs(RRRR)) + other(R) + group(Cds-CdsCsH) + gauche(CsOsCdSs) + other(R) + group(Cds-CdsCsH) + gauche(CsOsCdSs) + other(R) + radical(Cds_S) + radical(Isobutyl) + radical(RCCJ)

C7H11(328)

[CH2]CC([CH2])C=[C]C

95.16

329.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
137.68	105.84	35.74	51.01	73.19	84.70
Thermo group additivity estimation: group(Cs-(Cds-Cds)CsCsH) + gauche(Cs(Cs(CsRR)CsRR)) + other(R) + group(Cs-CsCsHH) + gauche(Cs(Cs(CsRR)CsRR)) + other(R) + group(Cs-CsHHH) + gauche(Cs(Cs(CsRR)RRR)) + other(R) + group(Cs-CsHHH) + gauche(Cs(Cs(CsRR)RRR)) + other(R) + group(Cs -(Cds-Cds)HHH) + gauche(Cs(RRRR)) + other(R) + group(Cds-CdsCsCs) + gauche(Cd(Cs(CsCsR)Cs)) + other(R) + group(Cds-CdsHH) + gauche(CsOsCdSs) + other(R) + radical(Isobutyl) + radical(Cds_P) + radical(RCCJ)

C7H11(329)

[CH]=C(C)C([CH2])C[CH2]

95.16

330.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
76.51	93.11	32.58	49.79	73.49	84.84
Thermo group additivity estimation: group(Cs-CsCsCsH) + other(R) + group(Cs- CsCsHH) + other(R) + group(Cs-CsCsHH) + other(R) + group(Cs-(Cds-Cds)CsHH) + other(R) + group(Cs-(Cds-Cds)HHH) + other(R) + group(Cds-CdsCsCs) + other(R) + group(Cds-CdsHH) + other(R) + ring(Cyclopropane) + radical(Cds_P)

C7H11(330)

[CH]=C(C)CC1CC1

95.16

331.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
74.89	94.56	31.53	48.36	72.72	84.27
Thermo group additivity estimation: group(Cs-CsCsCsH) + other(R) + group(Cs- CsCsHH) + other(R) + group(Cs-CsCsHH) + other(R) + group(Cs-(Cds-Cds)CsHH) + other(R) + group(Cs-(Cds-Cds)HHH) + other(R) + group(Cds-CdsCsH) + other(R) + group(Cds-CdsCsH) + other(R) + ring(Cyclopropane) + radical(Cds_S)

C7H11(331)

C[C]=CCC1CC1

95.16

332.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
102.66	98.59	32.79	47.56	69.67	79.71
Thermo group additivity estimation: group(Cs-(Cds-Cds)(Cds-Cds)HH) + gauche(Cs(RRRR)) + other(R) + group(Cs-(Cds-Cds)HHH) + gauche(Cs(RRRR)) + other(R) + group(Cs-(Cds-Cds)HHH) + gauche(Cs(RRRR)) + other(R) + group(Cds- CdsCsH) + gauche(CsOsCdSs) + other(R) + group(Cds-CdsCsH) + gauche(CsOsCdSs) + other(R) + group(Cds-CdsCsH) + gauche(CsOsCdSs) + other(R) + group(Cds-CdsCsH) + gauche(CsOsCdSs) + other(R) + radical(Cds_S) + radical(Allyl_P)

C7H10(332)

C=C[CH]CC=[C]C

94.15

333.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
104.28	97.14	33.78	49.00	70.42	80.24
Thermo group additivity estimation: group(Cs-(Cds-Cds)(Cds-Cds)HH) + gauche(Cs(RRRR)) + other(R) + group(Cs-(Cds-Cds)HHH) + gauche(Cs(RRRR)) + other(R) + group(Cs-(Cds-Cds)HHH) + gauche(Cs(RRRR)) + other(R) + group(Cds- CdsCsCs) + gauche(Cd(CsCs)) + other(R) + group(Cds-CdsCsH) + gauche(CsOsCdSs) + other(R) + group(Cds-CdsCsH) + gauche(CsOsCdSs) + other(R) + group(Cds-CdsHH) + gauche(CsOsCdSs) + other(R) + radical(Cds_P) + radical(Allyl_P)

C7H10(333)

[CH]=C(C)C[CH]C=C

94.15

334.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
116.42	100.47	34.08	47.69	68.63	79.80
Thermo group additivity estimation: group(Cs-(Cds-Cds)(Cds-Cds)CsH) + gauche(Cs(CsRRR)) + other(R) + group(Cs-CsHHH) + gauche(Cs(CsRRR)) + other(R) + group(Cs-(Cds-Cds)HHH) + gauche(Cs(RRRR)) + other(R) + group(Cds-CdsCsH) + gauche(CsOsCdSs) + other(R) + group(Cds-CdsCsH) + gauche(CsOsCdSs) + other(R) + group(Cds-CdsCsH) + gauche(CsOsCdSs) + other(R) + group(Cds-CdsHH) + gauche(CsOsCdSs) + other(R) + radical(Cds_S) + radical(Isobutyl)

C7H10(334)

[CH2]C(C=C)C=[C]C

94.15

335.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
118.04	99.02	35.13	49.10	69.46	80.35
Thermo group additivity estimation: group(Cs-(Cds-Cds)(Cds-Cds)CsH) + gauche(Cs(CsRRR)) + other(R) + group(Cs-CsHHH) + gauche(Cs(CsRRR)) + other(R) + group(Cs-(Cds-Cds)HHH) + gauche(Cs(RRRR)) + other(R) + group(Cds-CdsCsCs) + gauche(Cd(Cs(CsRR)Cs)) + other(R) + group(Cds-CdsCsH) + gauche(CsOsCdSs) + other(R) + group(Cds-CdsHH) + gauche(CsOsCdSs) + other(R) + group(Cds-CdsHH) + gauche(CsOsCdSs) + other(R) + radical(Cds_P) + radical(Isobutyl)

C7H10(335)

[CH]=C(C)C([CH2])C=C

94.15

336.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
17.85	85.22	28.73	45.83	70.32	81.77
Thermo group additivity estimation: group(Cs-(Cds-Cds)(Cds-Cds)HH) + other(R) + group(Cs-(Cds-Cds)(Cds-Cds)HH) + other(R) + group(Cs-(Cds-Cds)HHH) + other(R) + group(Cds-CdsCsCs) + other(R) + group(Cds-CdsCsH) + other(R) + group(Cds-CdsCsH) + other(R) + group(Cds-CdsCsH) + other(R) + ring(1,4-Cyclohexadiene)

C7H10(336)

CC1=CCC=CC1

94.15

337.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
69.05	95.30	35.68	50.94	73.30	84.12
Thermo group additivity estimation: group(Cs-(Cds-Cds)(Cds-Cds)CsH) + gauche(Cs(CsRRR)) + other(R) + group(Cs-CsHHH) + gauche(Cs(CsRRR)) + other(R) + group(Cs-(Cds-Cds)HHH) + gauche(Cs(RRRR)) + other(R) + group(Cds-CdsCsCs) + gauche(Cd(Cs(CsRR)Cs)) + other(R) + group(Cds-CdsCsH) + gauche(CsOsCdSs) + other(R) + group(Cds-CdsHH) + gauche(CsOsCdSs) + other(R) + group(Cds-CdsHH) + gauche(CsOsCdSs) + other(R) + radical(Cds_P)

C7H11(337)

[CH]=C(C)C(C)C=C

95.16

338.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
67.43	96.75	34.60	49.57	72.43	83.58
Thermo group additivity estimation: group(Cs-(Cds-Cds)(Cds-Cds)CsH) + gauche(Cs(CsRRR)) + other(R) + group(Cs-CsHHH) + gauche(Cs(CsRRR)) + other(R) + group(Cs-(Cds-Cds)HHH) + gauche(Cs(RRRR)) + other(R) + group(Cds-CdsCsH) + gauche(CsOsCdSs) + other(R) + group(Cds-CdsCsH) + gauche(CsOsCdSs) + other(R) + group(Cds-CdsCsH) + gauche(CsOsCdSs) + other(R) + group(Cds-CdsHH) + gauche(CsOsCdSs) + other(R) + radical(Cds_S)

C7H11(338)

C=CC(C)C=[C]C

95.16

339.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
131.75	112.87	32.35	46.25	70.41	82.65
Thermo group additivity estimation: group(Cs-CsCsHH) + gauche(Cs(Cs(CsRR)CsRR)) + other(R) + group(Cs-CsCsHH) + gauche(Cs(Cs(CsRR)CsRR)) + other(R) + group(Cs -(Cds-Cds)CsHH) + gauche(Cs(Cs(CsRR)RRR)) + other(R) + group(Cs-CsHHH) + gauche(Cs(Cs(CsRR)RRR)) + other(R) + group(Cs-(Cds-Cds)HHH) + gauche(Cs(RRRR)) + other(R) + group(Cds-CdsCsH) + gauche(CsOsCdSs) + other(R) + group(Cds-CdsCsH) + gauche(CsOsCdSs) + other(R) + radical(RCCJCC) + radical(Cds_S) + radical(RCCJC)

C7H11(339)

C[C]=CC[CH][CH]C

95.16

340.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
133.37	111.42	33.91	47.48	71.22	83.34
Thermo group additivity estimation: group(Cs-CsCsHH) + gauche(Cs(Cs(CsRR)CsRR)) + other(R) + group(Cs-CsCsHH) + gauche(Cs(Cs(CsRR)CsRR)) + other(R) + group(Cs -(Cds-Cds)CsHH) + gauche(Cs(Cs(CsRR)RRR)) + other(R) + group(Cs-CsHHH) + gauche(Cs(Cs(CsRR)RRR)) + other(R) + group(Cs-(Cds-Cds)HHH) + gauche(Cs(RRRR)) + other(R) + group(Cds-CdsCsCs) + gauche(Cd(Cs(CsRR)Cs)) + other(R) + group(Cds- CdsHH) + gauche(CsOsCdSs) + other(R) + radical(Cds_P) + radical(RCCJCC) + radical(RCCJC)

C7H11(340)

[CH]=C(C)C[CH][CH]C

95.16

341.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
132.41	108.32	33.86	48.63	71.72	83.58
Thermo group additivity estimation: group(Cs-(Cds-Cds)CsCsH) + gauche(Cs(Cs(CsRR)CsRR)) + other(R) + group(Cs-CsCsHH) + gauche(Cs(Cs(CsRR)CsRR)) + other(R) + group(Cs-CsHHH) + gauche(Cs(Cs(CsRR)RRR)) + other(R) + group(Cs-CsHHH) + gauche(Cs(Cs(CsRR)RRR)) + other(R) + group(Cs -(Cds-Cds)HHH) + gauche(Cs(RRRR)) + other(R) + group(Cds-CdsCsH) + gauche(CsOsCdSs) + other(R) + group(Cds-CdsCsH) + gauche(CsOsCdSs) + other(R) + radical(Cs_S) + radical(Isobutyl) + radical(Cds_S)

C7H11(341)

[CH2]C([CH]C)C=[C]C

95.16

342.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
135.03	106.87	34.94	50.01	72.59	84.13
Thermo group additivity estimation: group(Cs-(Cds-Cds)CsCsH) + gauche(Cs(Cs(CsRR)CsRR)) + other(R) + group(Cs-CsCsHH) + gauche(Cs(Cs(CsRR)CsRR)) + other(R) + group(Cs-CsHHH) + gauche(Cs(Cs(CsRR)RRR)) + other(R) + group(Cs-CsHHH) + gauche(Cs(Cs(CsRR)RRR)) + other(R) + group(Cs -(Cds-Cds)HHH) + gauche(Cs(RRRR)) + other(R) + group(Cds-CdsCsCs) + gauche(Cd(Cs(CsCsR)Cs)) + other(R) + group(Cds-CdsHH) + gauche(CsOsCdSs) + other(R) + radical(Cs_S) + radical(Cds_P) + radical(Isobutyl)

C7H11(342)

[CH]=C(C)C([CH2])[CH]C

95.16

343.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
68.19	98.89	34.37	49.82	72.99	83.70
Thermo group additivity estimation: group(Cs-(Cds-Cds)(Cds-Cds)HH) + gauche(Cs(RRRR)) + other(R) + group(Cs-(Cds-Cds)HHH) + gauche(Cs(RRRR)) + other(R) + group(Cs-(Cds-Cds)HHH) + gauche(Cs(RRRR)) + other(R) + group(Cds- CdsCsCs) + gauche(Cd(CsCs)) + other(R) + group(Cds-CdsCsH) + gauche(CsOsCdSs) + other(R) + group(Cds-CdsCsH) + gauche(CsOsCdSs) + other(R) + group(Cds-CdsHH) + gauche(CsOsCdSs) + other(R) + radical(Cds_P)

C7H11(343)

[CH]=C(C)CC=CC

95.16

344.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
66.57	100.34	33.27	48.43	72.14	83.18
Thermo group additivity estimation: group(Cs-(Cds-Cds)(Cds-Cds)HH) + gauche(Cs(RRRR)) + other(R) + group(Cs-(Cds-Cds)HHH) + gauche(Cs(RRRR)) + other(R) + group(Cs-(Cds-Cds)HHH) + gauche(Cs(RRRR)) + other(R) + group(Cds- CdsCsH) + gauche(CsOsCdSs) + other(R) + group(Cds-CdsCsH) + gauche(CsOsCdSs) + other(R) + group(Cds-CdsCsH) + gauche(CsOsCdSs) + other(R) + group(Cds-CdsCsH) + gauche(CsOsCdSs) + other(R) + radical(Cds_S)

C7H11(344)

C[C]=CCC=CC

95.16

345.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
132.41	108.02	33.63	48.57	71.88	82.70
Thermo group additivity estimation: group(Cs-(Cds-Cds)CsCsH) + gauche(Cs(Cs(CsRR)CsRR)) + other(R) + group(Cs-CsCsHH) + gauche(Cs(Cs(CsRR)CsRR)) + other(R) + group(Cs-CsHHH) + gauche(Cs(Cs(CsRR)RRR)) + other(R) + group(Cs-CsHHH) + gauche(Cs(Cs(CsRR)RRR)) + other(R) + group(Cs -(Cds-Cds)HHH) + gauche(Cs(RRRR)) + other(R) + group(Cds-CdsCsH) + gauche(CsOsCdSs) + other(R) + group(Cds-CdsCsH) + gauche(CsOsCdSs) + other(R) + radical(Cs_S) + radical(RCCJ) + radical(Cds_S)

C7H11(345)

[CH2][CH]C(C)C=[C]C

95.16

346.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
135.03	106.57	34.74	49.97	72.70	83.27
Thermo group additivity estimation: group(Cs-(Cds-Cds)CsCsH) + gauche(Cs(Cs(CsRR)CsRR)) + other(R) + group(Cs-CsCsHH) + gauche(Cs(Cs(CsRR)CsRR)) + other(R) + group(Cs-CsHHH) + gauche(Cs(Cs(CsRR)RRR)) + other(R) + group(Cs-CsHHH) + gauche(Cs(Cs(CsRR)RRR)) + other(R) + group(Cs -(Cds-Cds)HHH) + gauche(Cs(RRRR)) + other(R) + group(Cds-CdsCsCs) + gauche(Cd(Cs(CsCsR)Cs)) + other(R) + group(Cds-CdsHH) + gauche(CsOsCdSs) + other(R) + radical(Cs_S) + radical(RCCJ) + radical(Cds_P)

C7H11(346)

[CH]=C(C)C(C)[CH][CH2]

95.16

347.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
90.33	98.55	29.04	41.67	62.90	73.50
Thermo group additivity estimation: group(Cs-CsCsHH) + gauche(Cs(CsCsRR)) + other(R) + group(Cs-(Cds-Cds)CsHH) + gauche(Cs(Cs(CsRR)RRR)) + other(R) + group (Cs-CsHHH) + gauche(Cs(Cs(CsRR)RRR)) + other(R) + group(Cs-(Cds-Cds)HHH) + gauche(Cs(RRRR)) + other(R) + group(Cds-CdsCsH) + gauche(CsOsCdSs) + other(R) + group(Cds-CdsCsH) + gauche(CsOsCdSs) + other(R) + radical(RCCJC) + radical(Cds_S)

C6H10(347)

C[C]=CC[CH]C

82.14

348.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
91.95	97.10	30.21	43.11	63.63	74.04
Thermo group additivity estimation: group(Cs-CsCsHH) + gauche(Cs(CsCsRR)) + other(R) + group(Cs-(Cds-Cds)CsHH) + gauche(Cs(Cs(CsRR)RRR)) + other(R) + group (Cs-CsHHH) + gauche(Cs(Cs(CsRR)RRR)) + other(R) + group(Cs-(Cds-Cds)HHH) + gauche(Cs(RRRR)) + other(R) + group(Cds-CdsCsCs) + gauche(Cd(Cs(CsRR)Cs)) + other(R) + group(Cds-CdsHH) + gauche(CsOsCdSs) + other(R) + radical(RCCJC) + radical(Cds_P)

C6H10(348)

[CH]=C(C)C[CH]C

82.14

349.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
90.99	94.46	30.04	43.19	63.81	74.55
Thermo group additivity estimation: group(Cs-(Cds-Cds)CsCsH) + gauche(Cs(CsCsRR)) + other(R) + group(Cs-CsHHH) + gauche(Cs(Cs(CsRR)RRR)) + other(R) + group(Cs-CsHHH) + gauche(Cs(Cs(CsRR)RRR)) + other(R) + group(Cs-(Cds- Cds)HHH) + gauche(Cs(RRRR)) + other(R) + group(Cds-CdsCsH) + gauche(CsOsCdSs) + other(R) + group(Cds-CdsCsH) + gauche(CsOsCdSs) + other(R) + radical(Isobutyl) + radical(Cds_S)

C6H10(349)

[CH2]C(C)C=[C]C

82.14

350.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
93.61	93.01	31.07	44.64	64.52	75.14
Thermo group additivity estimation: group(Cs-(Cds-Cds)CsCsH) + gauche(Cs(CsCsRR)) + other(R) + group(Cs-CsHHH) + gauche(Cs(Cs(CsRR)RRR)) + other(R) + group(Cs-CsHHH) + gauche(Cs(Cs(CsRR)RRR)) + other(R) + group(Cs-(Cds- Cds)HHH) + gauche(Cs(RRRR)) + other(R) + group(Cds-CdsCsCs) + gauche(Cd(Cs(CsCsR)Cs)) + other(R) + group(Cds-CdsHH) + gauche(CsOsCdSs) + other(R) + radical(Isobutyl) + radical(Cds_P)

C6H10(350)

[CH]=C(C)C([CH2])C

82.14

351.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
44.62	89.29	31.66	46.49	68.34	78.95
Thermo group additivity estimation: group(Cs-(Cds-Cds)CsCsH) + gauche(Cs(CsCsRR)) + other(R) + group(Cs-CsHHH) + gauche(Cs(Cs(CsRR)RRR)) + other(R) + group(Cs-CsHHH) + gauche(Cs(Cs(CsRR)RRR)) + other(R) + group(Cs-(Cds- Cds)HHH) + gauche(Cs(RRRR)) + other(R) + group(Cds-CdsCsCs) + gauche(Cd(Cs(CsCsR)Cs)) + other(R) + group(Cds-CdsHH) + gauche(CsOsCdSs) + other(R) + radical(Cds_P)

C6H11(351)

[CH]=C(C)C(C)C

83.15

352.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
42.00	90.74	30.63	45.04	67.62	78.36
Thermo group additivity estimation: group(Cs-(Cds-Cds)CsCsH) + gauche(Cs(CsCsRR)) + other(R) + group(Cs-CsHHH) + gauche(Cs(Cs(CsRR)RRR)) + other(R) + group(Cs-CsHHH) + gauche(Cs(Cs(CsRR)RRR)) + other(R) + group(Cs-(Cds- Cds)HHH) + gauche(Cs(RRRR)) + other(R) + group(Cds-CdsCsH) + gauche(CsOsCdSs) + other(R) + group(Cds-CdsCsH) + gauche(CsOsCdSs) + other(R) + radical(Cds_S)

C6H11(352)

C[C]=CC(C)C

83.15

353.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
124.13	87.40	28.80	40.07	56.56	64.78
Thermo group additivity estimation: group(Cs-(Cds-Cds)HHH) + gauche(Cs(RRRR)) + other(R) + group(Cs-(Cds-Cds)HHH) + gauche(Cs(RRRR)) + other(R) + group(Cds- CdsCsH) + gauche(CsOsCdSs) + other(R) + group(Cds-CdsCsH) + gauche(CsOsCdSs) + other(R) + group(Cds-Cds(Cds-Cds)H) + gauche(CsOsCdSs) + other(R) + group(Cds- Cds(Cds-Cds)H) + gauche(CsOsCdSs) + other(R) + radical(Cds_S) + radical(Cds_S)

C6H8(353)

C[C]=CC=[C]C

80.13

354.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
126.10	87.01	29.88	41.45	57.43	65.33
Thermo group additivity estimation: group(Cs-(Cds-Cds)HHH) + gauche(Cs(RRRR)) + other(R) + group(Cs-(Cds-Cds)HHH) + gauche(Cs(RRRR)) + other(R) + group(Cds-Cds (Cds-Cds)Cs) + gauche(CsOsCdSs) + other(R) + group(Cds-CdsCsH) + gauche(CsOsCdSs) + other(R) + group(Cds-Cds(Cds-Cds)H) + gauche(CsOsCdSs) + other(R) + group(Cds-CdsHH) + gauche(CsOsCdSs) + other(R) + radical(Cds_S) + radical(Cds_P)

C6H8(354)

[CH]=C(C)C=[C]C

80.13

355.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
128.07	83.88	30.97	42.83	58.30	65.87
Thermo group additivity estimation: group(Cs-(Cds-Cds)HHH) + gauche(Cs(RRRR)) + other(R) + group(Cs-(Cds-Cds)HHH) + gauche(Cs(RRRR)) + other(R) + group(Cds-Cds (Cds-Cds)Cs) + gauche(CsOsCdSs) + other(R) + group(Cds-Cds(Cds-Cds)Cs) + gauche(CsOsCdSs) + other(R) + group(Cds-CdsHH) + gauche(CsOsCdSs) + other(R) + group(Cds-CdsHH) + gauche(CsOsCdSs) + other(R) + radical(Cds_P) + radical(Cds_P)

C6H8(355)

[CH]=C(C)C(=[CH])C

80.13

357.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
97.64	63.86	14.51	19.94	28.01	32.14
Thermo group additivity estimation: group(Cs-(Cds-Cds)HHH) + gauche(Cs(RRRR)) + other(R) + group(Cds-CdsCsH) + gauche(CsOsCdSs) + other(R) + group(Cds-CdsHH) + gauche(CsOsCdSs) + other(R) + radical(Allyl_P) + radical(Cds_S)

C3H4(357)

[CH2][C]=C

40.06

358.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
-3.80	69.99	21.54	31.20	46.91	54.64
Thermo group additivity estimation: group(Cs-(Cds-Cds)HHH) + gauche(Cs(RRRR)) + other(R) + group(Cs-(Cds-Cds)HHH) + gauche(Cs(RRRR)) + other(R) + group(Cds- CdsCsCs) + gauche(Cd(CsCs)) + other(R) + group(Cds-CdsHH) + gauche(CsOsCdSs) + other(R)

C4H8(358)

C=C(C)C

56.11

359.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
-8.56	81.16	26.65	39.49	59.34	68.99
Thermo group additivity estimation: group(Cs-(Cds-Cds)CsHH) + gauche(Cs(CsRRR)) + other(R) + group(Cs-CsHHH) + gauche(Cs(CsRRR)) + other(R) + group(Cs-(Cds- Cds)HHH) + gauche(Cs(RRRR)) + other(R) + group(Cds-CdsCsCs) + gauche(Cd(Cs(CsRR)Cs)) + other(R) + group(Cds-CdsHH) + gauche(CsOsCdSs) + other(R)

C5H10(359)

C=C(C)CC

70.13

360.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
40.44	84.58	25.88	37.59	55.65	64.32
Thermo group additivity estimation: group(Cs-(Cds-Cds)CsHH) + gauche(Cs(CsRRR)) + other(R) + group(Cs-CsHHH) + gauche(Cs(CsRRR)) + other(R) + group(Cs-(Cds- Cds)HHH) + gauche(Cs(RRRR)) + other(R) + group(Cds-CdsCsCs) + gauche(Cd(Cs(CsRR)Cs)) + other(R) + group(Cds-CdsHH) + gauche(CsOsCdSs) + other(R) + radical(RCCJ)

C5H9(360)

[CH2]CC(=C)C

69.12

361.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
-13.49	90.58	32.13	47.71	71.78	83.19
Thermo group additivity estimation: group(Cs-CsCsHH) + gauche(Cs(CsCsRR)) + other(R) + group(Cs-(Cds-Cds)CsHH) + gauche(Cs(Cs(CsRR)RRR)) + other(R) + group (Cs-CsHHH) + gauche(Cs(Cs(CsRR)RRR)) + other(R) + group(Cs-(Cds-Cds)HHH) + gauche(Cs(RRRR)) + other(R) + group(Cds-CdsCsCs) + gauche(Cd(Cs(CsRR)Cs)) + other(R) + group(Cds-CdsHH) + gauche(CsOsCdSs) + other(R)

C6H12(361)

C=C(C)CCC

84.16

362.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
17.98	75.23	25.25	36.95	52.68	60.67
Thermo group additivity estimation: group(Cs-(Cds-Cds)HHH) + gauche(Cs(RRRR)) + other(R) + group(Cds-Cds(Cds-Cds)Cs) + gauche(CsOsCdSs) + other(R) + group(Cds- Cds(Cds-Cds)H) + gauche(CsOsCdSs) + other(R) + group(Cds-CdsHH) + gauche(CsOsCdSs) + other(R) + group(Cds-CdsHH) + gauche(CsOsCdSs) + other(R)

C5H8(362)

C=CC(=C)C

68.12

363.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
77.08	76.62	25.06	35.61	49.22	56.14
Thermo group additivity estimation: group(Cs-(Cds-Cds)HHH) + gauche(Cs(RRRR)) + other(R) + group(Cds-Cds(Cds-Cds)Cs) + gauche(CsOsCdSs) + other(R) + group(Cds- Cds(Cds-Cds)H) + gauche(CsOsCdSs) + other(R) + group(Cds-CdsHH) + gauche(CsOsCdSs) + other(R) + group(Cds-CdsHH) + gauche(CsOsCdSs) + other(R) + radical(Cds_P)

C5H7(363)

[CH]=CC(=C)C

67.11

364.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
10.11	83.81	30.46	44.65	64.74	74.62
Thermo group additivity estimation: group(Cs-(Cds-Cds)HHH) + gauche(Cs(RRRR)) + other(R) + group(Cs-(Cds-Cds)HHH) + gauche(Cs(RRRR)) + other(R) + group(Cds-Cds (Cds-Cds)Cs) + gauche(CsOsCdSs) + other(R) + group(Cds-CdsCsH) + gauche(CsOsCdSs) + other(R) + group(Cds-Cds(Cds-Cds)H) + gauche(CsOsCdSs) + other(R) + group(Cds-CdsHH) + gauche(CsOsCdSs) + other(R)

C6H10(364)

C=C(C)C=CC

82.14

365.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
78.58	104.45	35.99	52.28	76.77	89.19
Thermo group additivity estimation: group(Cs-(Cds-Cds)CsCsH) + gauche(Cs(Cs(CsRR)CsRR)) + other(R) + group(Cs-CsCsHH) + gauche(Cs(Cs(CsRR)CsRR)) + other(R) + group(Cs-CsHHH) + gauche(Cs(Cs(CsRR)RRR)) + other(R) + group(Cs-CsHHH) + gauche(Cs(Cs(CsRR)RRR)) + other(R) + group(Cs -(Cds-Cds)HHH) + gauche(Cs(RRRR)) + other(R) + group(Cds-CdsCsCs) + gauche(Cd(Cs(CsCsR)Cs)) + other(R) + group(Cds-CdsHH) + gauche(CsOsCdSs) + other(R) + radical(Isobutyl) + radical(RCCJ)

C7H12(365)

[CH2]CC([CH2])C(=C)C

96.17

366.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
76.92	108.32	34.88	50.44	75.40	87.88
Thermo group additivity estimation: group(Cs-CsCsHH) + gauche(Cs(Cs(CsRR)CsRR)) + other(R) + group(Cs-CsCsHH) + gauche(Cs(Cs(CsRR)CsRR)) + other(R) + group(Cs -(Cds-Cds)CsHH) + gauche(Cs(Cs(CsRR)RRR)) + other(R) + group(Cs-CsHHH) + gauche(Cs(Cs(CsRR)RRR)) + other(R) + group(Cs-(Cds-Cds)HHH) + gauche(Cs(RRRR)) + other(R) + group(Cds-CdsCsCs) + gauche(Cd(Cs(CsRR)Cs)) + other(R) + group(Cds- CdsHH) + gauche(CsOsCdSs) + other(R) + radical(RCCJ) + radical(RCCJCC)

C7H12(366)

[CH2]C[CH]CC(=C)C

96.17

367.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
11.73	98.32	34.82	51.68	76.86	88.53
Thermo group additivity estimation: group(Cs-(Cds-Cds)CsHH) + gauche(Cs(CsRRR)) + other(R) + group(Cs-(Cds-Cds)CsHH) + gauche(Cs(CsRRR)) + other(R) + group(Cs -(Cds-Cds)HHH) + gauche(Cs(RRRR)) + other(R) + group(Cds-CdsCsCs) + gauche(Cd(Cs(CsRR)Cs)) + other(R) + group(Cds-CdsCsH) + gauche(CsOsCdSs) + other(R) + group(Cds-CdsHH) + gauche(CsOsCdSs) + other(R) + group(Cds-CdsHH) + gauche(CsOsCdSs) + other(R)

C7H12(367)

C=CCCC(=C)C

96.17

368.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
17.41	91.72	32.77	51.13	76.95	89.37
Thermo group additivity estimation: group(Cs-CsCsCsH) + other(R) + group(Cs- CsCsHH) + other(R) + group(Cs-CsCsHH) + other(R) + group(Cs-(Cds-Cds)CsHH) + other(R) + group(Cs-(Cds-Cds)HHH) + other(R) + group(Cds-CdsCsCs) + other(R) + group(Cds-CdsHH) + other(R) + ring(Cyclopropane)

C7H12(368)

C=C(C)CC1CC1

96.17

369.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
58.95	97.63	35.31	50.41	73.00	84.83
Thermo group additivity estimation: group(Cs-(Cds-Cds)(Cds-Cds)CsH) + gauche(Cs(CsRRR)) + other(R) + group(Cs-CsHHH) + gauche(Cs(CsRRR)) + other(R) + group(Cs-(Cds-Cds)HHH) + gauche(Cs(RRRR)) + other(R) + group(Cds-CdsCsCs) + gauche(Cd(Cs(CsRR)Cs)) + other(R) + group(Cds-CdsCsH) + gauche(CsOsCdSs) + other(R) + group(Cds-CdsHH) + gauche(CsOsCdSs) + other(R) + group(Cds-CdsHH) + gauche(CsOsCdSs) + other(R) + radical(Isobutyl)

C7H11(369)

[CH2]C(C=C)C(=C)C

95.16

370.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
45.19	95.75	33.96	50.36	73.84	84.78
Thermo group additivity estimation: group(Cs-(Cds-Cds)(Cds-Cds)HH) + gauche(Cs(RRRR)) + other(R) + group(Cs-(Cds-Cds)HHH) + gauche(Cs(RRRR)) + other(R) + group(Cs-(Cds-Cds)HHH) + gauche(Cs(RRRR)) + other(R) + group(Cds- CdsCsCs) + gauche(Cd(CsCs)) + other(R) + group(Cds-CdsCsH) + gauche(CsOsCdSs) + other(R) + group(Cds-CdsCsH) + gauche(CsOsCdSs) + other(R) + group(Cds-CdsHH) + gauche(CsOsCdSs) + other(R) + radical(Allyl_P)

C7H11(370)

C=C[CH]CC(=C)C

95.16

371.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
75.93	105.48	35.19	51.27	76.19	88.62
Thermo group additivity estimation: group(Cs-(Cds-Cds)CsCsH) + gauche(Cs(Cs(CsRR)CsRR)) + other(R) + group(Cs-CsCsHH) + gauche(Cs(Cs(CsRR)CsRR)) + other(R) + group(Cs-CsHHH) + gauche(Cs(Cs(CsRR)RRR)) + other(R) + group(Cs-CsHHH) + gauche(Cs(Cs(CsRR)RRR)) + other(R) + group(Cs -(Cds-Cds)HHH) + gauche(Cs(RRRR)) + other(R) + group(Cds-CdsCsCs) + gauche(Cd(Cs(CsCsR)Cs)) + other(R) + group(Cds-CdsHH) + gauche(CsOsCdSs) + other(R) + radical(Isobutyl) + radical(Cs_S)

C7H12(371)

[CH2]C([CH]C)C(=C)C

96.17

372.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
74.27	110.03	33.77	48.92	74.76	87.80
Thermo group additivity estimation: group(Cs-CsCsHH) + gauche(Cs(Cs(CsRR)CsRR)) + other(R) + group(Cs-CsCsHH) + gauche(Cs(Cs(CsRR)CsRR)) + other(R) + group(Cs -(Cds-Cds)CsHH) + gauche(Cs(Cs(CsRR)RRR)) + other(R) + group(Cs-CsHHH) + gauche(Cs(Cs(CsRR)RRR)) + other(R) + group(Cs-(Cds-Cds)HHH) + gauche(Cs(RRRR)) + other(R) + group(Cds-CdsCsCs) + gauche(Cd(Cs(CsRR)Cs)) + other(R) + group(Cds- CdsHH) + gauche(CsOsCdSs) + other(R) + radical(RCCJCC) + radical(RCCJC)

C7H12(372)

C=C(C)C[CH][CH]C

96.17

373.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
9.95	93.91	35.92	52.21	76.91	88.61
Thermo group additivity estimation: group(Cs-(Cds-Cds)(Cds-Cds)CsH) + gauche(Cs(CsRRR)) + other(R) + group(Cs-CsHHH) + gauche(Cs(CsRRR)) + other(R) + group(Cs-(Cds-Cds)HHH) + gauche(Cs(RRRR)) + other(R) + group(Cds-CdsCsCs) + gauche(Cd(Cs(CsRR)Cs)) + other(R) + group(Cds-CdsCsH) + gauche(CsOsCdSs) + other(R) + group(Cds-CdsHH) + gauche(CsOsCdSs) + other(R) + group(Cds-CdsHH) + gauche(CsOsCdSs) + other(R)

C7H12(373)

C=CC(C)C(=C)C

96.17

374.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
75.93	105.18	35.02	51.23	76.27	87.85
Thermo group additivity estimation: group(Cs-(Cds-Cds)CsCsH) + gauche(Cs(Cs(CsRR)CsRR)) + other(R) + group(Cs-CsCsHH) + gauche(Cs(Cs(CsRR)CsRR)) + other(R) + group(Cs-CsHHH) + gauche(Cs(Cs(CsRR)RRR)) + other(R) + group(Cs-CsHHH) + gauche(Cs(Cs(CsRR)RRR)) + other(R) + group(Cs -(Cds-Cds)HHH) + gauche(Cs(RRRR)) + other(R) + group(Cds-CdsCsCs) + gauche(Cd(Cs(CsCsR)Cs)) + other(R) + group(Cds-CdsHH) + gauche(CsOsCdSs) + other(R) + radical(Cs_S) + radical(RCCJ)

C7H12(374)

[CH2][CH]C(C)C(=C)C

96.17

375.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
9.09	97.50	34.57	51.14	76.50	88.20
Thermo group additivity estimation: group(Cs-(Cds-Cds)(Cds-Cds)HH) + gauche(Cs(RRRR)) + other(R) + group(Cs-(Cds-Cds)HHH) + gauche(Cs(RRRR)) + other(R) + group(Cs-(Cds-Cds)HHH) + gauche(Cs(RRRR)) + other(R) + group(Cds- CdsCsCs) + gauche(Cd(CsCs)) + other(R) + group(Cds-CdsCsH) + gauche(CsOsCdSs) + other(R) + group(Cds-CdsCsH) + gauche(CsOsCdSs) + other(R) + group(Cds-CdsHH) + gauche(CsOsCdSs) + other(R)

C7H12(375)

C=C(C)CC=CC

96.17

376.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
34.52	91.62	31.25	45.99	67.97	79.68
Thermo group additivity estimation: group(Cs-(Cds-Cds)CsCsH) + gauche(Cs(CsCsRR)) + other(R) + group(Cs-CsHHH) + gauche(Cs(Cs(CsRR)RRR)) + other(R) + group(Cs-CsHHH) + gauche(Cs(Cs(CsRR)RRR)) + other(R) + group(Cs-(Cds- Cds)HHH) + gauche(Cs(RRRR)) + other(R) + group(Cds-CdsCsCs) + gauche(Cd(Cs(CsCsR)Cs)) + other(R) + group(Cds-CdsHH) + gauche(CsOsCdSs) + other(R) + radical(Isobutyl)

C6H11(376)

[CH2]C(C)C(=C)C

83.15

377.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
32.86	95.71	30.47	44.36	67.22	78.63
Thermo group additivity estimation: group(Cs-CsCsHH) + gauche(Cs(CsCsRR)) + other(R) + group(Cs-(Cds-Cds)CsHH) + gauche(Cs(Cs(CsRR)RRR)) + other(R) + group (Cs-CsHHH) + gauche(Cs(Cs(CsRR)RRR)) + other(R) + group(Cs-(Cds-Cds)HHH) + gauche(Cs(RRRR)) + other(R) + group(Cds-CdsCsCs) + gauche(Cd(Cs(CsRR)Cs)) + other(R) + group(Cds-CdsHH) + gauche(CsOsCdSs) + other(R) + radical(RCCJC)

C6H11(377)

C=C(C)C[CH]C

83.15

378.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
-14.48	87.90	31.84	47.83	71.78	83.49
Thermo group additivity estimation: group(Cs-(Cds-Cds)CsCsH) + gauche(Cs(CsCsRR)) + other(R) + group(Cs-CsHHH) + gauche(Cs(Cs(CsRR)RRR)) + other(R) + group(Cs-CsHHH) + gauche(Cs(Cs(CsRR)RRR)) + other(R) + group(Cs-(Cds- Cds)HHH) + gauche(Cs(RRRR)) + other(R) + group(Cds-CdsCsCs) + gauche(Cd(Cs(CsCsR)Cs)) + other(R) + group(Cds-CdsHH) + gauche(CsOsCdSs) + other(R)

C6H12(378)

C=C(C)C(C)C

84.16

379.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
68.98	83.86	31.15	44.17	61.74	70.41
Thermo group additivity estimation: group(Cs-(Cds-Cds)HHH) + gauche(Cs(RRRR)) + other(R) + group(Cs-(Cds-Cds)HHH) + gauche(Cs(RRRR)) + other(R) + group(Cds-Cds (Cds-Cds)Cs) + gauche(CsOsCdSs) + other(R) + group(Cds-Cds(Cds-Cds)Cs) + gauche(CsOsCdSs) + other(R) + group(Cds-CdsHH) + gauche(CsOsCdSs) + other(R) + group(Cds-CdsHH) + gauche(CsOsCdSs) + other(R) + radical(Cds_P)

C6H9(379)

[CH]=C(C)C(=C)C

81.14

380.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
67.01	85.62	30.12	42.72	61.02	69.82
Thermo group additivity estimation: group(Cs-(Cds-Cds)HHH) + gauche(Cs(RRRR)) + other(R) + group(Cs-(Cds-Cds)HHH) + gauche(Cs(RRRR)) + other(R) + group(Cds-Cds (Cds-Cds)Cs) + gauche(CsOsCdSs) + other(R) + group(Cds-CdsCsH) + gauche(CsOsCdSs) + other(R) + group(Cds-Cds(Cds-Cds)H) + gauche(CsOsCdSs) + other(R) + group(Cds-CdsHH) + gauche(CsOsCdSs) + other(R) + radical(Cds_S)

C6H9(380)

C=C(C)C=[C]C

81.14

381.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
9.88	81.10	31.34	45.52	65.18	74.94
Thermo group additivity estimation: group(Cs-(Cds-Cds)HHH) + gauche(Cs(RRRR)) + other(R) + group(Cs-(Cds-Cds)HHH) + gauche(Cs(RRRR)) + other(R) + group(Cds-Cds (Cds-Cds)Cs) + gauche(CsOsCdSs) + other(R) + group(Cds-Cds(Cds-Cds)Cs) + gauche(CsOsCdSs) + other(R) + group(Cds-CdsHH) + gauche(CsOsCdSs) + other(R) + group(Cds-CdsHH) + gauche(CsOsCdSs) + other(R)

C6H10(381)

C=C(C)C(=C)C

82.14

382.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
66.64	64.78	11.98	19.06	30.35	36.01
Thermo group additivity estimation: group(Cs-CsCsHH) + other(R) + group(Cs- CsCsHH) + other(R) + group(Cs-CsCsHH) + other(R) + ring(Cyclopropane) + radical(cyclopropane)

C3H5(382)

[CH]1CC1

41.07

383.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
65.49	80.04	21.89	31.57	46.65	56.24
Thermo group additivity estimation: group(Cs-CsCsCsH) + gauche(Cs(CsCsCsR)) + other(R) + group(Cs-CsHHH) + gauche(Cs(Cs(CsCsR)RRR)) + other(R) + group(Cs- CsHHH) + gauche(Cs(Cs(CsCsR)RRR)) + other(R) + group(Cs-CsHHH) + gauche(Cs(Cs(CsCsR)RRR)) + other(R) + radical(Isobutyl) + radical(Isobutyl)

C4H8(383)

[CH2]C([CH2])C

56.11

384.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
61.36	89.46	27.35	39.81	59.00	70.46
Thermo group additivity estimation: group(Cs-CsCsCsH) + gauche(Cs(Cs(CsRR)CsCsR)) + other(R) + group(Cs-CsCsHH) + gauche(Cs(Cs(CsCsR)CsRR)) + other(R) + group(Cs-CsHHH) + gauche(Cs(Cs(CsCsR)RRR)) + other(R) + group(Cs-CsHHH) + gauche(Cs(Cs(CsCsR)RRR)) + other(R) + group(Cs-CsHHH) + gauche(Cs(Cs(CsRR)RRR)) + other(R) + radical(Isobutyl) + radical(Isobutyl)

C5H10(384)

[CH2]C([CH2])CC

70.13

385.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
60.15	93.26	26.41	38.17	58.29	68.61
Thermo group additivity estimation: group(Cs-CsCsHH) + gauche(Cs(Cs(CsRR)Cs(CsRR)RR)) + other(R) + group(Cs-CsCsHH) + gauche(Cs(Cs(CsRR)CsRR)) + other(R) + group(Cs-CsCsHH) + gauche(Cs(Cs(CsRR)CsRR)) + other(R) + group(Cs-CsHHH) + gauche(Cs(Cs(CsRR)RRR)) + other(R) + group(Cs-CsHHH) + gauche(Cs(Cs(CsRR)RRR)) + other(R) + radical(RCCJ) + radical(RCCJC)

C5H10(385)

[CH2][CH]CCC

70.13

386.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
43.96	86.44	25.25	37.26	55.52	64.27
Thermo group additivity estimation: group(Cs-CsCsHH) + gauche(Cs(CsCsRR)) + other(R) + group(Cs-(Cds-Cds)CsHH) + gauche(Cs(Cs(CsRR)RRR)) + other(R) + group (Cs-CsHHH) + gauche(Cs(Cs(CsRR)RRR)) + other(R) + group(Cds-CdsCsH) + gauche(CsOsCdSs) + other(R) + group(Cds-CdsHH) + gauche(CsOsCdSs) + other(R) + radical(RCCJ)

C5H9(386)

[CH2]CCC=C

69.12

387.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
109.15	96.68	25.53	36.30	54.56	63.89
Thermo group additivity estimation: group(Cs-CsCsHH) + gauche(Cs(Cs(CsRR)Cs(CsRR)RR)) + other(R) + group(Cs-CsCsHH) + gauche(Cs(Cs(CsRR)CsRR)) + other(R) + group(Cs-CsCsHH) + gauche(Cs(Cs(CsRR)CsRR)) + other(R) + group(Cs-CsHHH) + gauche(Cs(Cs(CsRR)RRR)) + other(R) + group(Cs-CsHHH) + gauche(Cs(Cs(CsRR)RRR)) + other(R) + radical(RCCJ) + radical(RCCJC) + radical(RCCJ)

C5H9(387)

[CH2][CH]CC[CH2]

69.12

388.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
110.36	92.88	26.58	37.92	55.29	65.80
Thermo group additivity estimation: group(Cs-CsCsCsH) + gauche(Cs(Cs(CsRR)CsCsR)) + other(R) + group(Cs-CsCsHH) + gauche(Cs(Cs(CsCsR)CsRR)) + other(R) + group(Cs-CsHHH) + gauche(Cs(Cs(CsCsR)RRR)) + other(R) + group(Cs-CsHHH) + gauche(Cs(Cs(CsCsR)RRR)) + other(R) + group(Cs-CsHHH) + gauche(Cs(Cs(CsRR)RRR)) + other(R) + radical(Isobutyl) + radical(Isobutyl) + radical(RCCJ)

C5H9(388)

[CH2]CC([CH2])[CH2]

69.12

389.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
48.31	77.93	22.05	36.06	56.29	67.02
Thermo group additivity estimation: group(Cs-CsCsCsH) + other(R) + group(Cs- CsCsHH) + other(R) + group(Cs-CsCsHH) + other(R) + group(Cs-CsCsHH) + other(R) + group(Cs-CsHHH) + other(R) + ring(Cyclobutane) + radical(Isobutyl)

C5H9(389)

[CH2]C1CCC1

69.12

390.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
56.43	98.88	32.82	48.04	71.39	84.67
Thermo group additivity estimation: group(Cs-CsCsCsH) + gauche(Cs(Cs(CsRR)CsCsR)) + other(R) + group(Cs-CsCsHH) + gauche(Cs(Cs(CsCsR)Cs(CsRR)RR)) + other(R) + group(Cs-CsCsHH) + gauche(Cs(Cs(CsRR)CsRR)) + other(R) + group(Cs-CsHHH) + gauche(Cs(Cs(CsCsR)RRR)) + other(R) + group(Cs-CsHHH) + gauche(Cs(Cs(CsCsR)RRR)) + other(R) + group(Cs- CsHHH) + gauche(Cs(Cs(CsRR)RRR)) + other(R) + radical(Isobutyl) + radical(Isobutyl)

C6H12(390)

[CH2]C([CH2])CCC

84.16

391.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
55.22	102.68	31.80	46.42	70.68	82.80
Thermo group additivity estimation: group(Cs-CsCsHH) + gauche(Cs(Cs(CsRR)Cs(CsRR)RR)) + other(R) + group(Cs-CsCsHH) + gauche(Cs(Cs(CsRR)Cs(CsRR)RR)) + other(R) + group(Cs-CsCsHH) + gauche(Cs(Cs(CsRR)CsRR)) + other(R) + group(Cs-CsCsHH) + gauche(Cs(Cs(CsRR)CsRR)) + other(R) + group(Cs-CsHHH) + gauche(Cs(Cs(CsRR)RRR)) + other(R) + group(Cs-CsHHH) + gauche(Cs(Cs(CsRR)RRR)) + other(R) + radical(RCCJC) + radical(RCCJ)

C6H12(391)

[CH2][CH]CCCC

84.16

392.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
90.96	87.78	24.58	35.59	51.69	61.59
Thermo group additivity estimation: group(Cs-(Cds-Cds)CsCsH) + gauche(Cs(CsCsRR)) + other(R) + group(Cs-CsHHH) + gauche(Cs(Cs(CsRR)RRR)) + other(R) + group(Cs-CsHHH) + gauche(Cs(Cs(CsRR)RRR)) + other(R) + group(Cds- CdsCsH) + gauche(CsOsCdSs) + other(R) + group(Cds-CdsHH) + gauche(CsOsCdSs) + other(R) + radical(Isobutyl) + radical(Isobutyl)

C5H8(392)

[CH2]C([CH2])C=C

68.12

393.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
90.30	91.57	23.66	33.85	51.08	59.62
Thermo group additivity estimation: group(Cs-CsCsHH) + gauche(Cs(CsCsRR)) + other(R) + group(Cs-(Cds-Cds)CsHH) + gauche(Cs(Cs(CsRR)RRR)) + other(R) + group (Cs-CsHHH) + gauche(Cs(Cs(CsRR)RRR)) + other(R) + group(Cds-CdsCsH) + gauche(CsOsCdSs) + other(R) + group(Cds-CdsHH) + gauche(CsOsCdSs) + other(R) + radical(RCCJC) + radical(RCCJ)

C5H8(393)

[CH2][CH]CC=C

68.12

394.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
25.41	79.98	23.24	34.89	51.84	60.00
Thermo group additivity estimation: group(Cs-(Cds-Cds)(Cds-Cds)HH) + gauche(Cs(RRRR)) + other(R) + group(Cds-CdsCsH) + gauche(CsOsCdSs) + other(R) + group(Cds-CdsCsH) + gauche(CsOsCdSs) + other(R) + group(Cds-CdsHH) + gauche(CsOsCdSs) + other(R) + group(Cds-CdsHH) + gauche(CsOsCdSs) + other(R)

C5H8(394)

C=CCC=C

68.12

395.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
84.51	82.75	23.05	33.55	48.38	55.47
Thermo group additivity estimation: group(Cs-(Cds-Cds)(Cds-Cds)HH) + gauche(Cs(RRRR)) + other(R) + group(Cds-CdsCsH) + gauche(CsOsCdSs) + other(R) + group(Cds-CdsCsH) + gauche(CsOsCdSs) + other(R) + group(Cds-CdsHH) + gauche(CsOsCdSs) + other(R) + group(Cds-CdsHH) + gauche(CsOsCdSs) + other(R) + radical(Cds_P)

C5H7(395)

[CH]=CCC=C

67.11

396.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
149.40	92.96	23.37	32.57	47.55	55.07
Thermo group additivity estimation: group(Cs-CsCsHH) + gauche(Cs(CsCsRR)) + other(R) + group(Cs-(Cds-Cds)CsHH) + gauche(Cs(Cs(CsRR)RRR)) + other(R) + group (Cs-CsHHH) + gauche(Cs(Cs(CsRR)RRR)) + other(R) + group(Cds-CdsCsH) + gauche(CsOsCdSs) + other(R) + group(Cds-CdsHH) + gauche(CsOsCdSs) + other(R) + radical(RCCJC) + radical(RCCJ) + radical(Cds_P)

C5H7(396)

[CH]=CC[CH][CH2]

67.11

397.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
150.06	89.17	24.39	34.25	48.23	57.06
Thermo group additivity estimation: group(Cs-(Cds-Cds)CsCsH) + gauche(Cs(CsCsRR)) + other(R) + group(Cs-CsHHH) + gauche(Cs(Cs(CsRR)RRR)) + other(R) + group(Cs-CsHHH) + gauche(Cs(Cs(CsRR)RRR)) + other(R) + group(Cds- CdsCsH) + gauche(CsOsCdSs) + other(R) + group(Cds-CdsHH) + gauche(CsOsCdSs) + other(R) + radical(Cds_P) + radical(Isobutyl) + radical(Isobutyl)

C5H7(397)

[CH]=CC([CH2])[CH2]

67.11

398.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
83.09	96.36	29.79	43.29	63.71	75.55
Thermo group additivity estimation: group(Cs-(Cds-Cds)CsCsH) + gauche(Cs(CsCsRR)) + other(R) + group(Cs-CsHHH) + gauche(Cs(Cs(CsRR)RRR)) + other(R) + group(Cs-CsHHH) + gauche(Cs(Cs(CsRR)RRR)) + other(R) + group(Cs-(Cds- Cds)HHH) + gauche(Cs(RRRR)) + other(R) + group(Cds-CdsCsH) + gauche(CsOsCdSs) + other(R) + group(Cds-CdsCsH) + gauche(CsOsCdSs) + other(R) + radical(Isobutyl) + radical(Isobutyl)

C6H10(398)

[CH2]C([CH2])C=CC

82.14

399.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
82.43	100.16	28.79	41.63	63.02	73.67
Thermo group additivity estimation: group(Cs-CsCsHH) + gauche(Cs(CsCsRR)) + other(R) + group(Cs-(Cds-Cds)CsHH) + gauche(Cs(Cs(CsRR)RRR)) + other(R) + group (Cs-CsHHH) + gauche(Cs(Cs(CsRR)RRR)) + other(R) + group(Cs-(Cds-Cds)HHH) + gauche(Cs(RRRR)) + other(R) + group(Cds-CdsCsH) + gauche(CsOsCdSs) + other(R) + group(Cds-CdsCsH) + gauche(CsOsCdSs) + other(R) + radical(RCCJ) + radical(RCCJC)

C6H10(399)

[CH2][CH]CC=CC

82.14

400.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
81.65	106.32	35.34	51.94	76.62	89.15
Thermo group additivity estimation: group(Cs-CsCsCsH) + gauche(Cs(Cs(CsRR)CsCsR)) + other(R) + group(Cs-CsCsHH) + gauche(Cs(Cs(CsCsR)CsRR)) + other(R) + group(Cs-(Cds-Cds)CsHH) + gauche(Cs(Cs(CsCsR)RRR)) + other(R) + group(Cs-CsHHH) + gauche(Cs(Cs(CsCsR)RRR)) + other(R) + group(Cs-CsHHH) + gauche(Cs(Cs(CsRR)RRR)) + other(R) + group(Cds- CdsCsH) + gauche(CsOsCdSs) + other(R) + group(Cds-CdsHH) + gauche(CsOsCdSs) + other(R) + radical(RCCJ) + radical(Isobutyl)

C7H12(400)

[CH2]CC([CH2])CC=C

96.17

401.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
80.44	110.18	34.24	49.99	75.53	87.79
Thermo group additivity estimation: group(Cs-CsCsHH) + gauche(Cs(Cs(CsRR)Cs(CsRR)RR)) + other(R) + group(Cs-CsCsHH) + gauche(Cs(Cs(CsRR)CsRR)) + other(R) + group(Cs-CsCsHH) + gauche(Cs(Cs(CsRR)CsRR)) + other(R) + group(Cs-(Cds-Cds)CsHH) + gauche(Cs(Cs(CsRR)RRR)) + other(R) + group(Cs-CsHHH) + gauche(Cs(Cs(CsRR)RRR)) + other(R) + group(Cds-CdsCsH) + gauche(CsOsCdSs) + other(R) + group(Cds-CdsHH) + gauche(CsOsCdSs) + other(R) + radical(RCCJ) + radical(RCCJCC)

C7H12(401)

[CH2]C[CH]CCC=C

96.17

402.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
81.65	106.62	35.51	52.01	76.47	90.01
Thermo group additivity estimation: group(Cs-CsCsCsH) + gauche(Cs(Cs(CsRR)CsCsR)) + other(R) + group(Cs-CsCsHH) + gauche(Cs(Cs(CsCsR)CsRR)) + other(R) + group(Cs-(Cds-Cds)CsHH) + gauche(Cs(Cs(CsRR)RRR)) + other(R) + group(Cs-CsHHH) + gauche(Cs(Cs(CsCsR)RRR)) + other(R) + group(Cs-CsHHH) + gauche(Cs(Cs(CsCsR)RRR)) + other(R) + group(Cds- CdsCsH) + gauche(CsOsCdSs) + other(R) + group(Cds-CdsHH) + gauche(CsOsCdSs) + other(R) + radical(Isobutyl) + radical(Isobutyl)

C7H12(402)

[CH2]C([CH2])CCC=C

96.17

403.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
80.44	110.41	34.48	50.39	75.80	88.06
Thermo group additivity estimation: group(Cs-CsCsHH) + gauche(Cs(Cs(CsRR)Cs(CsRR)RR)) + other(R) + group(Cs-CsCsHH) + gauche(Cs(Cs(CsRR)CsRR)) + other(R) + group(Cs-CsCsHH) + gauche(Cs(Cs(CsRR)CsRR)) + other(R) + group(Cs-(Cds-Cds)CsHH) + gauche(Cs(Cs(CsRR)RRR)) + other(R) + group(Cs-CsHHH) + gauche(Cs(Cs(CsRR)RRR)) + other(R) + group(Cds-CdsCsH) + gauche(CsOsCdSs) + other(R) + group(Cds-CdsHH) + gauche(CsOsCdSs) + other(R) + radical(RCCJC) + radical(RCCJ)

C7H12(403)

[CH2][CH]CCCC=C

96.17

404.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
145.64	120.42	34.18	49.10	74.54	87.22
Thermo group additivity estimation: group(Cs-CsCsHH) + gauche(Cs(Cs(CsRR)Cs(CsRR)RR)) + other(R) + group(Cs-CsCsHH) + gauche(Cs(Cs(CsRR)Cs(CsRR)RR)) + other(R) + group(Cs-CsCsHH) + gauche(Cs(Cs(CsRR)Cs(CsRR)RR)) + other(R) + group(Cs-CsCsHH) + gauche(Cs(Cs(CsRR)CsRR)) + other(R) + group(Cs-CsCsHH) + gauche(Cs(Cs(CsRR)CsRR)) + other(R) + group(Cs-CsHHH) + gauche(Cs(Cs(CsRR)RRR)) + other(R) + group(Cs-CsHHH) + gauche(Cs(Cs(CsRR)RRR)) + other(R) + radical(RCCJCC) + radical(RCCJ) + radical(RCCJ) + radical(RCCJC)

C7H12(404)

[CH2][CH]CC[CH]C[CH2]

96.17

405.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
146.85	116.62	35.71	50.64	75.24	89.35
Thermo group additivity estimation: group(Cs-CsCsCsH) + gauche(Cs(Cs(CsRR)CsCsR)) + other(R) + group(Cs-CsCsHH) + gauche(Cs(Cs(CsCsR)Cs(CsRR)RR)) + other(R) + group(Cs-CsCsHH) + gauche(Cs(Cs(CsRR)Cs(CsRR)RR)) + other(R) + group(Cs-CsCsHH) + gauche(Cs(Cs(CsRR)CsRR)) + other(R) + group(Cs-CsHHH) + gauche(Cs(Cs(CsCsR)RRR)) + other(R) + group(Cs-CsHHH) + gauche(Cs(Cs(CsCsR)RRR)) + other(R) + group(Cs- CsHHH) + gauche(Cs(Cs(CsRR)RRR)) + other(R) + radical(Isobutyl) + radical(RCCJCC) + radical(Isobutyl) + radical(RCCJ)

C7H12(405)

[CH2]C[CH]CC([CH2])[CH2]

96.17

406.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
147.65	116.55	35.64	51.05	75.50	88.79
Thermo group additivity estimation: group(Cs-CsCsCsH) + gauche(Cs(Cs(CsRR)Cs(CsRR)CsR)) + other(R) + group(Cs-CsCsHH) + gauche(Cs(Cs(CsCsR)Cs(CsRR)RR)) + other(R) + group(Cs-CsCsHH) + gauche(Cs(Cs(CsCsR)CsRR)) + other(R) + group(Cs-CsCsHH) + gauche(Cs(Cs(CsRR)CsRR)) + other(R) + group(Cs-CsHHH) + gauche(Cs(Cs(CsCsR)RRR)) + other(R) + group(Cs-CsHHH) + gauche(Cs(Cs(CsRR)RRR)) + other(R) + group(Cs- CsHHH) + gauche(Cs(Cs(CsRR)RRR)) + other(R) + radical(RCCJC) + radical(RCCJ) + radical(RCCJ) + radical(Isobutyl)

C7H12(406)

[CH2][CH]CC([CH2])C[CH2]

96.17

407.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
148.86	112.75	36.65	52.63	76.34	90.70
Thermo group additivity estimation: group(Cs-CsCsCsH) + gauche(Cs(Cs(CsCsR)Cs(CsRR)CsR)) + other(R) + group(Cs-CsCsCsH) + gauche(Cs(Cs(CsCsR)CsCsR)) + other(R) + group(Cs-CsCsHH) + gauche(Cs(Cs(CsCsR)CsRR)) + other(R) + group(Cs-CsHHH) + gauche(Cs(Cs(CsCsR)RRR)) + other(R) + group(Cs-CsHHH) + gauche(Cs(Cs(CsCsR)RRR)) + other(R) + group(Cs-CsHHH) + gauche(Cs(Cs(CsCsR)RRR)) + other(R) + group(Cs- CsHHH) + gauche(Cs(Cs(CsRR)RRR)) + other(R) + radical(Isobutyl) + radical(Isobutyl) + radical(Isobutyl) + radical(RCCJ)

C7H12(407)

[CH2]CC([CH2])C([CH2])[CH2]

96.17

408.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
15.25	98.80	34.19	51.36	76.72	88.48
Thermo group additivity estimation: group(Cs-CsCsHH) + gauche(Cs(CsCsRR)) + other(R) + group(Cs-(Cds-Cds)CsHH) + gauche(Cs(Cs(CsRR)RRR)) + other(R) + group(Cs-(Cds-Cds)CsHH) + gauche(Cs(Cs(CsRR)RRR)) + other(R) + group(Cds-CdsCsH) + gauche(CsOsCdSs) + other(R) + group(Cds-CdsCsH) + gauche(CsOsCdSs) + other(R) + group(Cds-CdsHH) + gauche(CsOsCdSs) + other(R) + group(Cds-CdsHH) + gauche(CsOsCdSs) + other(R)

C7H12(408)

C=CCCCC=C

96.17

409.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
85.20	97.51	31.94	50.71	77.41	91.07
Thermo group additivity estimation: group(Cs-CsCsCsH) + other(R) + group(Cs- CsCsCsH) + other(R) + group(Cs-CsCsHH) + other(R) + group(Cs-CsCsHH) + other(R) + group(Cs-CsCsHH) + other(R) + group(Cs-CsHHH) + other(R) + group(Cs-CsHHH) + other(R) + ring(Cyclobutane) + radical(Isobutyl) + radical(RCCJ)

C7H12(409)

[CH2]CC1CC([CH2])C1

96.17

410.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
85.20	97.51	31.94	50.71	77.41	91.07
Thermo group additivity estimation: group(Cs-CsCsCsH) + other(R) + group(Cs- CsCsCsH) + other(R) + group(Cs-CsCsHH) + other(R) + group(Cs-CsCsHH) + other(R) + group(Cs-CsCsHH) + other(R) + group(Cs-CsHHH) + other(R) + group(Cs-CsHHH) + other(R) + ring(Cyclobutane) + radical(Isobutyl) + radical(RCCJ)

C7H12(410)

[CH2]CC1CCC1[CH2]

96.17

411.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
86.53	100.01	33.48	51.44	76.67	90.83
Thermo group additivity estimation: group(Cs-CsCsCsH) + other(R) + group(Cs- CsCsCsH) + other(R) + group(Cs-CsCsHH) + other(R) + group(Cs-CsCsHH) + other(R) + group(Cs-CsCsHH) + other(R) + group(Cs-CsHHH) + other(R) + group(Cs-CsHHH) + other(R) + ring(Cyclopropane) + radical(Isobutyl) + radical(Isobutyl)

C7H12(411)

[CH2]C([CH2])CC1CC1

96.17

412.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
86.12	103.81	32.53	49.75	76.03	88.84
Thermo group additivity estimation: group(Cs-CsCsCsH) + other(R) + group(Cs- CsCsHH) + other(R) + group(Cs-CsCsHH) + other(R) + group(Cs-CsCsHH) + other(R) + group(Cs-CsCsHH) + other(R) + group(Cs-CsCsHH) + other(R) + group(Cs-CsHHH) + other(R) + ring(Cyclopropane) + radical(RCCJC) + radical(RCCJ)

C7H12(412)

[CH2][CH]CCC1CC1

96.17

413.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
20.93	93.58	32.14	50.80	76.85	89.31
Thermo group additivity estimation: group(Cs-CsCsCsH) + other(R) + group(Cs- CsCsHH) + other(R) + group(Cs-CsCsHH) + other(R) + group(Cs-CsCsHH) + other(R) + group(Cs-(Cds-Cds)CsHH) + other(R) + group(Cds-CdsCsH) + other(R) + group(Cds- CdsHH) + other(R) + ring(Cyclopropane)

C7H12(413)

C=CCCC1CC1

96.17

414.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
62.26	101.21	33.32	49.63	72.93	84.96
Thermo group additivity estimation: group(Cs-(Cds-Cds)CsCsH) + gauche(Cs(CsCsRR)) + other(R) + group(Cs-(Cds-Cds)CsHH) + gauche(Cs(Cs(CsRR)RRR)) + other(R) + group(Cs-CsHHH) + gauche(Cs(Cs(CsRR)RRR)) + other(R) + group(Cds-CdsCsH) + gauche(CsOsCdSs) + other(R) + group(Cds-CdsCsH) + gauche(CsOsCdSs) + other(R) + group(Cds-CdsHH) + gauche(CsOsCdSs) + other(R) + group(Cds-CdsHH) + gauche(CsOsCdSs) + other(R) + radical(Isobutyl)

C7H11(414)

[CH2]C(C=C)CC=C

95.16

415.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
48.41	97.59	33.35	50.03	73.77	84.78
Thermo group additivity estimation: group(Cs-(Cds-Cds)CsHH) + gauche(Cs(CsRRR)) + other(R) + group(Cs-(Cds-Cds)CsHH) + gauche(Cs(CsRRR)) + other(R) + group(Cs -(Cds-Cds)HHH) + gauche(Cs(RRRR)) + other(R) + group(Cds-CdsCsH) + gauche(CsOsCdSs) + other(R) + group(Cds-CdsCsH) + gauche(CsOsCdSs) + other(R) + group(Cds-CdsCsH) + gauche(CsOsCdSs) + other(R) + group(Cds-CdsHH) + gauche(CsOsCdSs) + other(R) + radical(Allyl_P)

C7H11(415)

C=C[CH]CCC=C

95.16

416.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
113.60	107.83	33.70	49.02	72.93	84.34
Thermo group additivity estimation: group(Cs-CsCsHH) + gauche(Cs(Cs(CsRR)CsRR)) + other(R) + group(Cs-CsCsHH) + gauche(Cs(Cs(CsRR)CsRR)) + other(R) + group(Cs -(Cds-Cds)CsHH) + gauche(Cs(Cs(CsRR)RRR)) + other(R) + group(Cs-CsHHH) + gauche(Cs(Cs(CsRR)RRR)) + other(R) + group(Cs-(Cds-Cds)HHH) + gauche(Cs(RRRR)) + other(R) + group(Cds-CdsCsH) + gauche(CsOsCdSs) + other(R) + group(Cds-CdsCsH) + gauche(CsOsCdSs) + other(R) + radical(RCCJ) + radical(RCCJC) + radical(Allyl_P)

C7H11(416)

[CH2][CH]CC[CH]C=C

95.16

417.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
114.01	104.03	34.67	50.69	73.55	86.31
Thermo group additivity estimation: group(Cs-CsCsCsH) + gauche(Cs(CsCsCsR)) + other(R) + group(Cs-(Cds-Cds)CsHH) + gauche(Cs(Cs(CsCsR)RRR)) + other(R) + group (Cs-CsHHH) + gauche(Cs(Cs(CsCsR)RRR)) + other(R) + group(Cs-CsHHH) + gauche(Cs(Cs(CsCsR)RRR)) + other(R) + group(Cs-(Cds-Cds)HHH) + gauche(Cs(RRRR)) + other(R) + group(Cds-CdsCsH) + gauche(CsOsCdSs) + other(R) + group(Cds-CdsCsH) + gauche(CsOsCdSs) + other(R) + radical(Isobutyl) + radical(Allyl_P) + radical(Isobutyl)

C7H11(417)

[CH2]C([CH2])C[CH]C=C

95.16

418.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
127.45	111.45	33.67	48.62	72.08	84.48
Thermo group additivity estimation: group(Cs-(Cds-Cds)CsCsH) + gauche(Cs(Cs(CsRR)CsRR)) + other(R) + group(Cs-CsCsHH) + gauche(Cs(Cs(CsRR)Cs(CsRR)RR)) + other(R) + group(Cs-CsCsHH) + gauche(Cs(Cs(CsRR)CsRR)) + other(R) + group(Cs-CsHHH) + gauche(Cs(Cs(CsRR)RRR)) + other(R) + group(Cs-CsHHH) + gauche(Cs(Cs(CsRR)RRR)) + other(R) + group(Cds- CdsCsH) + gauche(CsOsCdSs) + other(R) + group(Cds-CdsHH) + gauche(CsOsCdSs) + other(R) + radical(Isobutyl) + radical(RCCJC) + radical(RCCJ)

C7H11(418)

[CH2][CH]CC([CH2])C=C

95.16

419.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
128.66	107.65	34.65	50.30	72.74	86.48
Thermo group additivity estimation: group(Cs-CsCsCsH) + gauche(Cs(Cs(CsRR)CsCsR)) + other(R) + group(Cs-(Cds-Cds)CsCsH) + gauche(Cs(Cs(CsCsR)CsRR)) + other(R) + group(Cs-CsHHH) + gauche(Cs(Cs(CsCsR)RRR)) + other(R) + group(Cs-CsHHH) + gauche(Cs(Cs(CsCsR)RRR)) + other(R) + group(Cs-CsHHH) + gauche(Cs(Cs(CsRR)RRR)) + other(R) + group(Cds- CdsCsH) + gauche(CsOsCdSs) + other(R) + group(Cds-CdsHH) + gauche(CsOsCdSs) + other(R) + radical(Isobutyl) + radical(Isobutyl) + radical(Isobutyl)

C7H11(419)

[CH2]C([CH2])C([CH2])C=C

95.16

420.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
40.80	86.04	29.07	47.65	74.14	87.53
Thermo group additivity estimation: group(Cs-CsCsCsH) + other(R) + group(Cs- CsCsHH) + other(R) + group(Cs-(Cds-Cds)CsHH) + other(R) + group(Cs-(Cds- Cds)CsHH) + other(R) + group(Cs-CsHHH) + other(R) + group(Cds-CdsCsH) + other(R) + group(Cds-CdsCsH) + other(R) + ring(Cyclohexene) + radical(Isobutyl)

C7H11(420)

[CH2]C1CC=CCC1

95.16

421.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
66.61	92.40	29.94	48.38	73.81	86.86
Thermo group additivity estimation: group(Cs-CsCsCsH) + other(R) + group(Cs -(Cds-Cds)CsCsH) + other(R) + group(Cs-CsCsHH) + other(R) + group(Cs-CsCsHH) + other(R) + group(Cs-CsHHH) + other(R) + group(Cds-CdsCsH) + other(R) + group (Cds-CdsHH) + other(R) + ring(Cyclobutane) + radical(Isobutyl)

C7H11(421)

[CH2]C1CC(C=C)C1

95.16

422.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
66.61	92.40	29.94	48.38	73.81	86.86
Thermo group additivity estimation: group(Cs-CsCsCsH) + other(R) + group(Cs -(Cds-Cds)CsCsH) + other(R) + group(Cs-CsCsHH) + other(R) + group(Cs-CsCsHH) + other(R) + group(Cs-CsHHH) + other(R) + group(Cds-CdsCsH) + other(R) + group (Cds-CdsHH) + other(R) + ring(Cyclobutane) + radical(Isobutyl)

C7H11(422)

[CH2]C1CCC1C=C

95.16

423.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
79.00	107.34	34.65	50.85	76.17	88.60
Thermo group additivity estimation: group(Cs-CsCsCsH) + gauche(Cs(Cs(CsRR)CsCsR)) + other(R) + group(Cs-CsCsHH) + gauche(Cs(Cs(CsCsR)CsRR)) + other(R) + group(Cs-(Cds-Cds)CsHH) + gauche(Cs(Cs(CsCsR)RRR)) + other(R) + group(Cs-CsHHH) + gauche(Cs(Cs(CsCsR)RRR)) + other(R) + group(Cs-CsHHH) + gauche(Cs(Cs(CsRR)RRR)) + other(R) + group(Cds- CdsCsH) + gauche(CsOsCdSs) + other(R) + group(Cds-CdsHH) + gauche(CsOsCdSs) + other(R) + radical(Cs_S) + radical(Isobutyl)

C7H12(423)

[CH2]C([CH]C)CC=C

96.17

424.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
77.79	111.90	33.29	48.57	74.64	87.81
Thermo group additivity estimation: group(Cs-CsCsHH) + gauche(Cs(Cs(CsRR)Cs(CsRR)RR)) + other(R) + group(Cs-CsCsHH) + gauche(Cs(Cs(CsRR)CsRR)) + other(R) + group(Cs-CsCsHH) + gauche(Cs(Cs(CsRR)CsRR)) + other(R) + group(Cs-(Cds-Cds)CsHH) + gauche(Cs(Cs(CsRR)RRR)) + other(R) + group(Cs-CsHHH) + gauche(Cs(Cs(CsRR)RRR)) + other(R) + group(Cds-CdsCsH) + gauche(CsOsCdSs) + other(R) + group(Cds-CdsHH) + gauche(CsOsCdSs) + other(R) + radical(RCCJC) + radical(RCCJCC)

C7H12(424)

C=CCC[CH][CH]C

96.17

425.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
79.66	103.93	35.24	52.13	76.53	90.30
Thermo group additivity estimation: group(Cs-CsCsCsH) + gauche(Cs(Cs(CsRR)CsCsR)) + other(R) + group(Cs-(Cds-Cds)CsCsH) + gauche(Cs(Cs(CsCsR)CsRR)) + other(R) + group(Cs-CsHHH) + gauche(Cs(Cs(CsCsR)RRR)) + other(R) + group(Cs-CsHHH) + gauche(Cs(Cs(CsCsR)RRR)) + other(R) + group(Cs-CsHHH) + gauche(Cs(Cs(CsRR)RRR)) + other(R) + group(Cds- CdsCsH) + gauche(CsOsCdSs) + other(R) + group(Cds-CdsHH) + gauche(CsOsCdSs) + other(R) + radical(Isobutyl) + radical(Isobutyl)

C7H12(425)

[CH2]C([CH2])C(C)C=C

96.17

426.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
78.45	107.73	34.33	50.42	75.95	88.37
Thermo group additivity estimation: group(Cs-(Cds-Cds)CsCsH) + gauche(Cs(Cs(CsRR)CsRR)) + other(R) + group(Cs-CsCsHH) + gauche(Cs(Cs(CsRR)Cs(CsRR)RR)) + other(R) + group(Cs-CsCsHH) + gauche(Cs(Cs(CsRR)CsRR)) + other(R) + group(Cs-CsHHH) + gauche(Cs(Cs(CsRR)RRR)) + other(R) + group(Cs-CsHHH) + gauche(Cs(Cs(CsRR)RRR)) + other(R) + group(Cds- CdsCsH) + gauche(CsOsCdSs) + other(R) + group(Cds-CdsHH) + gauche(CsOsCdSs) + other(R) + radical(RCCJC) + radical(RCCJ)

C7H12(426)

[CH2][CH]CC(C)C=C

96.17

427.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
142.99	122.13	33.26	47.71	73.61	87.22
Thermo group additivity estimation: group(Cs-CsCsHH) + gauche(Cs(Cs(CsRR)Cs(CsRR)RR)) + other(R) + group(Cs-CsCsHH) + gauche(Cs(Cs(CsRR)Cs(CsRR)RR)) + other(R) + group(Cs-CsCsHH) + gauche(Cs(Cs(CsRR)Cs(CsRR)RR)) + other(R) + group(Cs-CsCsHH) + gauche(Cs(Cs(CsRR)CsRR)) + other(R) + group(Cs-CsCsHH) + gauche(Cs(Cs(CsRR)CsRR)) + other(R) + group(Cs-CsHHH) + gauche(Cs(Cs(CsRR)RRR)) + other(R) + group(Cs-CsHHH) + gauche(Cs(Cs(CsRR)RRR)) + other(R) + radical(RCCJC) + radical(RCCJC) + radical(RCCJ) + radical(RCCJCC)

C7H12(427)

[CH2][CH]CC[CH][CH]C

96.17

428.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
144.20	118.33	34.83	49.09	74.51	89.28
Thermo group additivity estimation: group(Cs-CsCsCsH) + gauche(Cs(Cs(CsRR)CsCsR)) + other(R) + group(Cs-CsCsHH) + gauche(Cs(Cs(CsCsR)Cs(CsRR)RR)) + other(R) + group(Cs-CsCsHH) + gauche(Cs(Cs(CsRR)Cs(CsRR)RR)) + other(R) + group(Cs-CsCsHH) + gauche(Cs(Cs(CsRR)CsRR)) + other(R) + group(Cs-CsHHH) + gauche(Cs(Cs(CsCsR)RRR)) + other(R) + group(Cs-CsHHH) + gauche(Cs(Cs(CsCsR)RRR)) + other(R) + group(Cs- CsHHH) + gauche(Cs(Cs(CsRR)RRR)) + other(R) + radical(Isobutyl) + radical(Isobutyl) + radical(RCCJCC) + radical(RCCJC)

C7H12(428)

[CH2]C([CH2])C[CH][CH]C

96.17

429.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
145.00	117.57	34.93	50.00	74.94	88.27
Thermo group additivity estimation: group(Cs-CsCsCsH) + gauche(Cs(Cs(CsRR)Cs(CsRR)CsR)) + other(R) + group(Cs-CsCsHH) + gauche(Cs(Cs(CsCsR)Cs(CsRR)RR)) + other(R) + group(Cs-CsCsHH) + gauche(Cs(Cs(CsCsR)CsRR)) + other(R) + group(Cs-CsCsHH) + gauche(Cs(Cs(CsRR)CsRR)) + other(R) + group(Cs-CsHHH) + gauche(Cs(Cs(CsCsR)RRR)) + other(R) + group(Cs-CsHHH) + gauche(Cs(Cs(CsRR)RRR)) + other(R) + group(Cs- CsHHH) + gauche(Cs(Cs(CsRR)RRR)) + other(R) + radical(RCCJ) + radical(RCCJC) + radical(Isobutyl) + radical(Cs_S)

C7H12(429)

[CH2][CH]CC([CH2])[CH]C

96.17

430.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
146.21	113.77	35.89	51.54	75.86	90.08
Thermo group additivity estimation: group(Cs-CsCsCsH) + gauche(Cs(Cs(CsCsR)Cs(CsRR)CsR)) + other(R) + group(Cs-CsCsCsH) + gauche(Cs(Cs(CsCsR)CsCsR)) + other(R) + group(Cs-CsCsHH) + gauche(Cs(Cs(CsCsR)CsRR)) + other(R) + group(Cs-CsHHH) + gauche(Cs(Cs(CsCsR)RRR)) + other(R) + group(Cs-CsHHH) + gauche(Cs(Cs(CsCsR)RRR)) + other(R) + group(Cs-CsHHH) + gauche(Cs(Cs(CsCsR)RRR)) + other(R) + group(Cs- CsHHH) + gauche(Cs(Cs(CsRR)RRR)) + other(R) + radical(Cs_S) + radical(Isobutyl) + radical(Isobutyl) + radical(Isobutyl)

C7H12(430)

[CH2]C([CH2])C([CH2])[CH]C

96.17

431.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
13.26	97.50	33.91	51.47	76.74	88.77
Thermo group additivity estimation: group(Cs-(Cds-Cds)CsCsH) + gauche(Cs(CsCsRR)) + other(R) + group(Cs-(Cds-Cds)CsHH) + gauche(Cs(Cs(CsRR)RRR)) + other(R) + group(Cs-CsHHH) + gauche(Cs(Cs(CsRR)RRR)) + other(R) + group(Cds-CdsCsH) + gauche(CsOsCdSs) + other(R) + group(Cds-CdsCsH) + gauche(CsOsCdSs) + other(R) + group(Cds-CdsHH) + gauche(CsOsCdSs) + other(R) + group(Cds-CdsHH) + gauche(CsOsCdSs) + other(R)

C7H12(431)

C=CCC(C)C=C

96.17

432.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
82.55	98.53	31.17	49.65	76.89	90.48
Thermo group additivity estimation: group(Cs-CsCsCsH) + other(R) + group(Cs- CsCsCsH) + other(R) + group(Cs-CsCsHH) + other(R) + group(Cs-CsCsHH) + other(R) + group(Cs-CsCsHH) + other(R) + group(Cs-CsHHH) + other(R) + group(Cs-CsHHH) + other(R) + ring(Cyclobutane) + radical(Isobutyl) + radical(Cs_S)

C7H12(432)

[CH2]C1CC([CH]C)C1

96.17

433.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
82.55	98.53	31.17	49.65	76.89	90.48
Thermo group additivity estimation: group(Cs-CsCsCsH) + other(R) + group(Cs- CsCsCsH) + other(R) + group(Cs-CsCsHH) + other(R) + group(Cs-CsCsHH) + other(R) + group(Cs-CsCsHH) + other(R) + group(Cs-CsHHH) + other(R) + group(Cs-CsHHH) + other(R) + ring(Cyclobutane) + radical(Isobutyl) + radical(Cs_S)

C7H12(433)

[CH2]C1CCC1[CH]C

96.17

434.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
79.00	107.04	34.43	50.83	76.26	87.70
Thermo group additivity estimation: group(Cs-CsCsCsH) + gauche(Cs(Cs(CsRR)CsCsR)) + other(R) + group(Cs-CsCsHH) + gauche(Cs(Cs(CsCsR)CsRR)) + other(R) + group(Cs-(Cds-Cds)CsHH) + gauche(Cs(Cs(CsCsR)RRR)) + other(R) + group(Cs-CsHHH) + gauche(Cs(Cs(CsCsR)RRR)) + other(R) + group(Cs-CsHHH) + gauche(Cs(Cs(CsRR)RRR)) + other(R) + group(Cds- CdsCsH) + gauche(CsOsCdSs) + other(R) + group(Cds-CdsHH) + gauche(CsOsCdSs) + other(R) + radical(RCCJ) + radical(Cs_S)

C7H12(434)

[CH2][CH]C(C)CC=C

96.17

435.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
77.91	105.78	35.31	51.41	76.28	89.71
Thermo group additivity estimation: group(Cs-CsCsCsH) + gauche(Cs(CsCsCsR)) + other(R) + group(Cs-(Cds-Cds)CsHH) + gauche(Cs(Cs(CsCsR)RRR)) + other(R) + group (Cs-CsHHH) + gauche(Cs(Cs(CsCsR)RRR)) + other(R) + group(Cs-CsHHH) + gauche(Cs(Cs(CsCsR)RRR)) + other(R) + group(Cs-(Cds-Cds)HHH) + gauche(Cs(RRRR)) + other(R) + group(Cds-CdsCsH) + gauche(CsOsCdSs) + other(R) + group(Cds-CdsCsH) + gauche(CsOsCdSs) + other(R) + radical(Isobutyl) + radical(Isobutyl)

C7H12(435)

[CH2]C([CH2])CC=CC

96.17

436.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
77.50	109.58	34.17	49.89	75.42	87.82
Thermo group additivity estimation: group(Cs-CsCsHH) + gauche(Cs(Cs(CsRR)CsRR)) + other(R) + group(Cs-CsCsHH) + gauche(Cs(Cs(CsRR)CsRR)) + other(R) + group(Cs -(Cds-Cds)CsHH) + gauche(Cs(Cs(CsRR)RRR)) + other(R) + group(Cs-CsHHH) + gauche(Cs(Cs(CsRR)RRR)) + other(R) + group(Cs-(Cds-Cds)HHH) + gauche(Cs(RRRR)) + other(R) + group(Cds-CdsCsH) + gauche(CsOsCdSs) + other(R) + group(Cds-CdsCsH) + gauche(CsOsCdSs) + other(R) + radical(RCCJ) + radical(RCCJC)

C7H12(436)

[CH2][CH]CCC=CC

96.17

437.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
145.00	117.27	34.67	50.02	74.95	87.42
Thermo group additivity estimation: group(Cs-CsCsCsH) + gauche(Cs(Cs(CsRR)Cs(CsRR)CsR)) + other(R) + group(Cs-CsCsHH) + gauche(Cs(Cs(CsCsR)Cs(CsRR)RR)) + other(R) + group(Cs-CsCsHH) + gauche(Cs(Cs(CsCsR)CsRR)) + other(R) + group(Cs-CsCsHH) + gauche(Cs(Cs(CsRR)CsRR)) + other(R) + group(Cs-CsHHH) + gauche(Cs(Cs(CsCsR)RRR)) + other(R) + group(Cs-CsHHH) + gauche(Cs(Cs(CsRR)RRR)) + other(R) + group(Cs- CsHHH) + gauche(Cs(Cs(CsRR)RRR)) + other(R) + radical(RCCJ) + radical(Cs_S) + radical(RCCJC) + radical(RCCJ)

C7H12(437)

[CH2][CH]CC(C)[CH][CH2]

96.17

438.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
146.21	113.47	35.69	51.51	75.94	89.24
Thermo group additivity estimation: group(Cs-CsCsCsH) + gauche(Cs(Cs(CsCsR)Cs(CsRR)CsR)) + other(R) + group(Cs-CsCsCsH) + gauche(Cs(Cs(CsCsR)CsCsR)) + other(R) + group(Cs-CsCsHH) + gauche(Cs(Cs(CsCsR)CsRR)) + other(R) + group(Cs-CsHHH) + gauche(Cs(Cs(CsCsR)RRR)) + other(R) + group(Cs-CsHHH) + gauche(Cs(Cs(CsCsR)RRR)) + other(R) + group(Cs-CsHHH) + gauche(Cs(Cs(CsCsR)RRR)) + other(R) + group(Cs- CsHHH) + gauche(Cs(Cs(CsRR)RRR)) + other(R) + radical(RCCJ) + radical(Isobutyl) + radical(Cs_S) + radical(Isobutyl)

C7H12(438)

[CH2][CH]C(C)C([CH2])[CH2]

96.17

439.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
82.96	95.12	31.86	50.83	77.44	92.19
Thermo group additivity estimation: group(Cs-CsCsCsH) + other(R) + group(Cs- CsCsCsH) + other(R) + group(Cs-CsCsCsH) + other(R) + group(Cs-CsCsHH) + other(R) + group(Cs-CsHHH) + other(R) + group(Cs-CsHHH) + other(R) + group(Cs-CsHHH) + other(R) + ring(Cyclobutane) + radical(Isobutyl) + radical(Isobutyl)

C7H12(439)

[CH2]C1CC(C)C1[CH2]

96.17

440.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
82.96	95.12	31.86	50.83	77.44	92.19
Thermo group additivity estimation: group(Cs-CsCsCsH) + other(R) + group(Cs- CsCsCsH) + other(R) + group(Cs-CsCsCsH) + other(R) + group(Cs-CsCsHH) + other(R) + group(Cs-CsHHH) + other(R) + group(Cs-CsHHH) + other(R) + group(Cs-CsHHH) + other(R) + ring(Cyclobutane) + radical(Isobutyl) + radical(Isobutyl)

C7H12(440)

[CH2]C1CC([CH2])C1C

96.17

441.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
36.79	93.48	30.63	45.62	67.88	79.61
Thermo group additivity estimation: group(Cs-CsCsCsH) + gauche(Cs(CsCsCsR)) + other(R) + group(Cs-(Cds-Cds)CsHH) + gauche(Cs(Cs(CsCsR)RRR)) + other(R) + group (Cs-CsHHH) + gauche(Cs(Cs(CsCsR)RRR)) + other(R) + group(Cs-CsHHH) + gauche(Cs(Cs(CsCsR)RRR)) + other(R) + group(Cds-CdsCsH) + gauche(CsOsCdSs) + other(R) + group(Cds-CdsHH) + gauche(CsOsCdSs) + other(R) + radical(Isobutyl)

C6H11(441)

[CH2]C(C)CC=C

83.15

442.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
36.38	97.58	29.91	43.97	67.21	78.48
Thermo group additivity estimation: group(Cs-CsCsHH) + gauche(Cs(Cs(CsRR)CsRR)) + other(R) + group(Cs-CsCsHH) + gauche(Cs(Cs(CsRR)CsRR)) + other(R) + group(Cs -(Cds-Cds)CsHH) + gauche(Cs(Cs(CsRR)RRR)) + other(R) + group(Cs-CsHHH) + gauche(Cs(Cs(CsRR)RRR)) + other(R) + group(Cds-CdsCsH) + gauche(CsOsCdSs) + other(R) + group(Cds-CdsHH) + gauche(CsOsCdSs) + other(R) + radical(RCCJC)

C6H11(442)

C=CCC[CH]C

83.15

443.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
101.57	107.81	29.96	43.13	66.08	78.06
Thermo group additivity estimation: group(Cs-CsCsHH) + gauche(Cs(Cs(CsRR)Cs(CsRR)RR)) + other(R) + group(Cs-CsCsHH) + gauche(Cs(Cs(CsRR)Cs(CsRR)RR)) + other(R) + group(Cs-CsCsHH) + gauche(Cs(Cs(CsRR)CsRR)) + other(R) + group(Cs-CsCsHH) + gauche(Cs(Cs(CsRR)CsRR)) + other(R) + group(Cs-CsHHH) + gauche(Cs(Cs(CsRR)RRR)) + other(R) + group(Cs-CsHHH) + gauche(Cs(Cs(CsRR)RRR)) + other(R) + radical(RCCJ) + radical(RCCJC) + radical(RCCJC)

C6H11(443)

[CH2][CH]CC[CH]C

83.15

444.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
102.78	104.01	31.18	44.66	66.89	80.01
Thermo group additivity estimation: group(Cs-CsCsCsH) + gauche(Cs(Cs(CsRR)CsCsR)) + other(R) + group(Cs-CsCsHH) + gauche(Cs(Cs(CsCsR)Cs(CsRR)RR)) + other(R) + group(Cs-CsCsHH) + gauche(Cs(Cs(CsRR)CsRR)) + other(R) + group(Cs-CsHHH) + gauche(Cs(Cs(CsCsR)RRR)) + other(R) + group(Cs-CsHHH) + gauche(Cs(Cs(CsCsR)RRR)) + other(R) + group(Cs- CsHHH) + gauche(Cs(Cs(CsRR)RRR)) + other(R) + radical(Isobutyl) + radical(Isobutyl) + radical(RCCJC)

C6H11(444)

[CH2]C([CH2])C[CH]C

83.15

445.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
102.78	103.71	30.96	44.63	66.98	79.15
Thermo group additivity estimation: group(Cs-CsCsCsH) + gauche(Cs(Cs(CsRR)CsCsR)) + other(R) + group(Cs-CsCsHH) + gauche(Cs(Cs(CsCsR)Cs(CsRR)RR)) + other(R) + group(Cs-CsCsHH) + gauche(Cs(Cs(CsRR)CsRR)) + other(R) + group(Cs-CsHHH) + gauche(Cs(Cs(CsCsR)RRR)) + other(R) + group(Cs-CsHHH) + gauche(Cs(Cs(CsCsR)RRR)) + other(R) + group(Cs- CsHHH) + gauche(Cs(Cs(CsRR)RRR)) + other(R) + radical(Isobutyl) + radical(RCCJC) + radical(RCCJ)

C6H11(445)

[CH2][CH]CC([CH2])C

83.15

446.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
103.99	99.91	31.96	46.29	67.69	81.14
Thermo group additivity estimation: group(Cs-CsCsCsH) + gauche(Cs(Cs(CsCsR)CsCsR)) + other(R) + group(Cs-CsCsCsH) + gauche(Cs(Cs(CsCsR)CsCsR)) + other(R) + group(Cs-CsHHH) + gauche(Cs(Cs(CsCsR)RRR)) + other(R) + group(Cs-CsHHH) + gauche(Cs(Cs(CsCsR)RRR)) + other(R) + group(Cs-CsHHH) + gauche(Cs(Cs(CsCsR)RRR)) + other(R) + group(Cs- CsHHH) + gauche(Cs(Cs(CsCsR)RRR)) + other(R) + radical(Isobutyl) + radical(Isobutyl) + radical(Isobutyl)

C6H11(446)

[CH2]C([CH2])C([CH2])C

83.15

447.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
41.14	84.67	27.25	44.37	68.75	81.51
Thermo group additivity estimation: group(Cs-CsCsCsH) + other(R) + group(Cs- CsCsCsH) + other(R) + group(Cs-CsCsHH) + other(R) + group(Cs-CsCsHH) + other(R) + group(Cs-CsHHH) + other(R) + group(Cs-CsHHH) + other(R) + ring(Cyclobutane) + radical(Isobutyl)

C6H11(447)

[CH2]C1CC(C)C1

83.15

448.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
54.99	96.20	32.55	48.11	71.47	84.95
Thermo group additivity estimation: group(Cs-CsCsCsH) + gauche(Cs(Cs(CsCsR)CsCsR)) + other(R) + group(Cs-CsCsCsH) + gauche(Cs(Cs(CsCsR)CsCsR)) + other(R) + group(Cs-CsHHH) + gauche(Cs(Cs(CsCsR)RRR)) + other(R) + group(Cs-CsHHH) + gauche(Cs(Cs(CsCsR)RRR)) + other(R) + group(Cs-CsHHH) + gauche(Cs(Cs(CsCsR)RRR)) + other(R) + group(Cs- CsHHH) + gauche(Cs(Cs(CsCsR)RRR)) + other(R) + radical(Isobutyl) + radical(Isobutyl)

C6H12(448)

[CH2]C([CH2])C(C)C

84.16

449.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
53.78	100.00	31.64	46.44	70.83	83.09
Thermo group additivity estimation: group(Cs-CsCsCsH) + gauche(Cs(Cs(CsRR)CsCsR)) + other(R) + group(Cs-CsCsHH) + gauche(Cs(Cs(CsCsR)Cs(CsRR)RR)) + other(R) + group(Cs-CsCsHH) + gauche(Cs(Cs(CsRR)CsRR)) + other(R) + group(Cs-CsHHH) + gauche(Cs(Cs(CsCsR)RRR)) + other(R) + group(Cs-CsHHH) + gauche(Cs(Cs(CsCsR)RRR)) + other(R) + group(Cs- CsHHH) + gauche(Cs(Cs(CsRR)RRR)) + other(R) + radical(RCCJC) + radical(RCCJ)

C6H12(449)

[CH2][CH]CC(C)C

84.16

450.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
-12.21	89.76	31.22	47.46	71.69	83.42
Thermo group additivity estimation: group(Cs-CsCsCsH) + gauche(Cs(CsCsCsR)) + other(R) + group(Cs-(Cds-Cds)CsHH) + gauche(Cs(Cs(CsCsR)RRR)) + other(R) + group (Cs-CsHHH) + gauche(Cs(Cs(CsCsR)RRR)) + other(R) + group(Cs-CsHHH) + gauche(Cs(Cs(CsCsR)RRR)) + other(R) + group(Cds-CdsCsH) + gauche(CsOsCdSs) + other(R) + group(Cds-CdsHH) + gauche(CsOsCdSs) + other(R)

C6H12(450)

C=CCC(C)C

84.16

451.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
76.06	90.31	29.15	42.11	60.93	69.73
Thermo group additivity estimation: group(Cs-(Cds-Cds)(Cds-Cds)HH) + gauche(Cs(RRRR)) + other(R) + group(Cs-(Cds-Cds)HHH) + gauche(Cs(RRRR)) + other(R) + group(Cds-CdsCsCs) + gauche(Cd(CsCs)) + other(R) + group(Cds-CdsCsH) + gauche(CsOsCdSs) + other(R) + group(Cds-CdsHH) + gauche(CsOsCdSs) + other(R) + group(Cds-CdsHH) + gauche(CsOsCdSs) + other(R) + radical(Cds_P)

C6H9(451)

[CH]=C(C)CC=C

81.14

452.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
74.44	91.76	28.12	40.67	60.18	69.15
Thermo group additivity estimation: group(Cs-(Cds-Cds)(Cds-Cds)HH) + gauche(Cs(RRRR)) + other(R) + group(Cs-(Cds-Cds)HHH) + gauche(Cs(RRRR)) + other(R) + group(Cds-CdsCsH) + gauche(CsOsCdSs) + other(R) + group(Cds-CdsCsH) + gauche(CsOsCdSs) + other(R) + group(Cds-CdsCsH) + gauche(CsOsCdSs) + other(R) + group(Cds-CdsHH) + gauche(CsOsCdSs) + other(R) + radical(Cds_S)

C6H9(452)

C=CCC=[C]C

81.14

453.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
139.33	101.97	28.43	39.76	59.06	68.87
Thermo group additivity estimation: group(Cs-CsCsHH) + gauche(Cs(CsCsRR)) + other(R) + group(Cs-(Cds-Cds)CsHH) + gauche(Cs(Cs(CsRR)RRR)) + other(R) + group (Cs-CsHHH) + gauche(Cs(Cs(CsRR)RRR)) + other(R) + group(Cs-(Cds-Cds)HHH) + gauche(Cs(RRRR)) + other(R) + group(Cds-CdsCsH) + gauche(CsOsCdSs) + other(R) + group(Cds-CdsCsH) + gauche(CsOsCdSs) + other(R) + radical(RCCJ) + radical(RCCJC) + radical(Cds_S)

C6H9(453)

[CH2][CH]CC=[C]C

81.14

454.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
139.99	98.17	29.42	41.38	59.92	70.76
Thermo group additivity estimation: group(Cs-(Cds-Cds)CsCsH) + gauche(Cs(CsCsRR)) + other(R) + group(Cs-CsHHH) + gauche(Cs(Cs(CsRR)RRR)) + other(R) + group(Cs-CsHHH) + gauche(Cs(Cs(CsRR)RRR)) + other(R) + group(Cs-(Cds- Cds)HHH) + gauche(Cs(RRRR)) + other(R) + group(Cds-CdsCsH) + gauche(CsOsCdSs) + other(R) + group(Cds-CdsCsH) + gauche(CsOsCdSs) + other(R) + radical(Isobutyl) + radical(Isobutyl) + radical(Cds_S)

C6H9(454)

[CH2]C([CH2])C=[C]C

81.14

455.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
140.95	100.52	29.48	41.22	59.85	69.45
Thermo group additivity estimation: group(Cs-CsCsHH) + gauche(Cs(CsCsRR)) + other(R) + group(Cs-(Cds-Cds)CsHH) + gauche(Cs(Cs(CsRR)RRR)) + other(R) + group (Cs-CsHHH) + gauche(Cs(Cs(CsRR)RRR)) + other(R) + group(Cs-(Cds-Cds)HHH) + gauche(Cs(RRRR)) + other(R) + group(Cds-CdsCsCs) + gauche(Cd(Cs(CsRR)Cs)) + other(R) + group(Cds-CdsHH) + gauche(CsOsCdSs) + other(R) + radical(Cds_P) + radical(RCCJ) + radical(RCCJC)

C6H9(455)

[CH]=C(C)C[CH][CH2]

81.14

456.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
142.61	96.72	30.47	42.83	60.68	71.35
Thermo group additivity estimation: group(Cs-(Cds-Cds)CsCsH) + gauche(Cs(CsCsRR)) + other(R) + group(Cs-CsHHH) + gauche(Cs(Cs(CsRR)RRR)) + other(R) + group(Cs-CsHHH) + gauche(Cs(Cs(CsRR)RRR)) + other(R) + group(Cs-(Cds- Cds)HHH) + gauche(Cs(RRRR)) + other(R) + group(Cds-CdsCsCs) + gauche(Cd(Cs(CsCsR)Cs)) + other(R) + group(Cds-CdsHH) + gauche(CsOsCdSs) + other(R) + radical(Cds_P) + radical(Isobutyl) + radical(Isobutyl)

C6H9(456)

[CH]=C(C)C([CH2])[CH2]

81.14

457.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
83.51	95.33	30.66	44.16	64.15	75.87
Thermo group additivity estimation: group(Cs-(Cds-Cds)CsCsH) + gauche(Cs(CsCsRR)) + other(R) + group(Cs-CsHHH) + gauche(Cs(Cs(CsRR)RRR)) + other(R) + group(Cs-CsHHH) + gauche(Cs(Cs(CsRR)RRR)) + other(R) + group(Cs-(Cds- Cds)HHH) + gauche(Cs(RRRR)) + other(R) + group(Cds-CdsCsCs) + gauche(Cd(Cs(CsCsR)Cs)) + other(R) + group(Cds-CdsHH) + gauche(CsOsCdSs) + other(R) + radical(Isobutyl) + radical(Isobutyl)

C6H10(457)

[CH2]C([CH2])C(=C)C

82.14

458.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
81.85	99.13	29.60	42.51	63.48	73.88
Thermo group additivity estimation: group(Cs-CsCsHH) + gauche(Cs(CsCsRR)) + other(R) + group(Cs-(Cds-Cds)CsHH) + gauche(Cs(Cs(CsRR)RRR)) + other(R) + group (Cs-CsHHH) + gauche(Cs(Cs(CsRR)RRR)) + other(R) + group(Cs-(Cds-Cds)HHH) + gauche(Cs(RRRR)) + other(R) + group(Cds-CdsCsCs) + gauche(Cd(Cs(CsRR)Cs)) + other(R) + group(Cds-CdsHH) + gauche(CsOsCdSs) + other(R) + radical(RCCJ) + radical(RCCJC)

C6H10(458)

[CH2][CH]CC(=C)C

82.14

459.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
16.96	88.92	29.33	43.45	64.36	74.27
Thermo group additivity estimation: group(Cs-(Cds-Cds)(Cds-Cds)HH) + gauche(Cs(RRRR)) + other(R) + group(Cs-(Cds-Cds)HHH) + gauche(Cs(RRRR)) + other(R) + group(Cds-CdsCsCs) + gauche(Cd(CsCs)) + other(R) + group(Cds-CdsCsH) + gauche(CsOsCdSs) + other(R) + group(Cds-CdsHH) + gauche(CsOsCdSs) + other(R) + group(Cds-CdsHH) + gauche(CsOsCdSs) + other(R)

C6H10(459)

C=CCC(=C)C

82.14

460.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
85.78	97.20	30.04	43.78	64.08	75.80
Thermo group additivity estimation: group(Cs-CsCsCsH) + gauche(Cs(CsCsCsR)) + other(R) + group(Cs-(Cds-Cds)CsHH) + gauche(Cs(Cs(CsCsR)RRR)) + other(R) + group (Cs-CsHHH) + gauche(Cs(Cs(CsCsR)RRR)) + other(R) + group(Cs-CsHHH) + gauche(Cs(Cs(CsCsR)RRR)) + other(R) + group(Cds-CdsCsH) + gauche(CsOsCdSs) + other(R) + group(Cds-CdsHH) + gauche(CsOsCdSs) + other(R) + radical(Isobutyl) + radical(Isobutyl)

C6H10(460)

[CH2]C([CH2])CC=C

82.14

461.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
85.37	100.99	29.09	42.12	63.42	73.91
Thermo group additivity estimation: group(Cs-CsCsHH) + gauche(Cs(Cs(CsRR)CsRR)) + other(R) + group(Cs-CsCsHH) + gauche(Cs(Cs(CsRR)CsRR)) + other(R) + group(Cs -(Cds-Cds)CsHH) + gauche(Cs(Cs(CsRR)RRR)) + other(R) + group(Cs-CsHHH) + gauche(Cs(Cs(CsRR)RRR)) + other(R) + group(Cds-CdsCsH) + gauche(CsOsCdSs) + other(R) + group(Cds-CdsHH) + gauche(CsOsCdSs) + other(R) + radical(RCCJ) + radical(RCCJC)

C6H10(461)

[CH2][CH]CCC=C

82.14

462.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
150.57	109.85	29.05	41.25	62.40	73.33
Thermo group additivity estimation: group(Cs-CsCsHH) + gauche(Cs(Cs(CsRR)Cs(CsRR)RR)) + other(R) + group(Cs-CsCsHH) + gauche(Cs(Cs(CsRR)Cs(CsRR)RR)) + other(R) + group(Cs-CsCsHH) + gauche(Cs(Cs(CsRR)CsRR)) + other(R) + group(Cs-CsCsHH) + gauche(Cs(Cs(CsRR)CsRR)) + other(R) + group(Cs-CsHHH) + gauche(Cs(Cs(CsRR)RRR)) + other(R) + group(Cs-CsHHH) + gauche(Cs(Cs(CsRR)RRR)) + other(R) + radical(RCCJ) + radical(RCCJ) + radical(RCCJC) + radical(RCCJC)

C6H10(462)

[CH2][CH]CC[CH][CH2]

82.14

463.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
151.78	107.43	30.42	42.82	63.15	75.39
Thermo group additivity estimation: group(Cs-CsCsCsH) + gauche(Cs(Cs(CsRR)CsCsR)) + other(R) + group(Cs-CsCsHH) + gauche(Cs(Cs(CsCsR)Cs(CsRR)RR)) + other(R) + group(Cs-CsCsHH) + gauche(Cs(Cs(CsRR)CsRR)) + other(R) + group(Cs-CsHHH) + gauche(Cs(Cs(CsCsR)RRR)) + other(R) + group(Cs-CsHHH) + gauche(Cs(Cs(CsCsR)RRR)) + other(R) + group(Cs- CsHHH) + gauche(Cs(Cs(CsRR)RRR)) + other(R) + radical(Isobutyl) + radical(RCCJ) + radical(Isobutyl) + radical(RCCJC)

C6H10(463)

[CH2][CH]CC([CH2])[CH2]

82.14

464.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
152.99	102.25	31.44	44.30	64.05	77.25
Thermo group additivity estimation: group(Cs-CsCsCsH) + gauche(Cs(Cs(CsCsR)CsCsR)) + other(R) + group(Cs-CsCsCsH) + gauche(Cs(Cs(CsCsR)CsCsR)) + other(R) + group(Cs-CsHHH) + gauche(Cs(Cs(CsCsR)RRR)) + other(R) + group(Cs-CsHHH) + gauche(Cs(Cs(CsCsR)RRR)) + other(R) + group(Cs-CsHHH) + gauche(Cs(Cs(CsCsR)RRR)) + other(R) + group(Cs- CsHHH) + gauche(Cs(Cs(CsCsR)RRR)) + other(R) + radical(Isobutyl) + radical(Isobutyl) + radical(Isobutyl) + radical(Isobutyl)

C6H10(464)

[CH2]C([CH2])C([CH2])[CH2]

82.14

465.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
90.13	87.01	26.66	42.53	64.98	77.69
Thermo group additivity estimation: group(Cs-CsCsCsH) + other(R) + group(Cs- CsCsCsH) + other(R) + group(Cs-CsCsHH) + other(R) + group(Cs-CsCsHH) + other(R) + group(Cs-CsHHH) + other(R) + group(Cs-CsHHH) + other(R) + ring(Cyclobutane) + radical(Isobutyl) + radical(Isobutyl)

C6H10(465)

[CH2]C1CC([CH2])C1

82.14

466.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
90.13	87.01	26.66	42.53	64.98	77.69
Thermo group additivity estimation: group(Cs-CsCsCsH) + other(R) + group(Cs- CsCsCsH) + other(R) + group(Cs-CsCsHH) + other(R) + group(Cs-CsCsHH) + other(R) + group(Cs-CsHHH) + other(R) + group(Cs-CsHHH) + other(R) + ring(Cyclobutane) + radical(Isobutyl) + radical(Isobutyl)

C6H10(466)

[CH2]C1CCC1[CH2]

82.14

467.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
32.30	69.61	20.96	30.41	44.29	51.20
Thermo group additivity estimation: group(Cs-(Cds-Cds)HHH) + gauche(Cs(RRRR)) + other(R) + group(Cs-(Cds-Cds)HHH) + gauche(Cs(RRRR)) + other(R) + group(Cds- CdsCsCs) + gauche(Cd(CsCs)) + other(R) + group(Cds-CdsHH) + gauche(CsOsCdSs) + other(R) + radical(Allyl_P)

C4H7(467)

[CH2]C(=C)C

55.10

468.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
51.86	84.84	25.68	37.24	55.47	64.14
Thermo group additivity estimation: group(Cs-CsCsHH) + gauche(Cs(CsCsRR)) + other(R) + group(Cs-(Cds-Cds)CsHH) + gauche(Cs(Cs(CsRR)RRR)) + other(R) + group (Cs-CsHHH) + gauche(Cs(Cs(CsRR)RRR)) + other(R) + group(Cds-CdsCsH) + gauche(CsOsCdSs) + other(R) + group(Cds-CdsHH) + gauche(CsOsCdSs) + other(R) + radical(Cds_S)

C5H9(468)

C=[C]CCC

69.12

469.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
27.54	79.41	26.06	38.70	56.73	65.55
Thermo group additivity estimation: group(Cs-(Cds-Cds)CsHH) + gauche(Cs(CsRRR)) + other(R) + group(Cs-CsHHH) + gauche(Cs(CsRRR)) + other(R) + group(Cs-(Cds- Cds)HHH) + gauche(Cs(RRRR)) + other(R) + group(Cds-CdsCsCs) + gauche(Cd(Cs(CsRR)Cs)) + other(R) + group(Cds-CdsHH) + gauche(CsOsCdSs) + other(R) + radical(Allyl_P)

C5H9(469)

[CH2]C(=C)CC

69.12

470.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
76.53	82.83	25.29	36.80	53.03	60.89
Thermo group additivity estimation: group(Cs-(Cds-Cds)CsHH) + gauche(Cs(CsRRR)) + other(R) + group(Cs-CsHHH) + gauche(Cs(CsRRR)) + other(R) + group(Cs-(Cds- Cds)HHH) + gauche(Cs(RRRR)) + other(R) + group(Cds-CdsCsCs) + gauche(Cd(Cs(CsRR)Cs)) + other(R) + group(Cds-CdsHH) + gauche(CsOsCdSs) + other(R) + radical(Allyl_P) + radical(RCCJ)

C5H8(470)

[CH2]CC([CH2])=C

68.12

471.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
100.85	88.25	24.94	35.35	51.74	59.56
Thermo group additivity estimation: group(Cs-CsCsHH) + gauche(Cs(CsCsRR)) + other(R) + group(Cs-(Cds-Cds)CsHH) + gauche(Cs(Cs(CsRR)RRR)) + other(R) + group (Cs-CsHHH) + gauche(Cs(Cs(CsRR)RRR)) + other(R) + group(Cds-CdsCsH) + gauche(CsOsCdSs) + other(R) + group(Cds-CdsHH) + gauche(CsOsCdSs) + other(R) + radical(Cds_S) + radical(RCCJ)

C5H8(471)

[CH2]CC[C]=C

68.12

472.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
46.93	94.26	31.21	45.47	67.85	78.46
Thermo group additivity estimation: group(Cs-CsCsHH) + gauche(Cs(Cs(CsRR)CsRR)) + other(R) + group(Cs-CsCsHH) + gauche(Cs(Cs(CsRR)CsRR)) + other(R) + group(Cs -(Cds-Cds)CsHH) + gauche(Cs(Cs(CsRR)RRR)) + other(R) + group(Cs-CsHHH) + gauche(Cs(Cs(CsRR)RRR)) + other(R) + group(Cds-CdsCsH) + gauche(CsOsCdSs) + other(R) + group(Cds-CdsHH) + gauche(CsOsCdSs) + other(R) + radical(Cds_S)

C6H11(472)

C=[C]CCCC

83.15

473.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
22.61	88.83	31.53	46.93	69.13	79.77
Thermo group additivity estimation: group(Cs-CsCsHH) + gauche(Cs(CsCsRR)) + other(R) + group(Cs-(Cds-Cds)CsHH) + gauche(Cs(Cs(CsRR)RRR)) + other(R) + group (Cs-CsHHH) + gauche(Cs(Cs(CsRR)RRR)) + other(R) + group(Cs-(Cds-Cds)HHH) + gauche(Cs(RRRR)) + other(R) + group(Cds-CdsCsCs) + gauche(Cd(Cs(CsRR)Cs)) + other(R) + group(Cds-CdsHH) + gauche(CsOsCdSs) + other(R) + radical(Allyl_P)

C6H11(473)

[CH2]C(=C)CCC

83.15

474.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
82.31	83.17	22.88	32.98	48.06	55.21
Thermo group additivity estimation: group(Cs-(Cds-Cds)(Cds-Cds)HH) + gauche(Cs(RRRR)) + other(R) + group(Cds-CdsCsH) + gauche(CsOsCdSs) + other(R) + group(Cds-CdsCsH) + gauche(CsOsCdSs) + other(R) + group(Cds-CdsHH) + gauche(CsOsCdSs) + other(R) + group(Cds-CdsHH) + gauche(CsOsCdSs) + other(R) + radical(Cds_S)

C5H7(474)

C=[C]CC=C

67.11

475.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
54.08	73.47	24.67	36.15	50.12	57.22
Thermo group additivity estimation: group(Cs-(Cds-Cds)HHH) + gauche(Cs(RRRR)) + other(R) + group(Cds-Cds(Cds-Cds)Cs) + gauche(CsOsCdSs) + other(R) + group(Cds- Cds(Cds-Cds)H) + gauche(CsOsCdSs) + other(R) + group(Cds-CdsHH) + gauche(CsOsCdSs) + other(R) + group(Cds-CdsHH) + gauche(CsOsCdSs) + other(R) + radical(Allyl_P)

C5H7(475)

[CH2]C(=C)C=C

67.11

476.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
113.17	74.86	24.48	34.81	46.66	52.69
Thermo group additivity estimation: group(Cs-(Cds-Cds)HHH) + gauche(Cs(RRRR)) + other(R) + group(Cds-Cds(Cds-Cds)Cs) + gauche(CsOsCdSs) + other(R) + group(Cds- Cds(Cds-Cds)H) + gauche(CsOsCdSs) + other(R) + group(Cds-CdsHH) + gauche(CsOsCdSs) + other(R) + group(Cds-CdsHH) + gauche(CsOsCdSs) + other(R) + radical(Cds_P) + radical(Allyl_P)

C5H6(476)

[CH]=CC([CH2])=C

66.10

477.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
141.40	84.56	22.70	31.63	44.62	50.67
Thermo group additivity estimation: group(Cs-(Cds-Cds)(Cds-Cds)HH) + gauche(Cs(RRRR)) + other(R) + group(Cds-CdsCsH) + gauche(CsOsCdSs) + other(R) + group(Cds-CdsCsH) + gauche(CsOsCdSs) + other(R) + group(Cds-CdsHH) + gauche(CsOsCdSs) + other(R) + group(Cds-CdsHH) + gauche(CsOsCdSs) + other(R) + radical(Cds_S) + radical(Cds_P)

C5H6(477)

[CH]=CC[C]=C

66.10

478.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
74.44	91.76	28.12	40.67	60.18	69.15
Thermo group additivity estimation: group(Cs-(Cds-Cds)(Cds-Cds)HH) + gauche(Cs(RRRR)) + other(R) + group(Cs-(Cds-Cds)HHH) + gauche(Cs(RRRR)) + other(R) + group(Cds-CdsCsH) + gauche(CsOsCdSs) + other(R) + group(Cds-CdsCsH) + gauche(CsOsCdSs) + other(R) + group(Cds-CdsCsH) + gauche(CsOsCdSs) + other(R) + group(Cds-CdsHH) + gauche(CsOsCdSs) + other(R) + radical(Cds_S)

C6H9(478)

C=[C]CC=CC

81.14

479.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
46.21	82.06	29.88	43.86	62.15	71.18
Thermo group additivity estimation: group(Cs-(Cds-Cds)HHH) + gauche(Cs(RRRR)) + other(R) + group(Cs-(Cds-Cds)HHH) + gauche(Cs(RRRR)) + other(R) + group(Cds-Cds (Cds-Cds)Cs) + gauche(CsOsCdSs) + other(R) + group(Cds-CdsCsH) + gauche(CsOsCdSs) + other(R) + group(Cds-Cds(Cds-Cds)H) + gauche(CsOsCdSs) + other(R) + group(Cds-CdsHH) + gauche(CsOsCdSs) + other(R) + radical(Allyl_P)

C6H9(479)

[CH2]C(=C)C=CC

81.14

480.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
72.15	101.99	33.90	49.43	72.97	83.75
Thermo group additivity estimation: group(Cs-CsCsHH) + gauche(Cs(CsCsRR)) + other(R) + group(Cs-(Cds-Cds)CsHH) + gauche(Cs(Cs(CsRR)RRR)) + other(R) + group(Cs-(Cds-Cds)CsHH) + gauche(Cs(Cs(CsRR)RRR)) + other(R) + group(Cds-CdsCsH) + gauche(CsOsCdSs) + other(R) + group(Cds-CdsCsH) + gauche(CsOsCdSs) + other(R) + group(Cds-CdsHH) + gauche(CsOsCdSs) + other(R) + group(Cds-CdsHH) + gauche(CsOsCdSs) + other(R) + radical(Cds_S)

C7H11(480)

C=[C]CCCC=C

95.16

481.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
47.83	96.56	34.22	50.90	74.21	85.10
Thermo group additivity estimation: group(Cs-(Cds-Cds)CsHH) + gauche(Cs(CsRRR)) + other(R) + group(Cs-(Cds-Cds)CsHH) + gauche(Cs(CsRRR)) + other(R) + group(Cs -(Cds-Cds)HHH) + gauche(Cs(RRRR)) + other(R) + group(Cds-CdsCsCs) + gauche(Cd(Cs(CsRR)Cs)) + other(R) + group(Cds-CdsCsH) + gauche(CsOsCdSs) + other(R) + group(Cds-CdsHH) + gauche(CsOsCdSs) + other(R) + group(Cds-CdsHH) + gauche(CsOsCdSs) + other(R) + radical(Allyl_P)

C7H11(481)

[CH2]C(=C)CCC=C

95.16

482.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
113.02	106.57	34.32	49.54	73.03	84.34
Thermo group additivity estimation: group(Cs-CsCsHH) + gauche(Cs(Cs(CsRR)CsRR)) + other(R) + group(Cs-CsCsHH) + gauche(Cs(Cs(CsRR)CsRR)) + other(R) + group(Cs -(Cds-Cds)CsHH) + gauche(Cs(Cs(CsRR)RRR)) + other(R) + group(Cs-CsHHH) + gauche(Cs(Cs(CsRR)RRR)) + other(R) + group(Cs-(Cds-Cds)HHH) + gauche(Cs(RRRR)) + other(R) + group(Cds-CdsCsCs) + gauche(Cd(Cs(CsRR)Cs)) + other(R) + group(Cds- CdsHH) + gauche(CsOsCdSs) + other(R) + radical(Allyl_P) + radical(RCCJCC) + radical(RCCJ)

C7H11(482)

[CH2]C[CH]CC([CH2])=C

95.16

483.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
137.34	111.99	34.04	48.10	71.48	83.10
Thermo group additivity estimation: group(Cs-CsCsHH) + gauche(Cs(Cs(CsRR)Cs(CsRR)RR)) + other(R) + group(Cs-CsCsHH) + gauche(Cs(Cs(CsRR)CsRR)) + other(R) + group(Cs-CsCsHH) + gauche(Cs(Cs(CsRR)CsRR)) + other(R) + group(Cs-(Cds-Cds)CsHH) + gauche(Cs(Cs(CsRR)RRR)) + other(R) + group(Cs-CsHHH) + gauche(Cs(Cs(CsRR)RRR)) + other(R) + group(Cds-CdsCsH) + gauche(CsOsCdSs) + other(R) + group(Cds-CdsHH) + gauche(CsOsCdSs) + other(R) + radical(Cds_S) + radical(RCCJCC) + radical(RCCJ)

C7H11(483)

[CH2]C[CH]CC[C]=C

95.16

484.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
114.68	102.70	35.37	51.53	74.07	85.79
Thermo group additivity estimation: group(Cs-(Cds-Cds)CsCsH) + gauche(Cs(Cs(CsRR)CsRR)) + other(R) + group(Cs-CsCsHH) + gauche(Cs(Cs(CsRR)CsRR)) + other(R) + group(Cs-CsHHH) + gauche(Cs(Cs(CsRR)RRR)) + other(R) + group(Cs-CsHHH) + gauche(Cs(Cs(CsRR)RRR)) + other(R) + group(Cs -(Cds-Cds)HHH) + gauche(Cs(RRRR)) + other(R) + group(Cds-CdsCsCs) + gauche(Cd(Cs(CsCsR)Cs)) + other(R) + group(Cds-CdsHH) + gauche(CsOsCdSs) + other(R) + radical(Isobutyl) + radical(RCCJ) + radical(Allyl_P)

C7H11(484)

[CH2]CC([CH2])C([CH2])=C

95.16

485.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
138.55	108.13	34.93	50.09	72.74	84.38
Thermo group additivity estimation: group(Cs-CsCsCsH) + gauche(Cs(Cs(CsRR)CsCsR)) + other(R) + group(Cs-CsCsHH) + gauche(Cs(Cs(CsCsR)CsRR)) + other(R) + group(Cs-(Cds-Cds)CsHH) + gauche(Cs(Cs(CsCsR)RRR)) + other(R) + group(Cs-CsHHH) + gauche(Cs(Cs(CsCsR)RRR)) + other(R) + group(Cs-CsHHH) + gauche(Cs(Cs(CsRR)RRR)) + other(R) + group(Cds- CdsCsH) + gauche(CsOsCdSs) + other(R) + group(Cds-CdsHH) + gauche(CsOsCdSs) + other(R) + radical(RCCJ) + radical(Isobutyl) + radical(Cds_S)

C7H11(485)

[CH2]CC([CH2])C[C]=C

95.16

486.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
77.83	95.39	31.78	48.89	73.05	84.52
Thermo group additivity estimation: group(Cs-CsCsCsH) + other(R) + group(Cs- CsCsHH) + other(R) + group(Cs-CsCsHH) + other(R) + group(Cs-CsCsHH) + other(R) + group(Cs-(Cds-Cds)CsHH) + other(R) + group(Cds-CdsCsH) + other(R) + group(Cds- CdsHH) + other(R) + ring(Cyclopropane) + radical(Cds_S)

C7H11(486)

C=[C]CCC1CC1

95.16

487.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
53.51	89.96	32.19	50.33	74.38	85.92
Thermo group additivity estimation: group(Cs-CsCsCsH) + other(R) + group(Cs- CsCsHH) + other(R) + group(Cs-CsCsHH) + other(R) + group(Cs-(Cds-Cds)CsHH) + other(R) + group(Cs-(Cds-Cds)HHH) + other(R) + group(Cds-CdsCsCs) + other(R) + group(Cds-CdsHH) + other(R) + ring(Cyclopropane) + radical(Allyl_P)

C7H11(487)

[CH2]C(=C)CC1CC1

95.16

488.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
81.28	94.00	33.37	49.57	71.23	81.34
Thermo group additivity estimation: group(Cs-(Cds-Cds)(Cds-Cds)HH) + gauche(Cs(RRRR)) + other(R) + group(Cs-(Cds-Cds)HHH) + gauche(Cs(RRRR)) + other(R) + group(Cs-(Cds-Cds)HHH) + gauche(Cs(RRRR)) + other(R) + group(Cds- CdsCsCs) + gauche(Cd(CsCs)) + other(R) + group(Cds-CdsCsH) + gauche(CsOsCdSs) + other(R) + group(Cds-CdsCsH) + gauche(CsOsCdSs) + other(R) + group(Cds-CdsHH) + gauche(CsOsCdSs) + other(R) + radical(Allyl_P) + radical(Allyl_P)

C7H10(488)

[CH2]C(=C)C[CH]C=C

94.15

489.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
105.30	99.40	33.00	48.11	70.05	79.98
Thermo group additivity estimation: group(Cs-(Cds-Cds)CsHH) + gauche(Cs(CsRRR)) + other(R) + group(Cs-(Cds-Cds)CsHH) + gauche(Cs(CsRRR)) + other(R) + group(Cs -(Cds-Cds)HHH) + gauche(Cs(RRRR)) + other(R) + group(Cds-CdsCsH) + gauche(CsOsCdSs) + other(R) + group(Cds-CdsCsH) + gauche(CsOsCdSs) + other(R) + group(Cds-CdsCsH) + gauche(CsOsCdSs) + other(R) + group(Cds-CdsHH) + gauche(CsOsCdSs) + other(R) + radical(Allyl_P) + radical(Cds_S)

C7H10(489)

C=[C]CC[CH]C=C

94.15

490.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
95.04	95.88	34.79	49.52	70.57	81.33
Thermo group additivity estimation: group(Cs-(Cds-Cds)(Cds-Cds)CsH) + gauche(Cs(CsRRR)) + other(R) + group(Cs-CsHHH) + gauche(Cs(CsRRR)) + other(R) + group(Cs-(Cds-Cds)HHH) + gauche(Cs(RRRR)) + other(R) + group(Cds-CdsCsCs) + gauche(Cd(Cs(CsRR)Cs)) + other(R) + group(Cds-CdsCsH) + gauche(CsOsCdSs) + other(R) + group(Cds-CdsHH) + gauche(CsOsCdSs) + other(R) + group(Cds-CdsHH) + gauche(CsOsCdSs) + other(R) + radical(Isobutyl) + radical(Allyl_P)

C7H10(490)

[CH2]C(=C)C([CH2])C=C

94.15

491.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
119.15	103.02	32.97	47.71	69.18	80.16
Thermo group additivity estimation: group(Cs-(Cds-Cds)CsCsH) + gauche(Cs(CsCsRR)) + other(R) + group(Cs-(Cds-Cds)CsHH) + gauche(Cs(Cs(CsRR)RRR)) + other(R) + group(Cs-CsHHH) + gauche(Cs(Cs(CsRR)RRR)) + other(R) + group(Cds-CdsCsH) + gauche(CsOsCdSs) + other(R) + group(Cds-CdsCsH) + gauche(CsOsCdSs) + other(R) + group(Cds-CdsHH) + gauche(CsOsCdSs) + other(R) + group(Cds-CdsHH) + gauche(CsOsCdSs) + other(R) + radical(Isobutyl) + radical(Cds_S)

C7H10(491)

[CH2]C(C=C)C[C]=C

94.15

492.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
20.05	77.40	26.84	46.07	73.59	84.86
Thermo group additivity estimation: group(Cs-(Cds-Cds)CsHH) + other(R) + group(Cs-(Cds-Cds)CsHH) + other(R) + group(Cs-(Cds-Cds)(Cds-Cds)HH) + other(R) + group(Cds-CdsCsCs) + other(R) + group(Cds-CdsCsH) + other(R) + group(Cds-CdsCsH) + other(R) + group(Cds-CdsHH) + other(R) + ring(Cyclohexane)

C7H10(492)

C=C1CC=CCC1

94.15

493.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
70.16	99.31	33.56	49.56	72.99	83.97
Thermo group additivity estimation: group(Cs-(Cds-Cds)CsCsH) + gauche(Cs(CsCsRR)) + other(R) + group(Cs-(Cds-Cds)CsHH) + gauche(Cs(Cs(CsRR)RRR)) + other(R) + group(Cs-CsHHH) + gauche(Cs(Cs(CsRR)RRR)) + other(R) + group(Cds-CdsCsH) + gauche(CsOsCdSs) + other(R) + group(Cds-CdsCsH) + gauche(CsOsCdSs) + other(R) + group(Cds-CdsHH) + gauche(CsOsCdSs) + other(R) + group(Cds-CdsHH) + gauche(CsOsCdSs) + other(R) + radical(Cds_S)

C7H11(493)

C=[C]CC(C)C=C

95.16

494.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
46.05	92.16	35.43	51.32	74.46	85.15
Thermo group additivity estimation: group(Cs-(Cds-Cds)(Cds-Cds)CsH) + gauche(Cs(CsRRR)) + other(R) + group(Cs-CsHHH) + gauche(Cs(CsRRR)) + other(R) + group(Cs-(Cds-Cds)HHH) + gauche(Cs(RRRR)) + other(R) + group(Cds-CdsCsCs) + gauche(Cd(Cs(CsRR)Cs)) + other(R) + group(Cds-CdsCsH) + gauche(CsOsCdSs) + other(R) + group(Cds-CdsHH) + gauche(CsOsCdSs) + other(R) + group(Cds-CdsHH) + gauche(CsOsCdSs) + other(R) + radical(Allyl_P)

C7H11(494)

[CH2]C(=C)C(C)C=C

95.16

495.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
110.37	108.28	33.57	48.06	72.10	84.50
Thermo group additivity estimation: group(Cs-CsCsHH) + gauche(Cs(Cs(CsRR)CsRR)) + other(R) + group(Cs-CsCsHH) + gauche(Cs(Cs(CsRR)CsRR)) + other(R) + group(Cs -(Cds-Cds)CsHH) + gauche(Cs(Cs(CsRR)RRR)) + other(R) + group(Cs-CsHHH) + gauche(Cs(Cs(CsRR)RRR)) + other(R) + group(Cs-(Cds-Cds)HHH) + gauche(Cs(RRRR)) + other(R) + group(Cds-CdsCsCs) + gauche(Cd(Cs(CsRR)Cs)) + other(R) + group(Cds- CdsHH) + gauche(CsOsCdSs) + other(R) + radical(RCCJCC) + radical(RCCJC) + radical(Allyl_P)

C7H11(495)

[CH2]C(=C)C[CH][CH]C

95.16

496.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
134.69	113.71	32.64	46.72	70.83	82.90
Thermo group additivity estimation: group(Cs-CsCsHH) + gauche(Cs(Cs(CsRR)Cs(CsRR)RR)) + other(R) + group(Cs-CsCsHH) + gauche(Cs(Cs(CsRR)CsRR)) + other(R) + group(Cs-CsCsHH) + gauche(Cs(Cs(CsRR)CsRR)) + other(R) + group(Cs-(Cds-Cds)CsHH) + gauche(Cs(Cs(CsRR)RRR)) + other(R) + group(Cs-CsHHH) + gauche(Cs(Cs(CsRR)RRR)) + other(R) + group(Cds-CdsCsH) + gauche(CsOsCdSs) + other(R) + group(Cds-CdsHH) + gauche(CsOsCdSs) + other(R) + radical(Cds_S) + radical(RCCJCC) + radical(RCCJC)

C7H11(496)

C=[C]CC[CH][CH]C

95.16

497.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
112.03	103.72	34.62	50.45	73.62	85.17
Thermo group additivity estimation: group(Cs-(Cds-Cds)CsCsH) + gauche(Cs(Cs(CsRR)CsRR)) + other(R) + group(Cs-CsCsHH) + gauche(Cs(Cs(CsRR)CsRR)) + other(R) + group(Cs-CsHHH) + gauche(Cs(Cs(CsRR)RRR)) + other(R) + group(Cs-CsHHH) + gauche(Cs(Cs(CsRR)RRR)) + other(R) + group(Cs -(Cds-Cds)HHH) + gauche(Cs(RRRR)) + other(R) + group(Cds-CdsCsCs) + gauche(Cd(Cs(CsCsR)Cs)) + other(R) + group(Cds-CdsHH) + gauche(CsOsCdSs) + other(R) + radical(Allyl_P) + radical(Cs_S) + radical(Isobutyl)

C7H11(497)

[CH2]C(=C)C([CH2])[CH]C

95.16

498.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
135.90	109.15	34.13	49.09	72.15	83.80
Thermo group additivity estimation: group(Cs-CsCsCsH) + gauche(Cs(Cs(CsRR)CsCsR)) + other(R) + group(Cs-CsCsHH) + gauche(Cs(Cs(CsCsR)CsRR)) + other(R) + group(Cs-(Cds-Cds)CsHH) + gauche(Cs(Cs(CsCsR)RRR)) + other(R) + group(Cs-CsHHH) + gauche(Cs(Cs(CsCsR)RRR)) + other(R) + group(Cs-CsHHH) + gauche(Cs(Cs(CsRR)RRR)) + other(R) + group(Cds- CdsCsH) + gauche(CsOsCdSs) + other(R) + group(Cds-CdsHH) + gauche(CsOsCdSs) + other(R) + radical(Cs_S) + radical(Cds_S) + radical(Isobutyl)

C7H11(498)

[CH2]C([CH]C)C[C]=C

95.16

499.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
69.21	101.16	33.59	48.94	72.58	83.50
Thermo group additivity estimation: group(Cs-(Cds-Cds)CsHH) + gauche(Cs(CsRRR)) + other(R) + group(Cs-(Cds-Cds)CsHH) + gauche(Cs(CsRRR)) + other(R) + group(Cs -(Cds-Cds)HHH) + gauche(Cs(RRRR)) + other(R) + group(Cds-CdsCsH) + gauche(CsOsCdSs) + other(R) + group(Cds-CdsCsH) + gauche(CsOsCdSs) + other(R) + group(Cds-CdsCsH) + gauche(CsOsCdSs) + other(R) + group(Cds-CdsHH) + gauche(CsOsCdSs) + other(R) + radical(Cds_S)

C7H11(499)

C=[C]CCC=CC

95.16

500.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
45.19	95.75	33.96	50.36	73.84	84.78
Thermo group additivity estimation: group(Cs-(Cds-Cds)(Cds-Cds)HH) + gauche(Cs(RRRR)) + other(R) + group(Cs-(Cds-Cds)HHH) + gauche(Cs(RRRR)) + other(R) + group(Cs-(Cds-Cds)HHH) + gauche(Cs(RRRR)) + other(R) + group(Cds- CdsCsCs) + gauche(Cd(CsCs)) + other(R) + group(Cds-CdsCsH) + gauche(CsOsCdSs) + other(R) + group(Cds-CdsCsH) + gauche(CsOsCdSs) + other(R) + group(Cds-CdsHH) + gauche(CsOsCdSs) + other(R) + radical(Allyl_P)

C7H11(500)

[CH2]C(=C)CC=CC

95.16

501.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
112.03	103.42	34.45	50.40	73.75	84.32
Thermo group additivity estimation: group(Cs-(Cds-Cds)CsCsH) + gauche(Cs(Cs(CsRR)CsRR)) + other(R) + group(Cs-CsCsHH) + gauche(Cs(Cs(CsRR)CsRR)) + other(R) + group(Cs-CsHHH) + gauche(Cs(Cs(CsRR)RRR)) + other(R) + group(Cs-CsHHH) + gauche(Cs(Cs(CsRR)RRR)) + other(R) + group(Cs -(Cds-Cds)HHH) + gauche(Cs(RRRR)) + other(R) + group(Cds-CdsCsCs) + gauche(Cd(Cs(CsCsR)Cs)) + other(R) + group(Cds-CdsHH) + gauche(CsOsCdSs) + other(R) + radical(Cs_S) + radical(RCCJ) + radical(Allyl_P)

C7H11(501)

[CH2][CH]C(C)C([CH2])=C

95.16

502.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
135.90	108.85	33.92	49.04	72.28	82.95
Thermo group additivity estimation: group(Cs-CsCsCsH) + gauche(Cs(Cs(CsRR)CsCsR)) + other(R) + group(Cs-CsCsHH) + gauche(Cs(Cs(CsCsR)CsRR)) + other(R) + group(Cs-(Cds-Cds)CsHH) + gauche(Cs(Cs(CsCsR)RRR)) + other(R) + group(Cs-CsHHH) + gauche(Cs(Cs(CsCsR)RRR)) + other(R) + group(Cs-CsHHH) + gauche(Cs(Cs(CsRR)RRR)) + other(R) + group(Cds- CdsCsH) + gauche(CsOsCdSs) + other(R) + group(Cds-CdsHH) + gauche(CsOsCdSs) + other(R) + radical(RCCJ) + radical(Cs_S) + radical(Cds_S)

C7H11(502)

[CH2][CH]C(C)C[C]=C

95.16

503.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
68.95	93.96	29.99	43.48	64.76	75.14
Thermo group additivity estimation: group(Cs-CsCsHH) + gauche(Cs(CsCsRR)) + other(R) + group(Cs-(Cds-Cds)CsHH) + gauche(Cs(Cs(CsRR)RRR)) + other(R) + group (Cs-CsHHH) + gauche(Cs(Cs(CsRR)RRR)) + other(R) + group(Cs-(Cds-Cds)HHH) + gauche(Cs(RRRR)) + other(R) + group(Cds-CdsCsCs) + gauche(Cd(Cs(CsRR)Cs)) + other(R) + group(Cds-CdsHH) + gauche(CsOsCdSs) + other(R) + radical(RCCJC) + radical(Allyl_P)

C6H10(503)

[CH2]C(=C)C[CH]C

82.14

504.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
93.27	99.39	29.36	42.17	63.28	73.72
Thermo group additivity estimation: group(Cs-CsCsHH) + gauche(Cs(Cs(CsRR)CsRR)) + other(R) + group(Cs-CsCsHH) + gauche(Cs(Cs(CsRR)CsRR)) + other(R) + group(Cs -(Cds-Cds)CsHH) + gauche(Cs(Cs(CsRR)RRR)) + other(R) + group(Cs-CsHHH) + gauche(Cs(Cs(CsRR)RRR)) + other(R) + group(Cds-CdsCsH) + gauche(CsOsCdSs) + other(R) + group(Cds-CdsHH) + gauche(CsOsCdSs) + other(R) + radical(RCCJC) + radical(Cds_S)

C6H10(504)

C=[C]CC[CH]C

82.14

505.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
70.61	89.86	30.67	45.20	65.38	76.24
Thermo group additivity estimation: group(Cs-(Cds-Cds)CsCsH) + gauche(Cs(CsCsRR)) + other(R) + group(Cs-CsHHH) + gauche(Cs(Cs(CsRR)RRR)) + other(R) + group(Cs-CsHHH) + gauche(Cs(Cs(CsRR)RRR)) + other(R) + group(Cs-(Cds- Cds)HHH) + gauche(Cs(RRRR)) + other(R) + group(Cds-CdsCsCs) + gauche(Cd(Cs(CsCsR)Cs)) + other(R) + group(Cds-CdsHH) + gauche(CsOsCdSs) + other(R) + radical(Allyl_P) + radical(Isobutyl)

C6H10(505)

[CH2]C(=C)C([CH2])C

82.14

506.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
93.68	95.29	30.33	43.66	64.21	74.80
Thermo group additivity estimation: group(Cs-CsCsCsH) + gauche(Cs(CsCsCsR)) + other(R) + group(Cs-(Cds-Cds)CsHH) + gauche(Cs(Cs(CsCsR)RRR)) + other(R) + group (Cs-CsHHH) + gauche(Cs(Cs(CsCsR)RRR)) + other(R) + group(Cs-CsHHH) + gauche(Cs(Cs(CsCsR)RRR)) + other(R) + group(Cds-CdsCsH) + gauche(CsOsCdSs) + other(R) + group(Cds-CdsHH) + gauche(CsOsCdSs) + other(R) + radical(Isobutyl) + radical(Cds_S)

C6H10(506)

[CH2]C(C)C[C]=C

82.14

507.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
44.69	91.57	30.87	45.54	67.95	78.62
Thermo group additivity estimation: group(Cs-CsCsCsH) + gauche(Cs(CsCsCsR)) + other(R) + group(Cs-(Cds-Cds)CsHH) + gauche(Cs(Cs(CsCsR)RRR)) + other(R) + group (Cs-CsHHH) + gauche(Cs(Cs(CsCsR)RRR)) + other(R) + group(Cs-CsHHH) + gauche(Cs(Cs(CsCsR)RRR)) + other(R) + group(Cds-CdsCsH) + gauche(CsOsCdSs) + other(R) + group(Cds-CdsHH) + gauche(CsOsCdSs) + other(R) + radical(Cds_S)

C6H11(507)

C=[C]CC(C)C

83.15

508.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
21.62	86.15	31.26	47.04	69.18	80.05
Thermo group additivity estimation: group(Cs-(Cds-Cds)CsCsH) + gauche(Cs(CsCsRR)) + other(R) + group(Cs-CsHHH) + gauche(Cs(Cs(CsRR)RRR)) + other(R) + group(Cs-CsHHH) + gauche(Cs(Cs(CsRR)RRR)) + other(R) + group(Cs-(Cds- Cds)HHH) + gauche(Cs(RRRR)) + other(R) + group(Cds-CdsCsCs) + gauche(Cd(Cs(CsCsR)Cs)) + other(R) + group(Cds-CdsHH) + gauche(CsOsCdSs) + other(R) + radical(Allyl_P)

C6H11(508)

[CH2]C(=C)C(C)C

83.15

509.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
103.10	83.87	29.52	41.95	58.36	66.40
Thermo group additivity estimation: group(Cs-(Cds-Cds)HHH) + gauche(Cs(RRRR)) + other(R) + group(Cs-(Cds-Cds)HHH) + gauche(Cs(RRRR)) + other(R) + group(Cds-Cds (Cds-Cds)Cs) + gauche(CsOsCdSs) + other(R) + group(Cds-CdsCsH) + gauche(CsOsCdSs) + other(R) + group(Cds-Cds(Cds-Cds)H) + gauche(CsOsCdSs) + other(R) + group(Cds-CdsHH) + gauche(CsOsCdSs) + other(R) + radical(Allyl_P) + radical(Cds_S)

C6H8(509)

[CH2]C(=C)C=[C]C

80.13

510.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
131.33	93.57	27.64	38.89	56.18	64.40
Thermo group additivity estimation: group(Cs-(Cds-Cds)(Cds-Cds)HH) + gauche(Cs(RRRR)) + other(R) + group(Cs-(Cds-Cds)HHH) + gauche(Cs(RRRR)) + other(R) + group(Cds-CdsCsH) + gauche(CsOsCdSs) + other(R) + group(Cds-CdsCsH) + gauche(CsOsCdSs) + other(R) + group(Cds-CdsCsH) + gauche(CsOsCdSs) + other(R) + group(Cds-CdsHH) + gauche(CsOsCdSs) + other(R) + radical(Cds_S) + radical(Cds_S)

C6H8(510)

C=[C]CC=[C]C

80.13

511.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
105.07	82.11	30.56	43.39	59.13	66.98
Thermo group additivity estimation: group(Cs-(Cds-Cds)HHH) + gauche(Cs(RRRR)) + other(R) + group(Cs-(Cds-Cds)HHH) + gauche(Cs(RRRR)) + other(R) + group(Cds-Cds (Cds-Cds)Cs) + gauche(CsOsCdSs) + other(R) + group(Cds-Cds(Cds-Cds)Cs) + gauche(CsOsCdSs) + other(R) + group(Cds-CdsHH) + gauche(CsOsCdSs) + other(R) + group(Cds-CdsHH) + gauche(CsOsCdSs) + other(R) + radical(Cds_P) + radical(Allyl_P)

C6H8(511)

[CH]=C(C)C([CH2])=C

80.13

512.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
132.95	92.12	28.73	40.27	57.03	64.96
Thermo group additivity estimation: group(Cs-(Cds-Cds)(Cds-Cds)HH) + gauche(Cs(RRRR)) + other(R) + group(Cs-(Cds-Cds)HHH) + gauche(Cs(RRRR)) + other(R) + group(Cds-CdsCsCs) + gauche(Cd(CsCs)) + other(R) + group(Cds-CdsCsH) + gauche(CsOsCdSs) + other(R) + group(Cds-CdsHH) + gauche(CsOsCdSs) + other(R) + group(Cds-CdsHH) + gauche(CsOsCdSs) + other(R) + radical(Cds_P) + radical(Cds_S)

C6H8(512)

[CH]=C(C)C[C]=C

80.13

513.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
73.86	90.73	29.01	41.54	60.60	69.51
Thermo group additivity estimation: group(Cs-(Cds-Cds)(Cds-Cds)HH) + gauche(Cs(RRRR)) + other(R) + group(Cs-(Cds-Cds)HHH) + gauche(Cs(RRRR)) + other(R) + group(Cds-CdsCsCs) + gauche(Cd(CsCs)) + other(R) + group(Cds-CdsCsH) + gauche(CsOsCdSs) + other(R) + group(Cds-CdsHH) + gauche(CsOsCdSs) + other(R) + group(Cds-CdsHH) + gauche(CsOsCdSs) + other(R) + radical(Cds_S)

C6H9(513)

C=[C]CC(=C)C

81.14

514.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
45.98	80.72	30.75	44.73	62.59	71.50
Thermo group additivity estimation: group(Cs-(Cds-Cds)HHH) + gauche(Cs(RRRR)) + other(R) + group(Cs-(Cds-Cds)HHH) + gauche(Cs(RRRR)) + other(R) + group(Cds-Cds (Cds-Cds)Cs) + gauche(CsOsCdSs) + other(R) + group(Cds-Cds(Cds-Cds)Cs) + gauche(CsOsCdSs) + other(R) + group(Cds-CdsHH) + gauche(CsOsCdSs) + other(R) + group(Cds-CdsHH) + gauche(CsOsCdSs) + other(R) + radical(Allyl_P)

C6H9(514)

[CH2]C(=C)C(=C)C

81.14

515.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
77.08	92.57	28.37	41.21	60.55	69.47
Thermo group additivity estimation: group(Cs-(Cds-Cds)CsHH) + gauche(Cs(CsRRR)) + other(R) + group(Cs-(Cds-Cds)CsHH) + gauche(Cs(CsRRR)) + other(R) + group(Cds- CdsCsH) + gauche(CsOsCdSs) + other(R) + group(Cds-CdsCsH) + gauche(CsOsCdSs) + other(R) + group(Cds-CdsHH) + gauche(CsOsCdSs) + other(R) + group(Cds-CdsHH) + gauche(CsOsCdSs) + other(R) + radical(Cds_S)

C6H9(515)

C=[C]CCC=C

81.14

516.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
53.06	87.16	28.74	42.66	61.75	70.83
Thermo group additivity estimation: group(Cs-(Cds-Cds)(Cds-Cds)HH) + gauche(Cs(RRRR)) + other(R) + group(Cs-(Cds-Cds)HHH) + gauche(Cs(RRRR)) + other(R) + group(Cds-CdsCsCs) + gauche(Cd(CsCs)) + other(R) + group(Cds-CdsCsH) + gauche(CsOsCdSs) + other(R) + group(Cds-CdsHH) + gauche(CsOsCdSs) + other(R) + group(Cds-CdsHH) + gauche(CsOsCdSs) + other(R) + radical(Allyl_P)

C6H9(516)

[CH2]C(=C)CC=C

81.14

517.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
117.95	97.38	29.12	41.64	61.00	70.42
Thermo group additivity estimation: group(Cs-CsCsHH) + gauche(Cs(CsCsRR)) + other(R) + group(Cs-(Cds-Cds)CsHH) + gauche(Cs(Cs(CsRR)RRR)) + other(R) + group (Cs-CsHHH) + gauche(Cs(Cs(CsRR)RRR)) + other(R) + group(Cs-(Cds-Cds)HHH) + gauche(Cs(RRRR)) + other(R) + group(Cds-CdsCsCs) + gauche(Cd(Cs(CsRR)Cs)) + other(R) + group(Cds-CdsHH) + gauche(CsOsCdSs) + other(R) + radical(RCCJ) + radical(RCCJC) + radical(Allyl_P)

C6H9(517)

[CH2][CH]CC([CH2])=C

81.14

518.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
142.27	102.80	28.73	40.29	59.40	69.17
Thermo group additivity estimation: group(Cs-CsCsHH) + gauche(Cs(Cs(CsRR)CsRR)) + other(R) + group(Cs-CsCsHH) + gauche(Cs(Cs(CsRR)CsRR)) + other(R) + group(Cs -(Cds-Cds)CsHH) + gauche(Cs(Cs(CsRR)RRR)) + other(R) + group(Cs-CsHHH) + gauche(Cs(Cs(CsRR)RRR)) + other(R) + group(Cds-CdsCsH) + gauche(CsOsCdSs) + other(R) + group(Cds-CdsHH) + gauche(CsOsCdSs) + other(R) + radical(Cds_S) + radical(RCCJ) + radical(RCCJC)

C6H9(518)

[CH2][CH]CC[C]=C

81.14

519.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
119.61	93.58	30.08	43.36	61.60	72.42
Thermo group additivity estimation: group(Cs-(Cds-Cds)CsCsH) + gauche(Cs(CsCsRR)) + other(R) + group(Cs-CsHHH) + gauche(Cs(Cs(CsRR)RRR)) + other(R) + group(Cs-CsHHH) + gauche(Cs(Cs(CsRR)RRR)) + other(R) + group(Cs-(Cds- Cds)HHH) + gauche(Cs(RRRR)) + other(R) + group(Cds-CdsCsCs) + gauche(Cd(Cs(CsCsR)Cs)) + other(R) + group(Cds-CdsHH) + gauche(CsOsCdSs) + other(R) + radical(Isobutyl) + radical(Isobutyl) + radical(Allyl_P)

C6H9(519)

[CH2]C(=C)C([CH2])[CH2]

81.14

520.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
142.68	99.01	29.70	41.85	60.33	70.99
Thermo group additivity estimation: group(Cs-CsCsCsH) + gauche(Cs(CsCsCsR)) + other(R) + group(Cs-(Cds-Cds)CsHH) + gauche(Cs(Cs(CsCsR)RRR)) + other(R) + group (Cs-CsHHH) + gauche(Cs(Cs(CsCsR)RRR)) + other(R) + group(Cs-CsHHH) + gauche(Cs(Cs(CsCsR)RRR)) + other(R) + group(Cds-CdsCsH) + gauche(CsOsCdSs) + other(R) + group(Cds-CdsHH) + gauche(CsOsCdSs) + other(R) + radical(Isobutyl) + radical(Isobutyl) + radical(Cds_S)

C6H9(520)

[CH2]C([CH2])C[C]=C

81.14

521.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
82.07	77.59	30.17	43.93	60.03	68.06
Thermo group additivity estimation: group(Cs-(Cds-Cds)HHH) + gauche(Cs(RRRR)) + other(R) + group(Cs-(Cds-Cds)HHH) + gauche(Cs(RRRR)) + other(R) + group(Cds-Cds (Cds-Cds)Cs) + gauche(CsOsCdSs) + other(R) + group(Cds-Cds(Cds-Cds)Cs) + gauche(CsOsCdSs) + other(R) + group(Cds-CdsHH) + gauche(CsOsCdSs) + other(R) + group(Cds-CdsHH) + gauche(CsOsCdSs) + other(R) + radical(Allyl_P) + radical(Allyl_P)

C6H8(521)

[CH2]C(=C)C([CH2])=C

80.13

522.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
109.95	88.97	28.39	40.75	57.98	66.04
Thermo group additivity estimation: group(Cs-(Cds-Cds)(Cds-Cds)HH) + gauche(Cs(RRRR)) + other(R) + group(Cs-(Cds-Cds)HHH) + gauche(Cs(RRRR)) + other(R) + group(Cds-CdsCsCs) + gauche(Cd(CsCs)) + other(R) + group(Cds-CdsCsH) + gauche(CsOsCdSs) + other(R) + group(Cds-CdsHH) + gauche(CsOsCdSs) + other(R) + group(Cds-CdsHH) + gauche(CsOsCdSs) + other(R) + radical(Allyl_P) + radical(Cds_S)

C6H8(522)

[CH2]C(=C)C[C]=C

80.13

523.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
133.97	93.00	27.94	39.39	56.64	64.71
Thermo group additivity estimation: group(Cs-(Cds-Cds)CsHH) + gauche(Cs(CsRRR)) + other(R) + group(Cs-(Cds-Cds)CsHH) + gauche(Cs(CsRRR)) + other(R) + group(Cds- CdsCsH) + gauche(CsOsCdSs) + other(R) + group(Cds-CdsCsH) + gauche(CsOsCdSs) + other(R) + group(Cds-CdsHH) + gauche(CsOsCdSs) + other(R) + group(Cds-CdsHH) + gauche(CsOsCdSs) + other(R) + radical(Cds_S) + radical(Cds_S)

C6H8(523)

C=[C]CC[C]=C

80.13

524.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
122.96	61.28	12.24	17.04	23.73	27.19
Thermo group additivity estimation: group(Cs-(Cds-Cds)(Cds-Cds)HH) + other(R) + group(Cds-CdsCsH) + other(R) + group(Cds-CdsCsH) + other(R) + ring(Cyclopropene) + radical(cyclopropenyl-vinyl)

C3H3(524)

[C]1=CC1

39.06

525.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
133.21	59.84	14.11	19.68	27.91	32.09
Thermo group additivity estimation: group(Cds-CdsHH) + gauche(CsOsCdSs) + other(R) + group(Cds-CdsHH) + gauche(CsOsCdSs) + other(R) + group(Cdd-CdsCds) + other(R) + radical(CCdJ2_singlet)

C3H2(525)

[C]#C[CH2]

38.05

526.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
120.51	62.42	13.23	16.38	20.99	24.81
Thermo group additivity estimation: group(Cds-CdsHH) + gauche(CsOsCdSs) + other(R) + group(Cds-CdsHH) + gauche(CsOsCdSs) + other(R) + group(Cdd-CdsCds) + other(R) + radical(C=C=CJ) + radical(C=C=CJ)

C3H2(526)

[CH]=C=[CH]

38.05

527.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
84.79	73.55	21.54	31.21	46.89	54.64
Thermo group additivity estimation: group(Cs-(Cds-Cds)HHH) + gauche(Cs(RRRR)) + other(R) + group(Cs-(Cds-Cds)HHH) + gauche(Cs(RRRR)) + other(R) + group(Cds- CdsCsCs) + gauche(Cd(CsCs)) + other(R) + group(Cds-CdsHH) + gauche(CsOsCdSs) + other(R) + radical(AllylJ2_triplet)

C4H6(527)

[CH]=C([CH2])C

54.09

528.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
39.55	69.58	19.49	27.61	39.75	46.99
Thermo group additivity estimation: group(Cs-CtCsHH) + gauche(Cs(CsRRR)) + other(R) + group(Cs-CsHHH) + gauche(Cs(CsRRR)) + other(R) + group(Ct-CtCs) + other(R) + group(Ct-CtH) + other(R)

C#CCC(528)

C#CCC

54.09

529.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
115.88	76.81	20.02	27.67	39.61	45.40
Thermo group additivity estimation: group(Cs-(Cds-Cds)CsHH) + gauche(Cs(CsRRR)) + other(R) + group(Cs-CsHHH) + gauche(Cs(CsRRR)) + other(R) + group(Cds-CdsCsH) + gauche(CsOsCdSs) + other(R) + group(Cds-CdsHH) + gauche(CsOsCdSs) + other(R) + radical(Cds_S) + radical(Cds_P)

C4H6(529)

[CH]=[C]CC

54.09

530.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
80.03	83.35	26.64	39.50	59.32	69.00
Thermo group additivity estimation: group(Cs-(Cds-Cds)CsHH) + gauche(Cs(CsRRR)) + other(R) + group(Cs-CsHHH) + gauche(Cs(CsRRR)) + other(R) + group(Cs-(Cds- Cds)HHH) + gauche(Cs(RRRR)) + other(R) + group(Cds-CdsCsCs) + gauche(Cd(Cs(CsRR)Cs)) + other(R) + group(Cds-CdsHH) + gauche(CsOsCdSs) + other(R) + radical(AllylJ2_triplet)

C5H8(530)

[CH]=C([CH2])CC

68.12

531.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
85.01	82.25	24.83	35.92	52.52	60.44
Thermo group additivity estimation: group(Cs-(Cds-Cds)CsHH) + gauche(Cs(CsRRR)) + other(R) + group(Cs-CsHHH) + gauche(Cs(CsRRR)) + other(R) + group(Cs-(Cds- Cds)HHH) + gauche(Cs(RRRR)) + other(R) + group(Cds-CdsCsH) + gauche(CsOsCdSs) + other(R) + group(Cds-CdsCsH) + gauche(CsOsCdSs) + other(R) + radical(Cds_S) + radical(Allyl_P)

C5H8(531)

[CH2][C]=CCC

68.12

532.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
34.62	79.00	24.96	35.85	52.12	61.21
Thermo group additivity estimation: group(Cs-CsCsHH) + gauche(Cs(CsCsRR)) + other(R) + group(Cs-CtCsHH) + gauche(Cs(Cs(CsRR)RRR)) + other(R) + group(Cs- CsHHH) + gauche(Cs(Cs(CsRR)RRR)) + other(R) + group(Ct-CtCs) + other(R) + group (Ct-CtH) + other(R)

C5H8(532)

C#CCCC

68.12

533.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
110.95	86.23	25.48	35.91	51.99	59.64
Thermo group additivity estimation: group(Cs-CsCsHH) + gauche(Cs(CsCsRR)) + other(R) + group(Cs-(Cds-Cds)CsHH) + gauche(Cs(Cs(CsRR)RRR)) + other(R) + group (Cs-CsHHH) + gauche(Cs(Cs(CsRR)RRR)) + other(R) + group(Cds-CdsCsH) + gauche(CsOsCdSs) + other(R) + group(Cds-CdsHH) + gauche(CsOsCdSs) + other(R) + radical(Cds_P) + radical(Cds_S)

C5H8(533)

[CH]=[C]CCC

68.12

534.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
34.09	79.61	24.43	35.66	52.41	60.39
Thermo group additivity estimation: group(Cs-(Cds-Cds)CsHH) + gauche(Cs(CsRRR)) + other(R) + group(Cs-CsHHH) + gauche(Cs(CsRRR)) + other(R) + group(Cds-CdsCsH) + gauche(CsOsCdSs) + other(R) + group(Cds-CdsHH) + gauche(CsOsCdSs) + other(R) + group(Cdd-CdsCds) + other(R)

C5H8(534)

C=C=CCC

68.12

536.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
134.01	85.67	24.07	34.01	48.84	55.77
Thermo group additivity estimation: group(Cs-(Cds-Cds)CsHH) + gauche(Cs(CsRRR)) + other(R) + group(Cs-CsHHH) + gauche(Cs(CsRRR)) + other(R) + group(Cs-(Cds- Cds)HHH) + gauche(Cs(RRRR)) + other(R) + group(Cds-CdsCsH) + gauche(CsOsCdSs) + other(R) + group(Cds-CdsCsH) + gauche(CsOsCdSs) + other(R) + radical(RCCJ) + radical(Cds_S) + radical(Allyl_P)

C5H7(536)

[CH2][C]=CC[CH2]

67.11

537.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
129.03	86.76	25.88	37.59	55.64	64.33
Thermo group additivity estimation: group(Cs-(Cds-Cds)CsHH) + gauche(Cs(CsRRR)) + other(R) + group(Cs-CsHHH) + gauche(Cs(CsRRR)) + other(R) + group(Cs-(Cds- Cds)HHH) + gauche(Cs(RRRR)) + other(R) + group(Cds-CdsCsCs) + gauche(Cd(Cs(CsRR)Cs)) + other(R) + group(Cds-CdsHH) + gauche(CsOsCdSs) + other(R) + radical(AllylJ2_triplet) + radical(RCCJ)

C5H7(537)

[CH]=C([CH2])C[CH2]

67.11

538.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
83.09	83.02	23.66	33.76	48.72	55.72
Thermo group additivity estimation: group(Cs-(Cds-Cds)CsHH) + gauche(Cs(CsRRR)) + other(R) + group(Cs-CsHHH) + gauche(Cs(CsRRR)) + other(R) + group(Cds-CdsCsH) + gauche(CsOsCdSs) + other(R) + group(Cds-CdsHH) + gauche(CsOsCdSs) + other(R) + group(Cdd-CdsCds) + other(R) + radical(RCCJ)

C5H7(538)

[CH2]CC=C=C

67.11

539.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
159.95	89.64	24.65	34.08	48.18	54.97
Thermo group additivity estimation: group(Cs-CsCsHH) + gauche(Cs(CsCsRR)) + other(R) + group(Cs-(Cds-Cds)CsHH) + gauche(Cs(Cs(CsRR)RRR)) + other(R) + group (Cs-CsHHH) + gauche(Cs(Cs(CsRR)RRR)) + other(R) + group(Cds-CdsCsH) + gauche(CsOsCdSs) + other(R) + group(Cds-CdsHH) + gauche(CsOsCdSs) + other(R) + radical(Cds_S) + radical(Cds_P) + radical(RCCJ)

C5H7(539)

[CH]=[C]CC[CH2]

67.11

540.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
75.10	92.77	32.12	47.72	71.76	83.20
Thermo group additivity estimation: group(Cs-CsCsHH) + gauche(Cs(CsCsRR)) + other(R) + group(Cs-(Cds-Cds)CsHH) + gauche(Cs(Cs(CsRR)RRR)) + other(R) + group (Cs-CsHHH) + gauche(Cs(Cs(CsRR)RRR)) + other(R) + group(Cs-(Cds-Cds)HHH) + gauche(Cs(RRRR)) + other(R) + group(Cds-CdsCsCs) + gauche(Cd(Cs(CsRR)Cs)) + other(R) + group(Cds-CdsHH) + gauche(CsOsCdSs) + other(R) + radical(AllylJ2_triplet)

C6H10(540)

[CH]=C([CH2])CCC

82.14

541.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
80.08	91.67	30.31	44.14	64.97	74.64
Thermo group additivity estimation: group(Cs-CsCsHH) + gauche(Cs(CsCsRR)) + other(R) + group(Cs-(Cds-Cds)CsHH) + gauche(Cs(Cs(CsRR)RRR)) + other(R) + group (Cs-CsHHH) + gauche(Cs(Cs(CsRR)RRR)) + other(R) + group(Cs-(Cds-Cds)HHH) + gauche(Cs(RRRR)) + other(R) + group(Cds-CdsCsH) + gauche(CsOsCdSs) + other(R) + group(Cds-CdsCsH) + gauche(CsOsCdSs) + other(R) + radical(Allyl_P) + radical(Cds_S)

C6H10(541)

[CH2][C]=CCCC

82.14

542.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
29.69	88.42	30.43	44.07	64.53	75.41
Thermo group additivity estimation: group(Cs-CsCsHH) + gauche(Cs(Cs(CsRR)CsRR)) + other(R) + group(Cs-CsCsHH) + gauche(Cs(Cs(CsRR)CsRR)) + other(R) + group(Cs- CtCsHH) + gauche(Cs(Cs(CsRR)RRR)) + other(R) + group(Cs-CsHHH) + gauche(Cs(Cs(CsRR)RRR)) + other(R) + group(Ct-CtCs) + other(R) + group(Ct-CtH) + other(R)

C6H10(542)

C#CCCCC

82.14

543.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
106.02	95.65	30.90	44.19	64.33	73.84
Thermo group additivity estimation: group(Cs-CsCsHH) + gauche(Cs(Cs(CsRR)CsRR)) + other(R) + group(Cs-CsCsHH) + gauche(Cs(Cs(CsRR)CsRR)) + other(R) + group(Cs -(Cds-Cds)CsHH) + gauche(Cs(Cs(CsRR)RRR)) + other(R) + group(Cs-CsHHH) + gauche(Cs(Cs(CsRR)RRR)) + other(R) + group(Cds-CdsCsH) + gauche(CsOsCdSs) + other(R) + group(Cds-CdsHH) + gauche(CsOsCdSs) + other(R) + radical(Cds_P) + radical(Cds_S)

C6H10(543)

[CH]=[C]CCCC

82.14

544.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
29.16	89.03	29.91	43.89	64.84	74.59
Thermo group additivity estimation: group(Cs-CsCsHH) + gauche(Cs(CsCsRR)) + other(R) + group(Cs-(Cds-Cds)CsHH) + gauche(Cs(Cs(CsRR)RRR)) + other(R) + group (Cs-CsHHH) + gauche(Cs(Cs(CsRR)RRR)) + other(R) + group(Cds-CdsCsH) + gauche(CsOsCdSs) + other(R) + group(Cds-CdsHH) + gauche(CsOsCdSs) + other(R) + group(Cdd-CdsCds) + other(R)

C6H10(544)

C=C=CCCC

82.14

545.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
106.57	77.41	25.24	36.96	52.68	60.68
Thermo group additivity estimation: group(Cs-(Cds-Cds)HHH) + gauche(Cs(RRRR)) + other(R) + group(Cds-Cds(Cds-Cds)Cs) + gauche(CsOsCdSs) + other(R) + group(Cds- Cds(Cds-Cds)H) + gauche(CsOsCdSs) + other(R) + group(Cds-CdsHH) + gauche(CsOsCdSs) + other(R) + group(Cds-CdsHH) + gauche(CsOsCdSs) + other(R) + radical(AllylJ2_triplet)

C5H6(545)

[CH]=C([CH2])C=C

66.10

546.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
93.80	76.53	22.66	32.74	46.65	54.71
Thermo group additivity estimation: group(Cs-(Cds-Cds)HHH) + gauche(Cs(RRRR)) + other(R) + group(Cds-CdsCsH) + gauche(CsOsCdSs) + other(R) + group(Cds-Cds(Cds- Cds)H) + gauche(CsOsCdSs) + other(R) + group(Cds-Cds(Cds-Cds)H) + gauche(CsOsCdSs) + other(R) + group(Cds-CdsHH) + gauche(CsOsCdSs) + other(R) + radical(C=CJC=C) + radical(C=CC=CCJ)

C5H6(546)

[CH2][C]=CC=C

66.10

547.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
65.84	75.94	22.05	31.43	44.77	51.42
Thermo group additivity estimation: group(Cs-(Cds-Cds)CtHH) + gauche(Cs(RRRR)) + other(R) + group(Cds-CdsCsH) + gauche(CsOsCdSs) + other(R) + group(Cds-CdsHH) + gauche(CsOsCdSs) + other(R) + group(Ct-CtCs) + other(R) + group(Ct-CtH) + other(R)

C5H6(547)

C#CCC=C

66.10

548.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
141.40	84.56	22.70	31.63	44.62	50.67
Thermo group additivity estimation: group(Cs-(Cds-Cds)(Cds-Cds)HH) + gauche(Cs(RRRR)) + other(R) + group(Cds-CdsCsH) + gauche(CsOsCdSs) + other(R) + group(Cds-CdsCsH) + gauche(CsOsCdSs) + other(R) + group(Cds-CdsHH) + gauche(CsOsCdSs) + other(R) + group(Cds-CdsHH) + gauche(CsOsCdSs) + other(R) + radical(Cds_P) + radical(Cds_S)

C5H6(548)

[CH]=[C]CC=C

66.10

549.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
60.28	73.98	23.03	33.12	45.77	52.06
Thermo group additivity estimation: group(Cds-Cds(Cds-Cds)H) + gauche(CsOsCdSs) + other(R) + group(Cds-Cds(Cds-Cds)H) + gauche(CsOsCdSs) + other(R) + group(Cds- CdsHH) + gauche(CsOsCdSs) + other(R) + group(Cds-CdsHH) + gauche(CsOsCdSs) + other(R) + group(Cdd-CdsCds) + other(R)

C5H6(549)

C=C=CC=C

66.10

551.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
154.50	79.46	24.48	34.69	49.22	57.17
Thermo group additivity estimation: group(Cs-(Cds-Cds)HHH) + gauche(Cs(RRRR)) + other(R) + group(Cds-CdsCsH) + gauche(CsOsCdSs) + other(R) + group(Cds-Cds(Cds- Cds)H) + gauche(CsOsCdSs) + other(R) + group(Cds-Cds(Cds-Cds)H) + gauche(CsOsCdSs) + other(R) + group(Cds-CdsHH) + gauche(CsOsCdSs) + other(R) + radical(AllylJ2_triplet) + radical(C=CJC=C)

C5H5(551)

[CH]=CC=[C][CH2]

65.09

552.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
165.67	78.80	25.05	35.62	49.21	56.15
Thermo group additivity estimation: group(Cs-(Cds-Cds)HHH) + gauche(Cs(RRRR)) + other(R) + group(Cds-Cds(Cds-Cds)Cs) + gauche(CsOsCdSs) + other(R) + group(Cds- Cds(Cds-Cds)H) + gauche(CsOsCdSs) + other(R) + group(Cds-CdsHH) + gauche(CsOsCdSs) + other(R) + group(Cds-CdsHH) + gauche(CsOsCdSs) + other(R) + radical(AllylJ2_triplet) + radical(Cds_P)

C5H5(552)

[CH]=CC(=[CH])[CH2]

65.09

553.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
119.38	75.37	22.84	31.78	42.31	47.54
Thermo group additivity estimation: group(Cds-Cds(Cds-Cds)H) + gauche(CsOsCdSs) + other(R) + group(Cds-Cds(Cds-Cds)H) + gauche(CsOsCdSs) + other(R) + group(Cds- CdsHH) + gauche(CsOsCdSs) + other(R) + group(Cds-CdsHH) + gauche(CsOsCdSs) + other(R) + group(Cdd-CdsCds) + other(R) + radical(Cds_P)

C5H5(553)

[CH]=CC=C=C

65.09

554.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
200.50	85.95	22.49	30.32	41.12	46.15
Thermo group additivity estimation: group(Cs-(Cds-Cds)(Cds-Cds)HH) + gauche(Cs(RRRR)) + other(R) + group(Cds-CdsCsH) + gauche(CsOsCdSs) + other(R) + group(Cds-CdsCsH) + gauche(CsOsCdSs) + other(R) + group(Cds-CdsHH) + gauche(CsOsCdSs) + other(R) + group(Cds-CdsHH) + gauche(CsOsCdSs) + other(R) + radical(Cds_S) + radical(Cds_P) + radical(Cds_P)

C5H5(554)

[CH]=[C]CC=[CH]

65.09

555.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
98.70	86.00	30.45	44.66	64.73	74.63
Thermo group additivity estimation: group(Cs-(Cds-Cds)HHH) + gauche(Cs(RRRR)) + other(R) + group(Cs-(Cds-Cds)HHH) + gauche(Cs(RRRR)) + other(R) + group(Cds-Cds (Cds-Cds)Cs) + gauche(CsOsCdSs) + other(R) + group(Cds-CdsCsH) + gauche(CsOsCdSs) + other(R) + group(Cds-Cds(Cds-Cds)H) + gauche(CsOsCdSs) + other(R) + group(Cds-CdsHH) + gauche(CsOsCdSs) + other(R) + radical(AllylJ2_triplet)

C6H8(555)

[CH]=C([CH2])C=CC

80.13

556.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
94.64	83.27	28.07	40.88	58.50	67.68
Thermo group additivity estimation: group(Cs-(Cds-Cds)CsHH) + gauche(Cs(CsRRR)) + other(R) + group(Cs-CsHHH) + gauche(Cs(CsRRR)) + other(R) + group(Cds-CdsCsH) + gauche(CsOsCdSs) + other(R) + group(Cds-Cds(Cds-Cds)H) + gauche(CsOsCdSs) + other(R) + group(Cds-Cds(Cds-Cds)H) + gauche(CsOsCdSs) + other(R) + group(Cds- CdsHH) + gauche(CsOsCdSs) + other(R) + radical(C=CJC=C) + radical(Allyl_S)

C6H8(556)

[CH2][C]=CC=CC

80.13

557.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
57.97	84.53	27.28	39.12	56.90	65.36
Thermo group additivity estimation: group(Cs-(Cds-Cds)CtHH) + gauche(Cs(RRRR)) + other(R) + group(Cs-(Cds-Cds)HHH) + gauche(Cs(RRRR)) + other(R) + group(Cds- CdsCsH) + gauche(CsOsCdSs) + other(R) + group(Cds-CdsCsH) + gauche(CsOsCdSs) + other(R) + group(Ct-CtCs) + other(R) + group(Ct-CtH) + other(R)

C6H8(557)

C#CCC=CC

80.13

558.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
133.53	93.15	27.87	39.38	56.64	64.64
Thermo group additivity estimation: group(Cs-(Cds-Cds)(Cds-Cds)HH) + gauche(Cs(RRRR)) + other(R) + group(Cs-(Cds-Cds)HHH) + gauche(Cs(RRRR)) + other(R) + group(Cds-CdsCsH) + gauche(CsOsCdSs) + other(R) + group(Cds-CdsCsH) + gauche(CsOsCdSs) + other(R) + group(Cds-CdsCsH) + gauche(CsOsCdSs) + other(R) + group(Cds-CdsHH) + gauche(CsOsCdSs) + other(R) + radical(Cds_P) + radical(Cds_S)

C6H8(558)

[CH]=[C]CC=CC

80.13

559.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
52.41	82.57	28.24	40.82	57.82	66.02
Thermo group additivity estimation: group(Cs-(Cds-Cds)HHH) + gauche(Cs(RRRR)) + other(R) + group(Cds-CdsCsH) + gauche(CsOsCdSs) + other(R) + group(Cds-Cds(Cds- Cds)H) + gauche(CsOsCdSs) + other(R) + group(Cds-Cds(Cds-Cds)H) + gauche(CsOsCdSs) + other(R) + group(Cds-CdsHH) + gauche(CsOsCdSs) + other(R) + group(Cdd-CdsCds) + other(R)

C6H8(559)

C=C=CC=CC

80.13

560.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
121.31	102.29	34.28	48.60	69.55	81.41
Thermo group additivity estimation: group(Cs-CsCsCsH) + gauche(Cs(Cs(CsRR)CsCsR)) + other(R) + group(Cs-CsCsHH) + gauche(Cs(Cs(CsCsR)CsRR)) + other(R) + group(Cs-CtCsHH) + gauche(Cs(Cs(CsCsR)RRR)) + other(R) + group(Cs-CsHHH) + gauche(Cs(Cs(CsCsR)RRR)) + other(R) + group(Cs-CsHHH) + gauche(Cs(Cs(CsRR)RRR)) + other(R) + group(Ct- CtCs) + other(R) + group(Ct-CtH) + other(R) + radical(RCCJ) + radical(Isobutyl)

C7H10(560)

C#CCC([CH2])C[CH2]

94.15

561.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
120.10	106.15	33.28	46.69	68.32	80.08
Thermo group additivity estimation: group(Cs-CsCsHH) + gauche(Cs(Cs(CsRR)Cs(CsRR)RR)) + other(R) + group(Cs-CsCsHH) + gauche(Cs(Cs(CsRR)CsRR)) + other(R) + group(Cs-CsCsHH) + gauche(Cs(Cs(CsRR)CsRR)) + other(R) + group(Cs-CtCsHH) + gauche(Cs(Cs(CsRR)RRR)) + other(R) + group(Cs-CsHHH) + gauche(Cs(Cs(CsRR)RRR)) + other(R) + group(Ct- CtCs) + other(R) + group(Ct-CtH) + other(R) + radical(RCCJCC) + radical(RCCJ)

C7H10(561)

C#CCC[CH]C[CH2]

94.15

562.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
100.32	100.50	34.81	51.69	76.84	88.54
Thermo group additivity estimation: group(Cs-(Cds-Cds)CsHH) + gauche(Cs(CsRRR)) + other(R) + group(Cs-(Cds-Cds)CsHH) + gauche(Cs(CsRRR)) + other(R) + group(Cs -(Cds-Cds)HHH) + gauche(Cs(RRRR)) + other(R) + group(Cds-CdsCsCs) + gauche(Cd(Cs(CsRR)Cs)) + other(R) + group(Cds-CdsCsH) + gauche(CsOsCdSs) + other(R) + group(Cds-CdsHH) + gauche(CsOsCdSs) + other(R) + group(Cds-CdsHH) + gauche(CsOsCdSs) + other(R) + radical(AllylJ2_triplet)

C7H10(562)

[CH]=C([CH2])CCC=C

94.15

563.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
105.30	99.40	33.00	48.11	70.05	79.98
Thermo group additivity estimation: group(Cs-(Cds-Cds)CsHH) + gauche(Cs(CsRRR)) + other(R) + group(Cs-(Cds-Cds)CsHH) + gauche(Cs(CsRRR)) + other(R) + group(Cs -(Cds-Cds)HHH) + gauche(Cs(RRRR)) + other(R) + group(Cds-CdsCsH) + gauche(CsOsCdSs) + other(R) + group(Cds-CdsCsH) + gauche(CsOsCdSs) + other(R) + group(Cds-CdsCsH) + gauche(CsOsCdSs) + other(R) + group(Cds-CdsHH) + gauche(CsOsCdSs) + other(R) + radical(Allyl_P) + radical(Cds_S)

C7H10(563)

[CH2][C]=CCCC=C

94.15

564.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
170.50	109.41	33.12	46.84	68.58	79.39
Thermo group additivity estimation: group(Cs-CsCsHH) + gauche(Cs(Cs(CsRR)CsRR)) + other(R) + group(Cs-CsCsHH) + gauche(Cs(Cs(CsRR)CsRR)) + other(R) + group(Cs -(Cds-Cds)CsHH) + gauche(Cs(Cs(CsRR)RRR)) + other(R) + group(Cs-CsHHH) + gauche(Cs(Cs(CsRR)RRR)) + other(R) + group(Cs-(Cds-Cds)HHH) + gauche(Cs(RRRR)) + other(R) + group(Cds-CdsCsH) + gauche(CsOsCdSs) + other(R) + group(Cds-CdsCsH) + gauche(CsOsCdSs) + other(R) + radical(RCCJ) + radical(Allyl_P) + radical(RCCJCC) + radical(Cds_S)

C7H10(564)

[CH2][C]=CC[CH]C[CH2]

94.15

565.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
165.52	110.50	34.89	50.44	75.40	87.90
Thermo group additivity estimation: group(Cs-CsCsHH) + gauche(Cs(Cs(CsRR)CsRR)) + other(R) + group(Cs-CsCsHH) + gauche(Cs(Cs(CsRR)CsRR)) + other(R) + group(Cs -(Cds-Cds)CsHH) + gauche(Cs(Cs(CsRR)RRR)) + other(R) + group(Cs-CsHHH) + gauche(Cs(Cs(CsRR)RRR)) + other(R) + group(Cs-(Cds-Cds)HHH) + gauche(Cs(RRRR)) + other(R) + group(Cds-CdsCsCs) + gauche(Cd(Cs(CsRR)Cs)) + other(R) + group(Cds- CdsHH) + gauche(CsOsCdSs) + other(R) + radical(RCCJ) + radical(RCCJCC) + radical(AllylJ2_triplet)

C7H10(565)

[CH]=C([CH2])C[CH]C[CH2]

94.15

566.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
171.16	105.54	34.14	48.74	69.90	80.66
Thermo group additivity estimation: group(Cs-(Cds-Cds)CsCsH) + gauche(Cs(Cs(CsRR)CsRR)) + other(R) + group(Cs-CsCsHH) + gauche(Cs(Cs(CsRR)CsRR)) + other(R) + group(Cs-CsHHH) + gauche(Cs(Cs(CsRR)RRR)) + other(R) + group(Cs-CsHHH) + gauche(Cs(Cs(CsRR)RRR)) + other(R) + group(Cs -(Cds-Cds)HHH) + gauche(Cs(RRRR)) + other(R) + group(Cds-CdsCsH) + gauche(CsOsCdSs) + other(R) + group(Cds-CdsCsH) + gauche(CsOsCdSs) + other(R) + radical(Isobutyl) + radical(RCCJ) + radical(Cds_S) + radical(Allyl_P)

C7H10(566)

[CH2][C]=CC([CH2])C[CH2]

94.15

567.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
167.18	106.64	35.99	52.28	76.77	89.20
Thermo group additivity estimation: group(Cs-(Cds-Cds)CsCsH) + gauche(Cs(Cs(CsRR)CsRR)) + other(R) + group(Cs-CsCsHH) + gauche(Cs(Cs(CsRR)CsRR)) + other(R) + group(Cs-CsHHH) + gauche(Cs(Cs(CsRR)RRR)) + other(R) + group(Cs-CsHHH) + gauche(Cs(Cs(CsRR)RRR)) + other(R) + group(Cs -(Cds-Cds)HHH) + gauche(Cs(RRRR)) + other(R) + group(Cds-CdsCsCs) + gauche(Cd(Cs(CsCsR)Cs)) + other(R) + group(Cds-CdsHH) + gauche(CsOsCdSs) + other(R) + radical(Isobutyl) + radical(AllylJ2_triplet) + radical(RCCJ)

C7H10(567)

[CH]=C([CH2])C([CH2])C[CH2]

94.15

568.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
54.91	96.15	33.12	48.04	69.61	80.75
Thermo group additivity estimation: group(Cs-CsCsHH) + gauche(Cs(CsCsRR)) + other(R) + group(Cs-(Cds-Cds)CsHH) + gauche(Cs(Cs(CsRR)RRR)) + other(R) + group (Cs-CtCsHH) + gauche(Cs(Cs(CsRR)RRR)) + other(R) + group(Cds-CdsCsH) + gauche(CsOsCdSs) + other(R) + group(Cds-CdsHH) + gauche(CsOsCdSs) + other(R) + group(Ct-CtCs) + other(R) + group(Ct-CtH) + other(R)

C7H10(568)

C#CCCCC=C

94.15

569.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
120.23	102.90	33.77	48.45	69.86	80.59
Thermo group additivity estimation: group(Cs-(Cds-Cdd-Cd)CsCsH) + gauche(Cs(Cs(CsRR)CsRR)) + other(R) + group(Cs-CsCsHH) + gauche(Cs(Cs(CsRR)CsRR)) + other(R) + group(Cs-CsHHH) + gauche(Cs(Cs(CsRR)RRR)) + other(R) + group(Cs-CsHHH) + gauche(Cs(Cs(CsRR)RRR)) + other(R) + group(Cds- CdsCsH) + gauche(CsOsCdSs) + other(R) + group(Cds-CdsHH) + gauche(CsOsCdSs) + other(R) + group(Cdd-CdsCds) + other(R) + radical(Isobutyl) + radical(RCCJ)

C7H10(569)

[CH2]CC([CH2])C=C=C

94.15

570.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
119.57	106.76	32.69	46.60	68.48	79.31
Thermo group additivity estimation: group(Cs-CsCsHH) + gauche(Cs(Cs(CsRR)CsRR)) + other(R) + group(Cs-CsCsHH) + gauche(Cs(Cs(CsRR)CsRR)) + other(R) + group(Cs -(Cds-Cds)CsHH) + gauche(Cs(Cs(CsRR)RRR)) + other(R) + group(Cs-CsHHH) + gauche(Cs(Cs(CsRR)RRR)) + other(R) + group(Cds-CdsCsH) + gauche(CsOsCdSs) + other(R) + group(Cds-CdsHH) + gauche(CsOsCdSs) + other(R) + group(Cdd-CdsCds) + other(R) + radical(RCCJCC) + radical(RCCJ)

C7H10(570)

[CH2]C[CH]CC=C=C

94.15

571.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
131.24	103.38	33.60	48.16	69.42	79.17
Thermo group additivity estimation: group(Cs-CsCsHH) + gauche(Cs(CsCsRR)) + other(R) + group(Cs-(Cds-Cds)CsHH) + gauche(Cs(Cs(CsRR)RRR)) + other(R) + group(Cs-(Cds-Cds)CsHH) + gauche(Cs(Cs(CsRR)RRR)) + other(R) + group(Cds-CdsCsH) + gauche(CsOsCdSs) + other(R) + group(Cds-CdsCsH) + gauche(CsOsCdSs) + other(R) + group(Cds-CdsHH) + gauche(CsOsCdSs) + other(R) + group(Cds-CdsHH) + gauche(CsOsCdSs) + other(R) + radical(Cds_S) + radical(Cds_P)

C7H10(571)

[CH]=[C]CCCC=C

94.15

572.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
196.44	113.38	33.78	46.77	68.05	78.53
Thermo group additivity estimation: group(Cs-CsCsHH) + gauche(Cs(Cs(CsRR)Cs(CsRR)RR)) + other(R) + group(Cs-CsCsHH) + gauche(Cs(Cs(CsRR)CsRR)) + other(R) + group(Cs-CsCsHH) + gauche(Cs(Cs(CsRR)CsRR)) + other(R) + group(Cs-(Cds-Cds)CsHH) + gauche(Cs(Cs(CsRR)RRR)) + other(R) + group(Cs-CsHHH) + gauche(Cs(Cs(CsRR)RRR)) + other(R) + group(Cds-CdsCsH) + gauche(CsOsCdSs) + other(R) + group(Cds-CdsHH) + gauche(CsOsCdSs) + other(R) + radical(RCCJCC) + radical(Cds_S) + radical(RCCJ) + radical(Cds_P)

C7H10(572)

[CH]=[C]CC[CH]C[CH2]

94.15

573.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
197.65	109.52	34.73	48.81	69.17	79.90
Thermo group additivity estimation: group(Cs-CsCsCsH) + gauche(Cs(Cs(CsRR)CsCsR)) + other(R) + group(Cs-CsCsHH) + gauche(Cs(Cs(CsCsR)CsRR)) + other(R) + group(Cs-(Cds-Cds)CsHH) + gauche(Cs(Cs(CsCsR)RRR)) + other(R) + group(Cs-CsHHH) + gauche(Cs(Cs(CsCsR)RRR)) + other(R) + group(Cs-CsHHH) + gauche(Cs(Cs(CsRR)RRR)) + other(R) + group(Cds- CdsCsH) + gauche(CsOsCdSs) + other(R) + group(Cds-CdsHH) + gauche(CsOsCdSs) + other(R) + radical(Cds_P) + radical(RCCJ) + radical(Isobutyl) + radical(Cds_S)

C7H10(573)

[CH]=[C]CC([CH2])C[CH2]

94.15

574.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
54.38	96.76	32.60	47.86	69.92	79.93
Thermo group additivity estimation: group(Cs-(Cds-Cds)CsHH) + gauche(Cs(CsRRR)) + other(R) + group(Cs-(Cds-Cds)CsHH) + gauche(Cs(CsRRR)) + other(R) + group(Cds- CdsCsH) + gauche(CsOsCdSs) + other(R) + group(Cds-CdsCsH) + gauche(CsOsCdSs) + other(R) + group(Cds-CdsHH) + gauche(CsOsCdSs) + other(R) + group(Cds-CdsHH) + gauche(CsOsCdSs) + other(R) + group(Cdd-CdsCds) + other(R)

C7H10(574)

C=C=CCCC=C

94.15

575.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
106.00	93.90	32.76	51.14	76.94	89.37
Thermo group additivity estimation: group(Cs-CsCsCsH) + other(R) + group(Cs- CsCsHH) + other(R) + group(Cs-CsCsHH) + other(R) + group(Cs-(Cds-Cds)CsHH) + other(R) + group(Cs-(Cds-Cds)HHH) + other(R) + group(Cds-CdsCsCs) + other(R) + group(Cds-CdsHH) + other(R) + ring(Cyclopropane) + radical(AllylJ2_triplet)

C7H10(575)

[CH]=C([CH2])CC1CC1

94.15

576.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
110.98	92.80	30.95	47.56	70.13	80.82
Thermo group additivity estimation: group(Cs-CsCsCsH) + other(R) + group(Cs- CsCsHH) + other(R) + group(Cs-CsCsHH) + other(R) + group(Cs-(Cds-Cds)CsHH) + other(R) + group(Cs-(Cds-Cds)HHH) + other(R) + group(Cds-CdsCsH) + other(R) + group(Cds-CdsCsH) + other(R) + ring(Cyclopropane) + radical(Allyl_P) + radical(Cds_S)

C7H10(576)

[CH2][C]=CCC1CC1

94.15

577.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
60.59	89.55	31.08	47.48	69.78	81.58
Thermo group additivity estimation: group(Cs-CsCsCsH) + other(R) + group(Cs- CsCsHH) + other(R) + group(Cs-CsCsHH) + other(R) + group(Cs-CsCsHH) + other(R) + group(Cs-CtCsHH) + other(R) + group(Ct-CtCs) + other(R) + group(Ct-CtH) + other(R) + ring(Cyclopropane)

C7H10(577)

C#CCCC1CC1

94.15

578.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
136.92	96.78	31.59	47.55	69.59	80.00
Thermo group additivity estimation: group(Cs-CsCsCsH) + other(R) + group(Cs- CsCsHH) + other(R) + group(Cs-CsCsHH) + other(R) + group(Cs-CsCsHH) + other(R) + group(Cs-(Cds-Cds)CsHH) + other(R) + group(Cds-CdsCsH) + other(R) + group(Cds- CdsHH) + other(R) + ring(Cyclopropane) + radical(Cds_P) + radical(Cds_S)

C7H10(578)

[CH]=[C]CCC1CC1

94.15

579.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
60.06	90.16	30.55	47.30	70.04	80.76
Thermo group additivity estimation: group(Cs-CsCsCsH) + other(R) + group(Cs- CsCsHH) + other(R) + group(Cs-CsCsHH) + other(R) + group(Cs-(Cds-Cds)CsHH) + other(R) + group(Cds-CdsCsH) + other(R) + group(Cds-CdsHH) + other(R) + group (Cdd-CdsCds) + other(R) + ring(Cyclopropane)

C7H10(579)

C=C=CCC1CC1

94.15

580.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
101.92	97.18	32.26	46.33	65.85	77.23
Thermo group additivity estimation: group(Cs-(Cds-Cds)CsCsH) + gauche(Cs(CsCsRR)) + other(R) + group(Cs-CtCsHH) + gauche(Cs(Cs(CsRR)RRR)) + other(R) + group(Cs-CsHHH) + gauche(Cs(Cs(CsRR)RRR)) + other(R) + group(Cds- CdsCsH) + gauche(CsOsCdSs) + other(R) + group(Cds-CdsHH) + gauche(CsOsCdSs) + other(R) + group(Ct-CtCs) + other(R) + group(Ct-CtH) + other(R) + radical(Isobutyl)

C7H9(580)

C#CCC([CH2])C=C

93.15

581.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
88.07	93.56	32.28	46.72	66.67	77.06
Thermo group additivity estimation: group(Cs-(Cds-Cds)CsHH) + gauche(Cs(CsRRR)) + other(R) + group(Cs-CtCsHH) + gauche(Cs(CsRRR)) + other(R) + group(Cs-(Cds- Cds)HHH) + gauche(Cs(RRRR)) + other(R) + group(Cds-CdsCsH) + gauche(CsOsCdSs) + other(R) + group(Cds-CdsCsH) + gauche(CsOsCdSs) + other(R) + group(Ct-CtCs) + other(R) + group(Ct-CtH) + other(R) + radical(Allyl_P)

C7H9(581)

C#CCC[CH]C=C

93.15

582.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
138.76	96.84	32.14	46.78	67.02	76.23
Thermo group additivity estimation: group(Cs-(Cds-Cds)(Cds-Cds)HH) + gauche(Cs(RRRR)) + other(R) + group(Cs-(Cds-Cds)HHH) + gauche(Cs(RRRR)) + other(R) + group(Cs-(Cds-Cds)HHH) + gauche(Cs(RRRR)) + other(R) + group(Cds- CdsCsH) + gauche(CsOsCdSs) + other(R) + group(Cds-CdsCsH) + gauche(CsOsCdSs) + other(R) + group(Cds-CdsCsH) + gauche(CsOsCdSs) + other(R) + group(Cds-CdsCsH) + gauche(CsOsCdSs) + other(R) + radical(Allyl_P) + radical(Cds_S) + radical(Allyl_P)

C7H9(582)

[CH2][C]=CC[CH]C=C

93.15

583.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
133.78	97.93	33.96	50.36	73.83	84.78
Thermo group additivity estimation: group(Cs-(Cds-Cds)(Cds-Cds)HH) + gauche(Cs(RRRR)) + other(R) + group(Cs-(Cds-Cds)HHH) + gauche(Cs(RRRR)) + other(R) + group(Cs-(Cds-Cds)HHH) + gauche(Cs(RRRR)) + other(R) + group(Cds- CdsCsCs) + gauche(Cd(CsCs)) + other(R) + group(Cds-CdsCsH) + gauche(CsOsCdSs) + other(R) + group(Cds-CdsCsH) + gauche(CsOsCdSs) + other(R) + group(Cds-CdsHH) + gauche(CsOsCdSs) + other(R) + radical(AllylJ2_triplet) + radical(Allyl_P)

C7H9(583)

[CH]=C([CH2])C[CH]C=C

93.15

584.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
152.52	98.72	33.50	46.85	66.14	76.31
Thermo group additivity estimation: group(Cs-(Cds-Cds)(Cds-Cds)CsH) + gauche(Cs(CsRRR)) + other(R) + group(Cs-CsHHH) + gauche(Cs(CsRRR)) + other(R) + group(Cs-(Cds-Cds)HHH) + gauche(Cs(RRRR)) + other(R) + group(Cds-CdsCsH) + gauche(CsOsCdSs) + other(R) + group(Cds-CdsCsH) + gauche(CsOsCdSs) + other(R) + group(Cds-CdsCsH) + gauche(CsOsCdSs) + other(R) + group(Cds-CdsHH) + gauche(CsOsCdSs) + other(R) + radical(Allyl_P) + radical(Cds_S) + radical(Isobutyl)

C7H9(584)

[CH2][C]=CC([CH2])C=C

93.15

585.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
147.54	99.81	35.31	50.40	73.00	84.83
Thermo group additivity estimation: group(Cs-(Cds-Cds)(Cds-Cds)CsH) + gauche(Cs(CsRRR)) + other(R) + group(Cs-CsHHH) + gauche(Cs(CsRRR)) + other(R) + group(Cs-(Cds-Cds)HHH) + gauche(Cs(RRRR)) + other(R) + group(Cds-CdsCsCs) + gauche(Cd(Cs(CsRR)Cs)) + other(R) + group(Cds-CdsCsH) + gauche(CsOsCdSs) + other(R) + group(Cds-CdsHH) + gauche(CsOsCdSs) + other(R) + group(Cds-CdsHH) + gauche(CsOsCdSs) + other(R) + radical(AllylJ2_triplet) + radical(Isobutyl)

C7H9(585)

[CH]=C([CH2])C([CH2])C=C

93.15

586.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
53.55	73.59	25.31	43.98	70.43	81.02
Thermo group additivity estimation: group(Cs-(Cds-Cds)CsHH) + other(R) + group(Cs-(Cds-Cds)CsHH) + other(R) + group(Cs-(Cds-Cds)(Cds-Cds)HH) + other(R) + group(Cds-CdsCsCs) + other(R) + group(Cds-CdsCsH) + other(R) + group(Cds-CdsCsH) + other(R) + group(Cds-CdsHH) + other(R) + ring(Cyclohexane) + radical(Allyl_S)

C7H9(586)

[CH2]C1=CCC=CC1

93.15

587.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
101.60	96.07	33.10	46.57	66.09	76.23
Thermo group additivity estimation: group(Cs-(Cds-Cds)(Cds-Cds)CsH) + gauche(Cs(CsRRR)) + other(R) + group(Cs-CsHHH) + gauche(Cs(CsRRR)) + other(R) + group(Cds-CdsCsH) + gauche(CsOsCdSs) + other(R) + group(Cds-CdsCsH) + gauche(CsOsCdSs) + other(R) + group(Cds-CdsHH) + gauche(CsOsCdSs) + other(R) + group(Cds-CdsHH) + gauche(CsOsCdSs) + other(R) + group(Cdd-CdsCds) + other(R) + radical(Isobutyl)

C7H9(587)

[CH2]C(C=C)C=C=C

93.15

588.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
87.84	94.19	31.74	46.53	66.91	76.18
Thermo group additivity estimation: group(Cs-(Cds-Cds)(Cds-Cds)HH) + gauche(Cs(RRRR)) + other(R) + group(Cs-(Cds-Cds)HHH) + gauche(Cs(RRRR)) + other(R) + group(Cds-CdsCsH) + gauche(CsOsCdSs) + other(R) + group(Cds-CdsCsH) + gauche(CsOsCdSs) + other(R) + group(Cds-CdsCsH) + gauche(CsOsCdSs) + other(R) + group(Cds-CdsHH) + gauche(CsOsCdSs) + other(R) + group(Cdd-CdsCds) + other(R) + radical(Allyl_P)

C7H9(588)

C=C=CC[CH]C=C

93.15

589.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
164.40	100.79	32.81	46.78	66.57	75.46
Thermo group additivity estimation: group(Cs-(Cds-Cds)CsHH) + gauche(Cs(CsRRR)) + other(R) + group(Cs-(Cds-Cds)CsHH) + gauche(Cs(CsRRR)) + other(R) + group(Cs -(Cds-Cds)HHH) + gauche(Cs(RRRR)) + other(R) + group(Cds-CdsCsH) + gauche(CsOsCdSs) + other(R) + group(Cds-CdsCsH) + gauche(CsOsCdSs) + other(R) + group(Cds-CdsCsH) + gauche(CsOsCdSs) + other(R) + group(Cds-CdsHH) + gauche(CsOsCdSs) + other(R) + radical(Allyl_P) + radical(Cds_S) + radical(Cds_P)

C7H9(589)

[CH]=[C]CC[CH]C=C

93.15

590.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
178.25	104.41	32.78	46.37	65.73	75.62
Thermo group additivity estimation: group(Cs-(Cds-Cds)CsCsH) + gauche(Cs(CsCsRR)) + other(R) + group(Cs-(Cds-Cds)CsHH) + gauche(Cs(Cs(CsRR)RRR)) + other(R) + group(Cs-CsHHH) + gauche(Cs(Cs(CsRR)RRR)) + other(R) + group(Cds-CdsCsH) + gauche(CsOsCdSs) + other(R) + group(Cds-CdsCsH) + gauche(CsOsCdSs) + other(R) + group(Cds-CdsHH) + gauche(CsOsCdSs) + other(R) + group(Cds-CdsHH) + gauche(CsOsCdSs) + other(R) + radical(Isobutyl) + radical(Cds_P) + radical(Cds_S)

C7H9(590)

[CH]=[C]CC([CH2])C=C

93.15

591.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
79.15	80.17	26.65	44.73	70.13	80.33
Thermo group additivity estimation: group(Cs-(Cds-Cds)CsHH) + other(R) + group(Cs-(Cds-Cds)CsHH) + other(R) + group(Cs-(Cds-Cds)(Cds-Cds)HH) + other(R) + group(Cds-CdsCsCs) + other(R) + group(Cds-CdsCsH) + other(R) + group(Cds-CdsCsH) + other(R) + group(Cds-CdsHH) + other(R) + ring(Cyclohexane) + radical(Cds_P)

C7H9(591)

[CH]=C1CC=CCC1

93.15

592.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
118.66	103.31	33.49	47.60	68.95	80.84
Thermo group additivity estimation: group(Cs-CsCsCsH) + gauche(Cs(Cs(CsRR)CsCsR)) + other(R) + group(Cs-CsCsHH) + gauche(Cs(Cs(CsCsR)CsRR)) + other(R) + group(Cs-CtCsHH) + gauche(Cs(Cs(CsCsR)RRR)) + other(R) + group(Cs-CsHHH) + gauche(Cs(Cs(CsCsR)RRR)) + other(R) + group(Cs-CsHHH) + gauche(Cs(Cs(CsRR)RRR)) + other(R) + group(Ct- CtCs) + other(R) + group(Ct-CtH) + other(R) + radical(Isobutyl) + radical(Cs_S)

C7H10(592)

C#CCC([CH2])[CH]C

94.15

593.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
117.45	107.87	32.43	45.14	67.59	80.04
Thermo group additivity estimation: group(Cs-CsCsHH) + gauche(Cs(Cs(CsRR)Cs(CsRR)RR)) + other(R) + group(Cs-CsCsHH) + gauche(Cs(Cs(CsRR)CsRR)) + other(R) + group(Cs-CsCsHH) + gauche(Cs(Cs(CsRR)CsRR)) + other(R) + group(Cs-CtCsHH) + gauche(Cs(Cs(CsRR)RRR)) + other(R) + group(Cs-CsHHH) + gauche(Cs(Cs(CsRR)RRR)) + other(R) + group(Ct- CtCs) + other(R) + group(Ct-CtH) + other(R) + radical(RCCJC) + radical(RCCJCC)

C7H10(593)

C#CCC[CH][CH]C

94.15

594.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
98.54	96.10	35.92	52.21	76.91	88.61
Thermo group additivity estimation: group(Cs-(Cds-Cds)(Cds-Cds)CsH) + gauche(Cs(CsRRR)) + other(R) + group(Cs-CsHHH) + gauche(Cs(CsRRR)) + other(R) + group(Cs-(Cds-Cds)HHH) + gauche(Cs(RRRR)) + other(R) + group(Cds-CdsCsCs) + gauche(Cd(Cs(CsRR)Cs)) + other(R) + group(Cds-CdsCsH) + gauche(CsOsCdSs) + other(R) + group(Cds-CdsHH) + gauche(CsOsCdSs) + other(R) + group(Cds-CdsHH) + gauche(CsOsCdSs) + other(R) + radical(AllylJ2_triplet)

C7H10(594)

[CH]=C([CH2])C(C)C=C

94.15

595.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
103.52	95.00	34.07	48.67	70.02	80.07
Thermo group additivity estimation: group(Cs-(Cds-Cds)(Cds-Cds)CsH) + gauche(Cs(CsRRR)) + other(R) + group(Cs-CsHHH) + gauche(Cs(CsRRR)) + other(R) + group(Cs-(Cds-Cds)HHH) + gauche(Cs(RRRR)) + other(R) + group(Cds-CdsCsH) + gauche(CsOsCdSs) + other(R) + group(Cds-CdsCsH) + gauche(CsOsCdSs) + other(R) + group(Cds-CdsCsH) + gauche(CsOsCdSs) + other(R) + group(Cds-CdsHH) + gauche(CsOsCdSs) + other(R) + radical(Cds_S) + radical(Allyl_P)

C7H10(595)

[CH2][C]=CC(C)C=C

94.15

596.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
167.85	111.12	32.28	45.25	67.87	79.32
Thermo group additivity estimation: group(Cs-CsCsHH) + gauche(Cs(Cs(CsRR)CsRR)) + other(R) + group(Cs-CsCsHH) + gauche(Cs(Cs(CsRR)CsRR)) + other(R) + group(Cs -(Cds-Cds)CsHH) + gauche(Cs(Cs(CsRR)RRR)) + other(R) + group(Cs-CsHHH) + gauche(Cs(Cs(CsRR)RRR)) + other(R) + group(Cs-(Cds-Cds)HHH) + gauche(Cs(RRRR)) + other(R) + group(Cds-CdsCsH) + gauche(CsOsCdSs) + other(R) + group(Cds-CdsCsH) + gauche(CsOsCdSs) + other(R) + radical(RCCJCC) + radical(Cds_S) + radical(RCCJC) + radical(Allyl_P)

C7H10(596)

[CH2][C]=CC[CH][CH]C

94.15

597.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
162.87	112.22	33.76	48.92	74.77	87.79
Thermo group additivity estimation: group(Cs-CsCsHH) + gauche(Cs(Cs(CsRR)CsRR)) + other(R) + group(Cs-CsCsHH) + gauche(Cs(Cs(CsRR)CsRR)) + other(R) + group(Cs -(Cds-Cds)CsHH) + gauche(Cs(Cs(CsRR)RRR)) + other(R) + group(Cs-CsHHH) + gauche(Cs(Cs(CsRR)RRR)) + other(R) + group(Cs-(Cds-Cds)HHH) + gauche(Cs(RRRR)) + other(R) + group(Cds-CdsCsCs) + gauche(Cd(Cs(CsRR)Cs)) + other(R) + group(Cds- CdsHH) + gauche(CsOsCdSs) + other(R) + radical(RCCJCC) + radical(RCCJC) + radical(AllylJ2_triplet)

C7H10(597)

[CH]=C([CH2])C[CH][CH]C

94.15

598.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
168.51	106.56	33.33	47.74	69.31	80.08
Thermo group additivity estimation: group(Cs-(Cds-Cds)CsCsH) + gauche(Cs(Cs(CsRR)CsRR)) + other(R) + group(Cs-CsCsHH) + gauche(Cs(Cs(CsRR)CsRR)) + other(R) + group(Cs-CsHHH) + gauche(Cs(Cs(CsRR)RRR)) + other(R) + group(Cs-CsHHH) + gauche(Cs(Cs(CsRR)RRR)) + other(R) + group(Cs -(Cds-Cds)HHH) + gauche(Cs(RRRR)) + other(R) + group(Cds-CdsCsH) + gauche(CsOsCdSs) + other(R) + group(Cds-CdsCsH) + gauche(CsOsCdSs) + other(R) + radical(Isobutyl) + radical(Cs_S) + radical(Cds_S) + radical(Allyl_P)

C7H10(598)

[CH2][C]=CC([CH2])[CH]C

94.15

599.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
164.53	107.66	35.19	51.27	76.19	88.63
Thermo group additivity estimation: group(Cs-(Cds-Cds)CsCsH) + gauche(Cs(Cs(CsRR)CsRR)) + other(R) + group(Cs-CsCsHH) + gauche(Cs(Cs(CsRR)CsRR)) + other(R) + group(Cs-CsHHH) + gauche(Cs(Cs(CsRR)RRR)) + other(R) + group(Cs-CsHHH) + gauche(Cs(Cs(CsRR)RRR)) + other(R) + group(Cs -(Cds-Cds)HHH) + gauche(Cs(RRRR)) + other(R) + group(Cds-CdsCsCs) + gauche(Cd(Cs(CsCsR)Cs)) + other(R) + group(Cds-CdsHH) + gauche(CsOsCdSs) + other(R) + radical(Isobutyl) + radical(Cs_S) + radical(AllylJ2_triplet)

C7H10(599)

[CH]=C([CH2])C([CH2])[CH]C

94.15

600.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
52.92	93.47	32.84	48.16	69.65	81.04
Thermo group additivity estimation: group(Cs-(Cds-Cds)CsCsH) + gauche(Cs(CsCsRR)) + other(R) + group(Cs-CtCsHH) + gauche(Cs(Cs(CsRR)RRR)) + other(R) + group(Cs-CsHHH) + gauche(Cs(Cs(CsRR)RRR)) + other(R) + group(Cds- CdsCsH) + gauche(CsOsCdSs) + other(R) + group(Cds-CdsHH) + gauche(CsOsCdSs) + other(R) + group(Ct-CtCs) + other(R) + group(Ct-CtH) + other(R)

C7H10(600)

C#CCC(C)C=C

94.15

601.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
117.58	103.92	32.97	47.44	69.27	80.02
Thermo group additivity estimation: group(Cs-(Cds-Cdd-Cd)CsCsH) + gauche(Cs(Cs(CsRR)CsRR)) + other(R) + group(Cs-CsCsHH) + gauche(Cs(Cs(CsRR)CsRR)) + other(R) + group(Cs-CsHHH) + gauche(Cs(Cs(CsRR)RRR)) + other(R) + group(Cs-CsHHH) + gauche(Cs(Cs(CsRR)RRR)) + other(R) + group(Cds- CdsCsH) + gauche(CsOsCdSs) + other(R) + group(Cds-CdsHH) + gauche(CsOsCdSs) + other(R) + group(Cdd-CdsCds) + other(R) + radical(Cs_S) + radical(Isobutyl)

C7H10(601)

[CH2]C([CH]C)C=C=C

94.15

602.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
116.92	108.48	31.50	45.06	67.91	79.17
Thermo group additivity estimation: group(Cs-CsCsHH) + gauche(Cs(Cs(CsRR)CsRR)) + other(R) + group(Cs-CsCsHH) + gauche(Cs(Cs(CsRR)CsRR)) + other(R) + group(Cs -(Cds-Cds)CsHH) + gauche(Cs(Cs(CsRR)RRR)) + other(R) + group(Cs-CsHHH) + gauche(Cs(Cs(CsRR)RRR)) + other(R) + group(Cds-CdsCsH) + gauche(CsOsCdSs) + other(R) + group(Cds-CdsHH) + gauche(CsOsCdSs) + other(R) + group(Cdd-CdsCds) + other(R) + radical(RCCJC) + radical(RCCJCC)

C7H10(602)

C=C=CC[CH][CH]C

94.15

603.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
129.25	100.70	33.43	48.18	69.61	79.44
Thermo group additivity estimation: group(Cs-(Cds-Cds)CsCsH) + gauche(Cs(CsCsRR)) + other(R) + group(Cs-(Cds-Cds)CsHH) + gauche(Cs(Cs(CsRR)RRR)) + other(R) + group(Cs-CsHHH) + gauche(Cs(Cs(CsRR)RRR)) + other(R) + group(Cds-CdsCsH) + gauche(CsOsCdSs) + other(R) + group(Cds-CdsCsH) + gauche(CsOsCdSs) + other(R) + group(Cds-CdsHH) + gauche(CsOsCdSs) + other(R) + group(Cds-CdsHH) + gauche(CsOsCdSs) + other(R) + radical(Cds_S) + radical(Cds_P)

C7H10(603)

[CH]=[C]CC(C)C=C

94.15

604.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
193.79	115.10	32.93	45.23	67.32	78.49
Thermo group additivity estimation: group(Cs-CsCsHH) + gauche(Cs(Cs(CsRR)Cs(CsRR)RR)) + other(R) + group(Cs-CsCsHH) + gauche(Cs(Cs(CsRR)CsRR)) + other(R) + group(Cs-CsCsHH) + gauche(Cs(Cs(CsRR)CsRR)) + other(R) + group(Cs-(Cds-Cds)CsHH) + gauche(Cs(Cs(CsRR)RRR)) + other(R) + group(Cs-CsHHH) + gauche(Cs(Cs(CsRR)RRR)) + other(R) + group(Cds-CdsCsH) + gauche(CsOsCdSs) + other(R) + group(Cds-CdsHH) + gauche(CsOsCdSs) + other(R) + radical(RCCJC) + radical(RCCJCC) + radical(Cds_P) + radical(Cds_S)

C7H10(604)

[CH]=[C]CC[CH][CH]C

94.15

605.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
195.00	110.54	33.95	47.80	68.57	79.35
Thermo group additivity estimation: group(Cs-CsCsCsH) + gauche(Cs(Cs(CsRR)CsCsR)) + other(R) + group(Cs-CsCsHH) + gauche(Cs(Cs(CsCsR)CsRR)) + other(R) + group(Cs-(Cds-Cds)CsHH) + gauche(Cs(Cs(CsCsR)RRR)) + other(R) + group(Cs-CsHHH) + gauche(Cs(Cs(CsCsR)RRR)) + other(R) + group(Cs-CsHHH) + gauche(Cs(Cs(CsRR)RRR)) + other(R) + group(Cds- CdsCsH) + gauche(CsOsCdSs) + other(R) + group(Cds-CdsHH) + gauche(CsOsCdSs) + other(R) + radical(Isobutyl) + radical(Cds_P) + radical(Cds_S) + radical(Cs_S)

C7H10(605)

[CH]=[C]CC([CH2])[CH]C

94.15

606.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
52.60	92.36	33.70	48.38	69.99	80.00
Thermo group additivity estimation: group(Cs-(Cds-Cds)(Cds-Cds)CsH) + gauche(Cs(CsRRR)) + other(R) + group(Cs-CsHHH) + gauche(Cs(CsRRR)) + other(R) + group(Cds-CdsCsH) + gauche(CsOsCdSs) + other(R) + group(Cds-CdsCsH) + gauche(CsOsCdSs) + other(R) + group(Cds-CdsHH) + gauche(CsOsCdSs) + other(R) + group(Cds-CdsHH) + gauche(CsOsCdSs) + other(R) + group(Cdd-CdsCds) + other(R)

C7H10(606)

C=C=CC(C)C=C

94.15

607.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
118.66	103.01	33.28	47.57	69.04	79.99
Thermo group additivity estimation: group(Cs-CsCsCsH) + gauche(Cs(Cs(CsRR)CsCsR)) + other(R) + group(Cs-CsCsHH) + gauche(Cs(Cs(CsCsR)CsRR)) + other(R) + group(Cs-CtCsHH) + gauche(Cs(Cs(CsCsR)RRR)) + other(R) + group(Cs-CsHHH) + gauche(Cs(Cs(CsCsR)RRR)) + other(R) + group(Cs-CsHHH) + gauche(Cs(Cs(CsRR)RRR)) + other(R) + group(Ct- CtCs) + other(R) + group(Ct-CtH) + other(R) + radical(Cs_S) + radical(RCCJ)

C7H10(607)

C#CCC(C)[CH][CH2]

94.15

608.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
97.68	99.69	34.56	51.14	76.49	88.20
Thermo group additivity estimation: group(Cs-(Cds-Cds)(Cds-Cds)HH) + gauche(Cs(RRRR)) + other(R) + group(Cs-(Cds-Cds)HHH) + gauche(Cs(RRRR)) + other(R) + group(Cs-(Cds-Cds)HHH) + gauche(Cs(RRRR)) + other(R) + group(Cds- CdsCsCs) + gauche(Cd(CsCs)) + other(R) + group(Cds-CdsCsH) + gauche(CsOsCdSs) + other(R) + group(Cds-CdsCsH) + gauche(CsOsCdSs) + other(R) + group(Cds-CdsHH) + gauche(CsOsCdSs) + other(R) + radical(AllylJ2_triplet)

C7H10(608)

[CH]=C([CH2])CC=CC

94.15

609.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
102.66	98.59	32.79	47.56	69.67	79.71
Thermo group additivity estimation: group(Cs-(Cds-Cds)(Cds-Cds)HH) + gauche(Cs(RRRR)) + other(R) + group(Cs-(Cds-Cds)HHH) + gauche(Cs(RRRR)) + other(R) + group(Cs-(Cds-Cds)HHH) + gauche(Cs(RRRR)) + other(R) + group(Cds- CdsCsH) + gauche(CsOsCdSs) + other(R) + group(Cds-CdsCsH) + gauche(CsOsCdSs) + other(R) + group(Cds-CdsCsH) + gauche(CsOsCdSs) + other(R) + group(Cds-CdsCsH) + gauche(CsOsCdSs) + other(R) + radical(Allyl_P) + radical(Cds_S)

C7H10(609)

[CH2][C]=CCC=CC

94.15

610.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
168.51	106.26	33.14	47.69	69.41	79.25
Thermo group additivity estimation: group(Cs-(Cds-Cds)CsCsH) + gauche(Cs(Cs(CsRR)CsRR)) + other(R) + group(Cs-CsCsHH) + gauche(Cs(Cs(CsRR)CsRR)) + other(R) + group(Cs-CsHHH) + gauche(Cs(Cs(CsRR)RRR)) + other(R) + group(Cs-CsHHH) + gauche(Cs(Cs(CsRR)RRR)) + other(R) + group(Cs -(Cds-Cds)HHH) + gauche(Cs(RRRR)) + other(R) + group(Cds-CdsCsH) + gauche(CsOsCdSs) + other(R) + group(Cds-CdsCsH) + gauche(CsOsCdSs) + other(R) + radical(Cs_S) + radical(Allyl_P) + radical(Cds_S) + radical(RCCJ)

C7H10(610)

[CH2][C]=CC(C)[CH][CH2]

94.15

611.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
164.53	107.36	35.02	51.23	76.27	87.84
Thermo group additivity estimation: group(Cs-(Cds-Cds)CsCsH) + gauche(Cs(Cs(CsRR)CsRR)) + other(R) + group(Cs-CsCsHH) + gauche(Cs(Cs(CsRR)CsRR)) + other(R) + group(Cs-CsHHH) + gauche(Cs(Cs(CsRR)RRR)) + other(R) + group(Cs-CsHHH) + gauche(Cs(Cs(CsRR)RRR)) + other(R) + group(Cs -(Cds-Cds)HHH) + gauche(Cs(RRRR)) + other(R) + group(Cds-CdsCsCs) + gauche(Cd(Cs(CsCsR)Cs)) + other(R) + group(Cds-CdsHH) + gauche(CsOsCdSs) + other(R) + radical(AllylJ2_triplet) + radical(Cs_S) + radical(RCCJ)

C7H10(611)

[CH]=C([CH2])C(C)[CH][CH2]

94.15

612.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
51.97	95.32	32.91	47.46	69.38	80.47
Thermo group additivity estimation: group(Cs-(Cds-Cds)CsHH) + gauche(Cs(CsRRR)) + other(R) + group(Cs-CtCsHH) + gauche(Cs(CsRRR)) + other(R) + group(Cs-(Cds- Cds)HHH) + gauche(Cs(RRRR)) + other(R) + group(Cds-CdsCsH) + gauche(CsOsCdSs) + other(R) + group(Cds-CdsCsH) + gauche(CsOsCdSs) + other(R) + group(Ct-CtCs) + other(R) + group(Ct-CtH) + other(R)

C7H10(612)

C#CCCC=CC

94.15

613.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
117.58	103.62	32.79	47.40	69.36	79.21
Thermo group additivity estimation: group(Cs-(Cds-Cdd-Cd)CsCsH) + gauche(Cs(Cs(CsRR)CsRR)) + other(R) + group(Cs-CsCsHH) + gauche(Cs(Cs(CsRR)CsRR)) + other(R) + group(Cs-CsHHH) + gauche(Cs(Cs(CsRR)RRR)) + other(R) + group(Cs-CsHHH) + gauche(Cs(Cs(CsRR)RRR)) + other(R) + group(Cds- CdsCsH) + gauche(CsOsCdSs) + other(R) + group(Cds-CdsHH) + gauche(CsOsCdSs) + other(R) + group(Cdd-CdsCds) + other(R) + radical(Cs_S) + radical(RCCJ)

C7H10(613)

[CH2][CH]C(C)C=C=C

94.15

614.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
128.30	102.55	33.31	47.67	69.01	78.92
Thermo group additivity estimation: group(Cs-(Cds-Cds)CsHH) + gauche(Cs(CsRRR)) + other(R) + group(Cs-(Cds-Cds)CsHH) + gauche(Cs(CsRRR)) + other(R) + group(Cs -(Cds-Cds)HHH) + gauche(Cs(RRRR)) + other(R) + group(Cds-CdsCsH) + gauche(CsOsCdSs) + other(R) + group(Cds-CdsCsH) + gauche(CsOsCdSs) + other(R) + group(Cds-CdsCsH) + gauche(CsOsCdSs) + other(R) + group(Cds-CdsHH) + gauche(CsOsCdSs) + other(R) + radical(Cds_S) + radical(Cds_P)

C7H10(614)

[CH]=[C]CCC=CC

94.15

615.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
195.00	110.24	33.72	47.78	68.63	78.50
Thermo group additivity estimation: group(Cs-CsCsCsH) + gauche(Cs(Cs(CsRR)CsCsR)) + other(R) + group(Cs-CsCsHH) + gauche(Cs(Cs(CsCsR)CsRR)) + other(R) + group(Cs-(Cds-Cds)CsHH) + gauche(Cs(Cs(CsCsR)RRR)) + other(R) + group(Cs-CsHHH) + gauche(Cs(Cs(CsCsR)RRR)) + other(R) + group(Cs-CsHHH) + gauche(Cs(Cs(CsRR)RRR)) + other(R) + group(Cds- CdsCsH) + gauche(CsOsCdSs) + other(R) + group(Cds-CdsHH) + gauche(CsOsCdSs) + other(R) + radical(Cs_S) + radical(Cds_P) + radical(RCCJ) + radical(Cds_S)

C7H10(615)

[CH]=[C]CC(C)[CH][CH2]

94.15

616.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
51.74	95.95	32.35	47.31	69.57	79.60
Thermo group additivity estimation: group(Cs-(Cds-Cds)(Cds-Cds)HH) + gauche(Cs(RRRR)) + other(R) + group(Cs-(Cds-Cds)HHH) + gauche(Cs(RRRR)) + other(R) + group(Cds-CdsCsH) + gauche(CsOsCdSs) + other(R) + group(Cds-CdsCsH) + gauche(CsOsCdSs) + other(R) + group(Cds-CdsCsH) + gauche(CsOsCdSs) + other(R) + group(Cds-CdsHH) + gauche(CsOsCdSs) + other(R) + group(Cdd-CdsCds) + other(R)

C7H10(616)

C=C=CCC=CC

94.15

617.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
76.45	89.45	29.56	42.32	60.80	71.89
Thermo group additivity estimation: group(Cs-CsCsCsH) + gauche(Cs(CsCsCsR)) + other(R) + group(Cs-CtCsHH) + gauche(Cs(Cs(CsCsR)RRR)) + other(R) + group(Cs- CsHHH) + gauche(Cs(Cs(CsCsR)RRR)) + other(R) + group(Cs-CsHHH) + gauche(Cs(Cs(CsCsR)RRR)) + other(R) + group(Ct-CtCs) + other(R) + group(Ct-CtH) + other(R) + radical(Isobutyl)

C6H9(617)

C#CCC([CH2])C

81.14

618.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
76.04	93.55	28.77	40.73	59.98	70.77
Thermo group additivity estimation: group(Cs-CsCsHH) + gauche(Cs(Cs(CsRR)CsRR)) + other(R) + group(Cs-CsCsHH) + gauche(Cs(Cs(CsRR)CsRR)) + other(R) + group(Cs- CtCsHH) + gauche(Cs(Cs(CsRR)RRR)) + other(R) + group(Cs-CsHHH) + gauche(Cs(Cs(CsRR)RRR)) + other(R) + group(Ct-CtCs) + other(R) + group(Ct-CtH) + other(R) + radical(RCCJC)

C6H9(618)

C#CCC[CH]C

81.14

619.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
126.43	96.80	28.59	40.82	60.38	69.99
Thermo group additivity estimation: group(Cs-CsCsHH) + gauche(Cs(CsCsRR)) + other(R) + group(Cs-(Cds-Cds)CsHH) + gauche(Cs(Cs(CsRR)RRR)) + other(R) + group (Cs-CsHHH) + gauche(Cs(Cs(CsRR)RRR)) + other(R) + group(Cs-(Cds-Cds)HHH) + gauche(Cs(RRRR)) + other(R) + group(Cds-CdsCsH) + gauche(CsOsCdSs) + other(R) + group(Cds-CdsCsH) + gauche(CsOsCdSs) + other(R) + radical(RCCJC) + radical(Allyl_P) + radical(Cds_S)

C6H9(619)

[CH2][C]=CC[CH]C

81.14

620.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
121.45	97.90	30.47	44.36	67.23	78.62
Thermo group additivity estimation: group(Cs-CsCsHH) + gauche(Cs(CsCsRR)) + other(R) + group(Cs-(Cds-Cds)CsHH) + gauche(Cs(Cs(CsRR)RRR)) + other(R) + group (Cs-CsHHH) + gauche(Cs(Cs(CsRR)RRR)) + other(R) + group(Cs-(Cds-Cds)HHH) + gauche(Cs(RRRR)) + other(R) + group(Cds-CdsCsCs) + gauche(Cd(Cs(CsRR)Cs)) + other(R) + group(Cds-CdsHH) + gauche(CsOsCdSs) + other(R) + radical(AllylJ2_triplet) + radical(RCCJC)

C6H9(620)

[CH]=C([CH2])C[CH]C

81.14

621.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
127.09	92.70	29.43	42.42	61.15	71.13
Thermo group additivity estimation: group(Cs-(Cds-Cds)CsCsH) + gauche(Cs(CsCsRR)) + other(R) + group(Cs-CsHHH) + gauche(Cs(Cs(CsRR)RRR)) + other(R) + group(Cs-CsHHH) + gauche(Cs(Cs(CsRR)RRR)) + other(R) + group(Cs-(Cds- Cds)HHH) + gauche(Cs(RRRR)) + other(R) + group(Cds-CdsCsH) + gauche(CsOsCdSs) + other(R) + group(Cds-CdsCsH) + gauche(CsOsCdSs) + other(R) + radical(Cds_S) + radical(Allyl_P) + radical(Isobutyl)

C6H9(621)

[CH2][C]=CC([CH2])C

81.14

622.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
123.11	93.80	31.25	46.00	67.95	79.68
Thermo group additivity estimation: group(Cs-(Cds-Cds)CsCsH) + gauche(Cs(CsCsRR)) + other(R) + group(Cs-CsHHH) + gauche(Cs(Cs(CsRR)RRR)) + other(R) + group(Cs-CsHHH) + gauche(Cs(Cs(CsRR)RRR)) + other(R) + group(Cs-(Cds- Cds)HHH) + gauche(Cs(RRRR)) + other(R) + group(Cds-CdsCsCs) + gauche(Cd(Cs(CsCsR)Cs)) + other(R) + group(Cds-CdsHH) + gauche(CsOsCdSs) + other(R) + radical(AllylJ2_triplet) + radical(Isobutyl)

C6H9(622)

[CH]=C([CH2])C([CH2])C

81.14

623.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
76.17	90.06	29.04	42.16	61.04	71.08
Thermo group additivity estimation: group(Cs-(Cds-Cdd-Cd)CsCsH) + gauche(Cs(CsCsRR)) + other(R) + group(Cs-CsHHH) + gauche(Cs(Cs(CsRR)RRR)) + other(R) + group(Cs-CsHHH) + gauche(Cs(Cs(CsRR)RRR)) + other(R) + group(Cds- CdsCsH) + gauche(CsOsCdSs) + other(R) + group(Cds-CdsHH) + gauche(CsOsCdSs) + other(R) + group(Cdd-CdsCds) + other(R) + radical(Isobutyl)

C6H9(623)

[CH2]C(C)C=C=C

81.14

624.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
75.51	94.16	28.24	40.53	60.33	69.97
Thermo group additivity estimation: group(Cs-CsCsHH) + gauche(Cs(CsCsRR)) + other(R) + group(Cs-(Cds-Cds)CsHH) + gauche(Cs(Cs(CsRR)RRR)) + other(R) + group (Cs-CsHHH) + gauche(Cs(Cs(CsRR)RRR)) + other(R) + group(Cds-CdsCsH) + gauche(CsOsCdSs) + other(R) + group(Cds-CdsHH) + gauche(CsOsCdSs) + other(R) + group(Cdd-CdsCds) + other(R) + radical(RCCJC)

C6H9(624)

C=C=CC[CH]C

81.14

625.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
152.37	100.78	29.31	40.85	59.65	69.30
Thermo group additivity estimation: group(Cs-CsCsHH) + gauche(Cs(Cs(CsRR)CsRR)) + other(R) + group(Cs-CsCsHH) + gauche(Cs(Cs(CsRR)CsRR)) + other(R) + group(Cs -(Cds-Cds)CsHH) + gauche(Cs(Cs(CsRR)RRR)) + other(R) + group(Cs-CsHHH) + gauche(Cs(Cs(CsRR)RRR)) + other(R) + group(Cds-CdsCsH) + gauche(CsOsCdSs) + other(R) + group(Cds-CdsHH) + gauche(CsOsCdSs) + other(R) + radical(Cds_S) + radical(RCCJC) + radical(Cds_P)

C6H9(625)

[CH]=[C]CC[CH]C

81.14

626.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
152.78	96.68	30.07	42.38	60.63	70.29
Thermo group additivity estimation: group(Cs-CsCsCsH) + gauche(Cs(CsCsCsR)) + other(R) + group(Cs-(Cds-Cds)CsHH) + gauche(Cs(Cs(CsCsR)RRR)) + other(R) + group (Cs-CsHHH) + gauche(Cs(Cs(CsCsR)RRR)) + other(R) + group(Cs-CsHHH) + gauche(Cs(Cs(CsCsR)RRR)) + other(R) + group(Cds-CdsCsH) + gauche(CsOsCdSs) + other(R) + group(Cds-CdsHH) + gauche(CsOsCdSs) + other(R) + radical(Cds_S) + radical(Cds_P) + radical(Isobutyl)

C6H9(626)

[CH]=[C]CC([CH2])C

81.14

627.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
74.11	90.08	31.84	47.84	71.77	83.50
Thermo group additivity estimation: group(Cs-(Cds-Cds)CsCsH) + gauche(Cs(CsCsRR)) + other(R) + group(Cs-CsHHH) + gauche(Cs(Cs(CsRR)RRR)) + other(R) + group(Cs-CsHHH) + gauche(Cs(Cs(CsRR)RRR)) + other(R) + group(Cs-(Cds- Cds)HHH) + gauche(Cs(RRRR)) + other(R) + group(Cds-CdsCsCs) + gauche(Cd(Cs(CsCsR)Cs)) + other(R) + group(Cds-CdsHH) + gauche(CsOsCdSs) + other(R) + radical(AllylJ2_triplet)

C6H10(627)

[CH]=C([CH2])C(C)C

82.14

628.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
78.09	88.99	30.02	44.26	64.96	74.94
Thermo group additivity estimation: group(Cs-(Cds-Cds)CsCsH) + gauche(Cs(CsCsRR)) + other(R) + group(Cs-CsHHH) + gauche(Cs(Cs(CsRR)RRR)) + other(R) + group(Cs-CsHHH) + gauche(Cs(Cs(CsRR)RRR)) + other(R) + group(Cs-(Cds- Cds)HHH) + gauche(Cs(RRRR)) + other(R) + group(Cds-CdsCsH) + gauche(CsOsCdSs) + other(R) + group(Cds-CdsCsH) + gauche(CsOsCdSs) + other(R) + radical(Cds_S) + radical(Allyl_P)

C6H10(628)

[CH2][C]=CC(C)C

82.14

629.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
27.45	85.73	30.15	44.15	64.59	75.70
Thermo group additivity estimation: group(Cs-CsCsCsH) + gauche(Cs(CsCsCsR)) + other(R) + group(Cs-CtCsHH) + gauche(Cs(Cs(CsCsR)RRR)) + other(R) + group(Cs- CsHHH) + gauche(Cs(Cs(CsCsR)RRR)) + other(R) + group(Cs-CsHHH) + gauche(Cs(Cs(CsCsR)RRR)) + other(R) + group(Ct-CtCs) + other(R) + group(Ct-CtH) + other(R)

C6H10(629)

C#CCC(C)C

82.14

630.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
103.78	92.96	30.72	44.19	64.52	74.12
Thermo group additivity estimation: group(Cs-CsCsCsH) + gauche(Cs(CsCsCsR)) + other(R) + group(Cs-(Cds-Cds)CsHH) + gauche(Cs(Cs(CsCsR)RRR)) + other(R) + group (Cs-CsHHH) + gauche(Cs(Cs(CsCsR)RRR)) + other(R) + group(Cs-CsHHH) + gauche(Cs(Cs(CsCsR)RRR)) + other(R) + group(Cds-CdsCsH) + gauche(CsOsCdSs) + other(R) + group(Cds-CdsHH) + gauche(CsOsCdSs) + other(R) + radical(Cds_S) + radical(Cds_P)

C6H10(630)

[CH]=[C]CC(C)C

82.14

631.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
27.17	86.34	29.62	44.00	64.86	74.89
Thermo group additivity estimation: group(Cs-(Cds-Cdd-Cd)CsCsH) + gauche(Cs(CsCsRR)) + other(R) + group(Cs-CsHHH) + gauche(Cs(Cs(CsRR)RRR)) + other(R) + group(Cs-CsHHH) + gauche(Cs(Cs(CsRR)RRR)) + other(R) + group(Cds- CdsCsH) + gauche(CsOsCdSs) + other(R) + group(Cds-CdsHH) + gauche(CsOsCdSs) + other(R) + group(Cdd-CdsCds) + other(R)

C6H10(631)

C=C=CC(C)C

82.14

632.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
116.49	84.89	27.93	38.69	53.79	61.17
Thermo group additivity estimation: group(Cs-(Cds-Cds)CtHH) + gauche(Cs(RRRR)) + other(R) + group(Cs-(Cds-Cds)HHH) + gauche(Cs(RRRR)) + other(R) + group(Cds- CdsCsCs) + gauche(Cd(CsCs)) + other(R) + group(Cds-CdsHH) + gauche(CsOsCdSs) + other(R) + group(Ct-CtCs) + other(R) + group(Ct-CtH) + other(R) + radical(Cds_P)

C6H7(632)

[CH]=C(C)CC#C

79.12

633.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
114.87	86.34	26.85	37.32	52.92	60.62
Thermo group additivity estimation: group(Cs-(Cds-Cds)CtHH) + gauche(Cs(RRRR)) + other(R) + group(Cs-(Cds-Cds)HHH) + gauche(Cs(RRRR)) + other(R) + group(Cds- CdsCsH) + gauche(CsOsCdSs) + other(R) + group(Cds-CdsCsH) + gauche(CsOsCdSs) + other(R) + group(Ct-CtCs) + other(R) + group(Ct-CtH) + other(R) + radical(Cds_S)

C6H7(633)

C#CCC=[C]C

79.12

634.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
152.03	88.03	27.06	38.01	54.18	62.26
Thermo group additivity estimation: group(Cs-(Cds-Cds)HHH) + gauche(Cs(RRRR)) + other(R) + group(Cs-(Cds-Cds)HHH) + gauche(Cs(RRRR)) + other(R) + group(Cds- CdsCsH) + gauche(CsOsCdSs) + other(R) + group(Cds-CdsCsH) + gauche(CsOsCdSs) + other(R) + group(Cds-Cds(Cds-Cds)H) + gauche(CsOsCdSs) + other(R) + group(Cds- Cds(Cds-Cds)H) + gauche(CsOsCdSs) + other(R) + radical(Cds_S) + radical(Cds_S) + radical(C=CC=CCJ)

C6H7(634)

[CH2][C]=CC=[C]C

79.12

635.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
155.60	87.81	30.12	42.72	61.02	69.82
Thermo group additivity estimation: group(Cs-(Cds-Cds)HHH) + gauche(Cs(RRRR)) + other(R) + group(Cs-(Cds-Cds)HHH) + gauche(Cs(RRRR)) + other(R) + group(Cds-Cds (Cds-Cds)Cs) + gauche(CsOsCdSs) + other(R) + group(Cds-CdsCsH) + gauche(CsOsCdSs) + other(R) + group(Cds-Cds(Cds-Cds)H) + gauche(CsOsCdSs) + other(R) + group(Cds-CdsHH) + gauche(CsOsCdSs) + other(R) + radical(Cds_S) + radical(AllylJ2_triplet)

C6H7(635)

[CH]=C([CH2])C=[C]C

79.12

636.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
146.05	87.02	30.59	43.23	61.77	71.42
Thermo group additivity estimation: group(Cs-(Cds-Cds)HHH) + gauche(Cs(RRRR)) + other(R) + group(Cs-(Cds-Cds)HHH) + gauche(Cs(RRRR)) + other(R) + group(Cds- CdsCsCs) + gauche(Cd(CsCs)) + other(R) + group(Cds-Cds(Cds-Cds)H) + gauche(CsOsCdSs) + other(R) + group(Cds-Cds(Cds-Cds)H) + gauche(CsOsCdSs) + other(R) + group(Cds-CdsHH) + gauche(CsOsCdSs) + other(R) + radical(C=CJC=C) + radical(AllylJ2_triplet)

C6H7(636)

[CH]=C(C)C=[C][CH2]

79.12

637.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
157.57	86.05	31.15	44.18	61.72	70.42
Thermo group additivity estimation: group(Cs-(Cds-Cds)HHH) + gauche(Cs(RRRR)) + other(R) + group(Cs-(Cds-Cds)HHH) + gauche(Cs(RRRR)) + other(R) + group(Cds-Cds (Cds-Cds)Cs) + gauche(CsOsCdSs) + other(R) + group(Cds-Cds(Cds-Cds)Cs) + gauche(CsOsCdSs) + other(R) + group(Cds-CdsHH) + gauche(CsOsCdSs) + other(R) + group(Cds-CdsHH) + gauche(CsOsCdSs) + other(R) + radical(AllylJ2_triplet) + radical(Cds_P)

C6H7(637)

[CH]=C([CH2])C(=[CH])C

79.12

638.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
111.28	82.62	28.93	40.35	54.81	61.81
Thermo group additivity estimation: group(Cs-(Cds-Cds)HHH) + gauche(Cs(RRRR)) + other(R) + group(Cds-Cds(Cds-Cds)Cs) + gauche(CsOsCdSs) + other(R) + group(Cds- Cds(Cds-Cds)H) + gauche(CsOsCdSs) + other(R) + group(Cds-CdsHH) + gauche(CsOsCdSs) + other(R) + group(Cds-CdsHH) + gauche(CsOsCdSs) + other(R) + group(Cdd-CdsCds) + other(R) + radical(Cds_P)

C6H7(638)

[CH]=C(C)C=C=C

79.12

639.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
109.31	84.38	27.90	38.89	54.10	61.21
Thermo group additivity estimation: group(Cs-(Cds-Cds)HHH) + gauche(Cs(RRRR)) + other(R) + group(Cds-CdsCsH) + gauche(CsOsCdSs) + other(R) + group(Cds-Cds(Cds- Cds)H) + gauche(CsOsCdSs) + other(R) + group(Cds-Cds(Cds-Cds)H) + gauche(CsOsCdSs) + other(R) + group(Cds-CdsHH) + gauche(CsOsCdSs) + other(R) + group(Cdd-CdsCds) + other(R) + radical(Cds_S)

C6H7(639)

C=C=CC=[C]C

79.12

640.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
190.43	94.96	27.49	37.58	52.61	59.96
Thermo group additivity estimation: group(Cs-(Cds-Cds)(Cds-Cds)HH) + gauche(Cs(RRRR)) + other(R) + group(Cs-(Cds-Cds)HHH) + gauche(Cs(RRRR)) + other(R) + group(Cds-CdsCsH) + gauche(CsOsCdSs) + other(R) + group(Cds-CdsCsH) + gauche(CsOsCdSs) + other(R) + group(Cds-CdsCsH) + gauche(CsOsCdSs) + other(R) + group(Cds-CdsHH) + gauche(CsOsCdSs) + other(R) + radical(Cds_S) + radical(Cds_P) + radical(Cds_S)

C6H7(640)

[CH]=[C]CC=[C]C

79.12

641.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
192.05	93.51	28.54	38.99	53.45	60.50
Thermo group additivity estimation: group(Cs-(Cds-Cds)(Cds-Cds)HH) + gauche(Cs(RRRR)) + other(R) + group(Cs-(Cds-Cds)HHH) + gauche(Cs(RRRR)) + other(R) + group(Cds-CdsCsCs) + gauche(Cd(CsCs)) + other(R) + group(Cds-CdsCsH) + gauche(CsOsCdSs) + other(R) + group(Cds-CdsHH) + gauche(CsOsCdSs) + other(R) + group(Cds-CdsHH) + gauche(CsOsCdSs) + other(R) + radical(Cds_P) + radical(Cds_P) + radical(Cds_S)

C6H7(641)

[CH]=[C]CC(=[CH])C

79.12

642.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
98.47	84.66	31.33	45.53	65.17	74.95
Thermo group additivity estimation: group(Cs-(Cds-Cds)HHH) + gauche(Cs(RRRR)) + other(R) + group(Cs-(Cds-Cds)HHH) + gauche(Cs(RRRR)) + other(R) + group(Cds-Cds (Cds-Cds)Cs) + gauche(CsOsCdSs) + other(R) + group(Cds-Cds(Cds-Cds)Cs) + gauche(CsOsCdSs) + other(R) + group(Cds-CdsHH) + gauche(CsOsCdSs) + other(R) + group(Cds-CdsHH) + gauche(CsOsCdSs) + other(R) + radical(AllylJ2_triplet)

C6H8(642)

[CH]=C([CH2])C(=C)C

80.13

643.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
85.35	84.09	28.75	41.32	59.11	68.99
Thermo group additivity estimation: group(Cs-(Cds-Cds)HHH) + gauche(Cs(RRRR)) + other(R) + group(Cs-(Cds-Cds)HHH) + gauche(Cs(RRRR)) + other(R) + group(Cds- CdsCsCs) + gauche(Cd(CsCs)) + other(R) + group(Cds-Cds(Cds-Cds)H) + gauche(CsOsCdSs) + other(R) + group(Cds-Cds(Cds-Cds)H) + gauche(CsOsCdSs) + other(R) + group(Cds-CdsHH) + gauche(CsOsCdSs) + other(R) + radical(C=CJC=C) + radical(C=CC=CCJ)

C6H8(643)

[CH2][C]=CC(=C)C

80.13

644.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
57.39	83.50	28.19	39.96	57.37	65.68
Thermo group additivity estimation: group(Cs-(Cds-Cds)CtHH) + gauche(Cs(RRRR)) + other(R) + group(Cs-(Cds-Cds)HHH) + gauche(Cs(RRRR)) + other(R) + group(Cds- CdsCsCs) + gauche(Cd(CsCs)) + other(R) + group(Cds-CdsHH) + gauche(CsOsCdSs) + other(R) + group(Ct-CtCs) + other(R) + group(Ct-CtH) + other(R)

C6H8(644)

C#CCC(=C)C

80.13

645.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
132.95	92.12	28.73	40.27	57.03	64.96
Thermo group additivity estimation: group(Cs-(Cds-Cds)(Cds-Cds)HH) + gauche(Cs(RRRR)) + other(R) + group(Cs-(Cds-Cds)HHH) + gauche(Cs(RRRR)) + other(R) + group(Cds-CdsCsCs) + gauche(Cd(CsCs)) + other(R) + group(Cds-CdsCsH) + gauche(CsOsCdSs) + other(R) + group(Cds-CdsHH) + gauche(CsOsCdSs) + other(R) + group(Cds-CdsHH) + gauche(CsOsCdSs) + other(R) + radical(Cds_S) + radical(Cds_P)

C6H8(645)

[CH]=[C]CC(=C)C

80.13

646.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
52.18	81.23	29.12	41.69	58.26	66.34
Thermo group additivity estimation: group(Cs-(Cds-Cds)HHH) + gauche(Cs(RRRR)) + other(R) + group(Cds-Cds(Cds-Cds)Cs) + gauche(CsOsCdSs) + other(R) + group(Cds- Cds(Cds-Cds)H) + gauche(CsOsCdSs) + other(R) + group(Cds-CdsHH) + gauche(CsOsCdSs) + other(R) + group(Cds-CdsHH) + gauche(CsOsCdSs) + other(R) + group(Cdd-CdsCds) + other(R)

C6H8(646)

C=C=CC(=C)C

80.13

647.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
125.44	93.17	29.03	40.36	57.14	68.01
Thermo group additivity estimation: group(Cs-CsCsCsH) + gauche(Cs(CsCsCsR)) + other(R) + group(Cs-CtCsHH) + gauche(Cs(Cs(CsCsR)RRR)) + other(R) + group(Cs- CsHHH) + gauche(Cs(Cs(CsCsR)RRR)) + other(R) + group(Cs-CsHHH) + gauche(Cs(Cs(CsCsR)RRR)) + other(R) + group(Ct-CtCs) + other(R) + group(Ct-CtH) + other(R) + radical(Isobutyl) + radical(Isobutyl)

C6H8(647)

C#CCC([CH2])[CH2]

80.13

648.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
125.03	96.96	28.00	38.84	56.24	66.13
Thermo group additivity estimation: group(Cs-CsCsHH) + gauche(Cs(Cs(CsRR)CsRR)) + other(R) + group(Cs-CsCsHH) + gauche(Cs(Cs(CsRR)CsRR)) + other(R) + group(Cs- CtCsHH) + gauche(Cs(Cs(CsRR)RRR)) + other(R) + group(Cs-CsHHH) + gauche(Cs(Cs(CsRR)RRR)) + other(R) + group(Ct-CtCs) + other(R) + group(Ct-CtH) + other(R) + radical(RCCJC) + radical(RCCJ)

C6H8(648)

C#CCC[CH][CH2]

80.13

649.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
105.55	91.10	29.33	43.46	64.34	74.27
Thermo group additivity estimation: group(Cs-(Cds-Cds)(Cds-Cds)HH) + gauche(Cs(RRRR)) + other(R) + group(Cs-(Cds-Cds)HHH) + gauche(Cs(RRRR)) + other(R) + group(Cds-CdsCsCs) + gauche(Cd(CsCs)) + other(R) + group(Cds-CdsCsH) + gauche(CsOsCdSs) + other(R) + group(Cds-CdsHH) + gauche(CsOsCdSs) + other(R) + group(Cds-CdsHH) + gauche(CsOsCdSs) + other(R) + radical(AllylJ2_triplet)

C6H8(649)

[CH]=C([CH2])CC=C

80.13

650.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
110.53	90.00	27.51	39.88	57.54	65.72
Thermo group additivity estimation: group(Cs-(Cds-Cds)(Cds-Cds)HH) + gauche(Cs(RRRR)) + other(R) + group(Cs-(Cds-Cds)HHH) + gauche(Cs(RRRR)) + other(R) + group(Cds-CdsCsH) + gauche(CsOsCdSs) + other(R) + group(Cds-CdsCsH) + gauche(CsOsCdSs) + other(R) + group(Cds-CdsCsH) + gauche(CsOsCdSs) + other(R) + group(Cds-CdsHH) + gauche(CsOsCdSs) + other(R) + radical(Allyl_P) + radical(Cds_S)

C6H8(650)

[CH2][C]=CCC=C

80.13

651.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
175.43	100.22	27.83	38.99	56.52	65.40
Thermo group additivity estimation: group(Cs-CsCsHH) + gauche(Cs(CsCsRR)) + other(R) + group(Cs-(Cds-Cds)CsHH) + gauche(Cs(Cs(CsRR)RRR)) + other(R) + group (Cs-CsHHH) + gauche(Cs(Cs(CsRR)RRR)) + other(R) + group(Cs-(Cds-Cds)HHH) + gauche(Cs(RRRR)) + other(R) + group(Cds-CdsCsH) + gauche(CsOsCdSs) + other(R) + group(Cds-CdsCsH) + gauche(CsOsCdSs) + other(R) + radical(Cds_S) + radical(RCCJC) + radical(RCCJ) + radical(Allyl_P)

C6H8(651)

[CH2][C]=CC[CH][CH2]

80.13

652.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
170.45	101.31	29.61	42.52	63.47	73.87
Thermo group additivity estimation: group(Cs-CsCsHH) + gauche(Cs(CsCsRR)) + other(R) + group(Cs-(Cds-Cds)CsHH) + gauche(Cs(Cs(CsRR)RRR)) + other(R) + group (Cs-CsHHH) + gauche(Cs(Cs(CsRR)RRR)) + other(R) + group(Cs-(Cds-Cds)HHH) + gauche(Cs(RRRR)) + other(R) + group(Cds-CdsCsCs) + gauche(Cd(Cs(CsRR)Cs)) + other(R) + group(Cds-CdsHH) + gauche(CsOsCdSs) + other(R) + radical(AllylJ2_triplet) + radical(RCCJC) + radical(RCCJ)

C6H8(652)

[CH]=C([CH2])C[CH][CH2]

80.13

653.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
176.09	96.42	28.90	40.50	57.49	67.27
Thermo group additivity estimation: group(Cs-(Cds-Cds)CsCsH) + gauche(Cs(CsCsRR)) + other(R) + group(Cs-CsHHH) + gauche(Cs(Cs(CsRR)RRR)) + other(R) + group(Cs-CsHHH) + gauche(Cs(Cs(CsRR)RRR)) + other(R) + group(Cs-(Cds- Cds)HHH) + gauche(Cs(RRRR)) + other(R) + group(Cds-CdsCsH) + gauche(CsOsCdSs) + other(R) + group(Cds-CdsCsH) + gauche(CsOsCdSs) + other(R) + radical(Cds_S) + radical(Isobutyl) + radical(Isobutyl) + radical(Allyl_P)

C6H8(653)

[CH2][C]=CC([CH2])[CH2]

80.13

654.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
172.11	97.52	30.66	44.17	64.15	75.88
Thermo group additivity estimation: group(Cs-(Cds-Cds)CsCsH) + gauche(Cs(CsCsRR)) + other(R) + group(Cs-CsHHH) + gauche(Cs(Cs(CsRR)RRR)) + other(R) + group(Cs-CsHHH) + gauche(Cs(Cs(CsRR)RRR)) + other(R) + group(Cs-(Cds- Cds)HHH) + gauche(Cs(RRRR)) + other(R) + group(Cds-CdsCsCs) + gauche(Cd(Cs(CsCsR)Cs)) + other(R) + group(Cds-CdsHH) + gauche(CsOsCdSs) + other(R) + radical(Isobutyl) + radical(Isobutyl) + radical(AllylJ2_triplet)

C6H8(654)

[CH]=C([CH2])C([CH2])[CH2]

80.13

655.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
59.84	86.73	27.65	39.82	57.20	66.55
Thermo group additivity estimation: group(Cs-(Cds-Cds)CsHH) + gauche(Cs(CsRRR)) + other(R) + group(Cs-CtCsHH) + gauche(Cs(CsRRR)) + other(R) + group(Cds-CdsCsH) + gauche(CsOsCdSs) + other(R) + group(Cds-CdsHH) + gauche(CsOsCdSs) + other(R) + group(Ct-CtCs) + other(R) + group(Ct-CtH) + other(R)

C6H8(655)

C#CCCC=C

80.13

656.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
125.16	93.78	28.45	40.33	57.24	67.27
Thermo group additivity estimation: group(Cs-(Cds-Cdd-Cd)CsCsH) + gauche(Cs(CsCsRR)) + other(R) + group(Cs-CsHHH) + gauche(Cs(Cs(CsRR)RRR)) + other(R) + group(Cs-CsHHH) + gauche(Cs(Cs(CsRR)RRR)) + other(R) + group(Cds- CdsCsH) + gauche(CsOsCdSs) + other(R) + group(Cds-CdsHH) + gauche(CsOsCdSs) + other(R) + group(Cdd-CdsCds) + other(R) + radical(Isobutyl) + radical(Isobutyl)

C6H8(656)

[CH2]C([CH2])C=C=C

80.13

657.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
124.50	97.57	27.41	38.70	56.52	65.28
Thermo group additivity estimation: group(Cs-CsCsHH) + gauche(Cs(CsCsRR)) + other(R) + group(Cs-(Cds-Cds)CsHH) + gauche(Cs(Cs(CsRR)RRR)) + other(R) + group (Cs-CsHHH) + gauche(Cs(Cs(CsRR)RRR)) + other(R) + group(Cds-CdsCsH) + gauche(CsOsCdSs) + other(R) + group(Cds-CdsHH) + gauche(CsOsCdSs) + other(R) + group(Cdd-CdsCds) + other(R) + radical(RCCJ) + radical(RCCJC)

C6H8(657)

[CH2][CH]CC=C=C

80.13

658.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
136.17	93.96	28.18	39.88	57.08	64.96
Thermo group additivity estimation: group(Cs-(Cds-Cds)CsHH) + gauche(Cs(CsRRR)) + other(R) + group(Cs-(Cds-Cds)CsHH) + gauche(Cs(CsRRR)) + other(R) + group(Cds- CdsCsH) + gauche(CsOsCdSs) + other(R) + group(Cds-CdsCsH) + gauche(CsOsCdSs) + other(R) + group(Cds-CdsHH) + gauche(CsOsCdSs) + other(R) + group(Cds-CdsHH) + gauche(CsOsCdSs) + other(R) + radical(Cds_S) + radical(Cds_P)

C6H8(658)

[CH]=[C]CCC=C

80.13

659.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
201.37	104.19	28.51	38.93	55.97	64.58
Thermo group additivity estimation: group(Cs-CsCsHH) + gauche(Cs(Cs(CsRR)CsRR)) + other(R) + group(Cs-CsCsHH) + gauche(Cs(Cs(CsRR)CsRR)) + other(R) + group(Cs -(Cds-Cds)CsHH) + gauche(Cs(Cs(CsRR)RRR)) + other(R) + group(Cs-CsHHH) + gauche(Cs(Cs(CsRR)RRR)) + other(R) + group(Cds-CdsCsH) + gauche(CsOsCdSs) + other(R) + group(Cds-CdsHH) + gauche(CsOsCdSs) + other(R) + radical(RCCJ) + radical(Cds_P) + radical(RCCJC) + radical(Cds_S)

C6H8(659)

[CH]=[C]CC[CH][CH2]

80.13

660.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
201.78	100.40	29.49	40.54	56.80	66.49
Thermo group additivity estimation: group(Cs-CsCsCsH) + gauche(Cs(CsCsCsR)) + other(R) + group(Cs-(Cds-Cds)CsHH) + gauche(Cs(Cs(CsCsR)RRR)) + other(R) + group (Cs-CsHHH) + gauche(Cs(Cs(CsCsR)RRR)) + other(R) + group(Cs-CsHHH) + gauche(Cs(Cs(CsCsR)RRR)) + other(R) + group(Cds-CdsCsH) + gauche(CsOsCdSs) + other(R) + group(Cds-CdsHH) + gauche(CsOsCdSs) + other(R) + radical(Cds_S) + radical(Cds_P) + radical(Isobutyl) + radical(Isobutyl)

C6H8(660)

[CH]=[C]CC([CH2])[CH2]

80.13

661.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
59.61	87.36	27.11	39.63	57.43	65.67
Thermo group additivity estimation: group(Cs-(Cds-Cds)(Cds-Cds)HH) + gauche(Cs(RRRR)) + other(R) + group(Cds-CdsCsH) + gauche(CsOsCdSs) + other(R) + group(Cds-CdsCsH) + gauche(CsOsCdSs) + other(R) + group(Cds-CdsHH) + gauche(CsOsCdSs) + other(R) + group(Cds-CdsHH) + gauche(CsOsCdSs) + other(R) + group(Cdd-CdsCds) + other(R)

C6H8(661)

C=C=CCC=C

80.13

662.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
116.74	88.54	27.29	37.91	53.42	61.75
Thermo group additivity estimation: group(Cs-(Cds-Cds)CsHH) + gauche(Cs(CsRRR)) + other(R) + group(Cs-CtCsHH) + gauche(Cs(CsRRR)) + other(R) + group(Cds-CdsCsH) + gauche(CsOsCdSs) + other(R) + group(Cds-CdsHH) + gauche(CsOsCdSs) + other(R) + group(Ct-CtCs) + other(R) + group(Ct-CtH) + other(R) + radical(Cds_S)

C6H7(662)

C#CCC[C]=C

79.12

663.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
93.49	81.74	27.56	39.20	54.69	62.25
Thermo group additivity estimation: group(Cs-(Cds-Cds)CtHH) + gauche(Cs(RRRR)) + other(R) + group(Cs-(Cds-Cds)HHH) + gauche(Cs(RRRR)) + other(R) + group(Cds- CdsCsCs) + gauche(Cd(CsCs)) + other(R) + group(Cds-CdsHH) + gauche(CsOsCdSs) + other(R) + group(Ct-CtCs) + other(R) + group(Ct-CtH) + other(R) + radical(Allyl_P)

C6H7(663)

C#CCC([CH2])=C

79.12

664.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
113.25	83.35	26.92	39.38	56.53	66.53
Thermo group additivity estimation: group(Cs-(Cds-Cds)HHH) + gauche(Cs(RRRR)) + other(R) + group(Cs-(Cds-Cds)HHH) + gauche(Cs(RRRR)) + other(R) + group(Cds- CdsCsCs) + gauche(Cd(CsCs)) + other(R) + group(Cds-Cds(Cds-Cds)H) + gauche(CsOsCdSs) + other(R) + group(Cds-Cds(Cds-Cds)H) + gauche(CsOsCdSs) + other(R) + group(Cds-CdsHH) + gauche(CsOsCdSs) + other(R) + radical(C=CC=CCJ) + radical(C=CJC=C) + radical(C=CC=CCJ)

C6H7(664)

[CH2]C([CH2])=C[C]=C

79.12

665.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
134.57	82.90	30.75	44.73	62.58	71.51
Thermo group additivity estimation: group(Cs-(Cds-Cds)HHH) + gauche(Cs(RRRR)) + other(R) + group(Cs-(Cds-Cds)HHH) + gauche(Cs(RRRR)) + other(R) + group(Cds-Cds (Cds-Cds)Cs) + gauche(CsOsCdSs) + other(R) + group(Cds-Cds(Cds-Cds)Cs) + gauche(CsOsCdSs) + other(R) + group(Cds-CdsHH) + gauche(CsOsCdSs) + other(R) + group(Cds-CdsHH) + gauche(CsOsCdSs) + other(R) + radical(Allyl_P) + radical(AllylJ2_triplet)

C6H7(665)

[CH]=C([CH2])C([CH2])=C

79.12

666.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
167.43	91.81	27.14	38.00	53.74	60.93
Thermo group additivity estimation: group(Cs-(Cds-Cds)(Cds-Cds)HH) + gauche(Cs(RRRR)) + other(R) + group(Cs-(Cds-Cds)HHH) + gauche(Cs(RRRR)) + other(R) + group(Cds-CdsCsH) + gauche(CsOsCdSs) + other(R) + group(Cds-CdsCsH) + gauche(CsOsCdSs) + other(R) + group(Cds-CdsCsH) + gauche(CsOsCdSs) + other(R) + group(Cds-CdsHH) + gauche(CsOsCdSs) + other(R) + radical(Cds_S) + radical(Allyl_P) + radical(Cds_S)

C6H7(666)

[CH2][C]=CC[C]=C

79.12

667.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
162.45	92.91	29.00	41.54	60.61	69.50
Thermo group additivity estimation: group(Cs-(Cds-Cds)(Cds-Cds)HH) + gauche(Cs(RRRR)) + other(R) + group(Cs-(Cds-Cds)HHH) + gauche(Cs(RRRR)) + other(R) + group(Cds-CdsCsCs) + gauche(Cd(CsCs)) + other(R) + group(Cds-CdsCsH) + gauche(CsOsCdSs) + other(R) + group(Cds-CdsHH) + gauche(CsOsCdSs) + other(R) + group(Cds-CdsHH) + gauche(CsOsCdSs) + other(R) + radical(Cds_S) + radical(AllylJ2_triplet)

C6H7(667)

[CH]=C([CH2])C[C]=C

79.12

668.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
116.51	89.17	26.78	37.71	53.69	60.88
Thermo group additivity estimation: group(Cs-(Cds-Cds)(Cds-Cds)HH) + gauche(Cs(RRRR)) + other(R) + group(Cds-CdsCsH) + gauche(CsOsCdSs) + other(R) + group(Cds-CdsCsH) + gauche(CsOsCdSs) + other(R) + group(Cds-CdsHH) + gauche(CsOsCdSs) + other(R) + group(Cds-CdsHH) + gauche(CsOsCdSs) + other(R) + group(Cdd-CdsCds) + other(R) + radical(Cds_S)

C6H7(668)

C=[C]CC=C=C

79.12

669.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
88.28	79.47	28.54	40.90	55.68	62.90
Thermo group additivity estimation: group(Cs-(Cds-Cds)HHH) + gauche(Cs(RRRR)) + other(R) + group(Cds-Cds(Cds-Cds)Cs) + gauche(CsOsCdSs) + other(R) + group(Cds- Cds(Cds-Cds)H) + gauche(CsOsCdSs) + other(R) + group(Cds-CdsHH) + gauche(CsOsCdSs) + other(R) + group(Cds-CdsHH) + gauche(CsOsCdSs) + other(R) + group(Cdd-CdsCds) + other(R) + radical(Allyl_P)

C6H7(669)

[CH2]C(=C)C=C=C

79.12

670.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
169.05	90.36	28.23	39.38	54.59	61.49
Thermo group additivity estimation: group(Cs-(Cds-Cds)(Cds-Cds)HH) + gauche(Cs(RRRR)) + other(R) + group(Cs-(Cds-Cds)HHH) + gauche(Cs(RRRR)) + other(R) + group(Cds-CdsCsCs) + gauche(Cd(CsCs)) + other(R) + group(Cds-CdsCsH) + gauche(CsOsCdSs) + other(R) + group(Cds-CdsHH) + gauche(CsOsCdSs) + other(R) + group(Cds-CdsHH) + gauche(CsOsCdSs) + other(R) + radical(Cds_S) + radical(Allyl_P) + radical(Cds_P)

C6H7(670)

[CH]=[C]CC([CH2])=C

79.12

671.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
193.07	95.77	27.74	38.11	53.03	60.25
Thermo group additivity estimation: group(Cs-(Cds-Cds)CsHH) + gauche(Cs(CsRRR)) + other(R) + group(Cs-(Cds-Cds)CsHH) + gauche(Cs(CsRRR)) + other(R) + group(Cds- CdsCsH) + gauche(CsOsCdSs) + other(R) + group(Cds-CdsCsH) + gauche(CsOsCdSs) + other(R) + group(Cds-CdsHH) + gauche(CsOsCdSs) + other(R) + group(Cds-CdsHH) + gauche(CsOsCdSs) + other(R) + radical(Cds_S) + radical(Cds_S) + radical(Cds_P)

C6H7(671)

[CH]=[C]CC[C]=C

79.12

672.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
145.98	85.68	28.19	39.96	57.37	65.68
Thermo group additivity estimation: group(Cs-(Cds-Cds)CtHH) + gauche(Cs(RRRR)) + other(R) + group(Cs-(Cds-Cds)HHH) + gauche(Cs(RRRR)) + other(R) + group(Cds- CdsCsCs) + gauche(Cd(CsCs)) + other(R) + group(Cds-CdsHH) + gauche(CsOsCdSs) + other(R) + group(Ct-CtCs) + other(R) + group(Ct-CtH) + other(R) + radical(AllylJ2_triplet)

C6H6(672)

[CH]=C([CH2])CC#C

78.11

673.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
150.23	84.73	25.79	35.79	50.32	57.89
Thermo group additivity estimation: group(Cs-(Cds-Cds)CsHH) + gauche(Cs(CsRRR)) + other(R) + group(Cs-CtCsHH) + gauche(Cs(CsRRR)) + other(R) + group(Cds-CdsCsH) + gauche(CsOsCdSs) + other(R) + group(Cds-CdsHH) + gauche(CsOsCdSs) + other(R) + group(Ct-CtCs) + other(R) + group(Ct-CtH) + other(R) + radical(Cds_S) + radical(Allyl_S)

C6H6(673)

C#CCC=[C][CH2]

78.11

674.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
179.93	85.91	25.20	36.11	51.48	59.83
Thermo group additivity estimation: group(Cs-(Cds-Cds)HHH) + gauche(Cs(RRRR)) + other(R) + group(Cs-(Cds-Cds)HHH) + gauche(Cs(RRRR)) + other(R) + group(Cds- CdsCsH) + gauche(CsOsCdSs) + other(R) + group(Cds-CdsCsH) + gauche(CsOsCdSs) + other(R) + group(Cds-Cds(Cds-Cds)H) + gauche(CsOsCdSs) + other(R) + group(Cds- Cds(Cds-Cds)H) + gauche(CsOsCdSs) + other(R) + radical(C=CC=CCJ) + radical(Cds_S) + radical(Cds_S) + radical(C=CC=CCJ)

C6H6(674)

[CH2][C]=CC=[C][CH2]

78.11

675.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
173.95	86.27	28.74	41.33	59.10	69.00
Thermo group additivity estimation: group(Cs-(Cds-Cds)HHH) + gauche(Cs(RRRR)) + other(R) + group(Cs-(Cds-Cds)HHH) + gauche(Cs(RRRR)) + other(R) + group(Cds- CdsCsCs) + gauche(Cd(CsCs)) + other(R) + group(Cds-Cds(Cds-Cds)H) + gauche(CsOsCdSs) + other(R) + group(Cds-Cds(Cds-Cds)H) + gauche(CsOsCdSs) + other(R) + group(Cds-CdsHH) + gauche(CsOsCdSs) + other(R) + radical(C=CC=CCJ) + radical(C=CJC=C) + radical(AllylJ2_triplet)

C6H6(675)

[CH]C([CH2])=C[C]=C

78.11

676.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
187.07	85.46	31.33	45.54	65.15	74.96
Thermo group additivity estimation: group(Cs-(Cds-Cds)HHH) + gauche(Cs(RRRR)) + other(R) + group(Cs-(Cds-Cds)HHH) + gauche(Cs(RRRR)) + other(R) + group(Cds-Cds (Cds-Cds)Cs) + gauche(CsOsCdSs) + other(R) + group(Cds-Cds(Cds-Cds)Cs) + gauche(CsOsCdSs) + other(R) + group(Cds-CdsHH) + gauche(CsOsCdSs) + other(R) + group(Cds-CdsHH) + gauche(CsOsCdSs) + other(R) + radical(AllylJ2_triplet) + radical(AllylJ2_triplet)

C6H6(676)

[CH]=C([CH2])C(=[CH])[CH2]

78.11

677.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
99.50	81.32	26.63	36.42	50.24	58.77
Thermo group additivity estimation: group(Cs-CtCsHH) + gauche(Cs(CsRRR)) + other(R) + group(Cs-CtCsHH) + gauche(Cs(CsRRR)) + other(R) + group(Ct-CtCs) + other(R) + group(Ct-CtCs) + other(R) + group(Ct-CtH) + other(R) + group(Ct-CtH) + other(R)

C6H6(677)

C#CCCC#C

78.11

678.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
140.77	83.41	29.11	41.70	58.25	66.35
Thermo group additivity estimation: group(Cs-(Cds-Cds)HHH) + gauche(Cs(RRRR)) + other(R) + group(Cds-Cds(Cds-Cds)Cs) + gauche(CsOsCdSs) + other(R) + group(Cds- Cds(Cds-Cds)H) + gauche(CsOsCdSs) + other(R) + group(Cds-CdsHH) + gauche(CsOsCdSs) + other(R) + group(Cds-CdsHH) + gauche(CsOsCdSs) + other(R) + group(Cdd-CdsCds) + other(R) + radical(AllylJ2_triplet)

C6H6(678)

[CH]=C([CH2])C=C=C

78.11

679.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
135.03	80.78	28.40	38.87	52.23	59.93
Thermo group additivity estimation: group(Cds-Cds(Cds-Cds)H) + gauche(CsOsCdSs) + other(R) + group(Cds-Cds(Cds-Cds)H) + gauche(CsOsCdSs) + other(R) + group(Cds- Cds(Cds-Cds)H) + gauche(CsOsCdSs) + other(R) + group(Cds-Cds(Cds-Cds)H) + gauche(CsOsCdSs) + other(R) + group(Cds-CdsHH) + gauche(CsOsCdSs) + other(R) + group(Cds-CdsHH) + gauche(CsOsCdSs) + other(R) + radical(C=CJC=C) + radical(C=CJC=C)

C6H6(679)

[CH2][C]=CC=C=C

78.11

680.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
175.83	89.93	27.08	36.61	49.88	57.26
Thermo group additivity estimation: group(Cs-(Cds-Cds)CsHH) + gauche(Cs(CsRRR)) + other(R) + group(Cs-CtCsHH) + gauche(Cs(CsRRR)) + other(R) + group(Cds-CdsCsH) + gauche(CsOsCdSs) + other(R) + group(Cds-CdsHH) + gauche(CsOsCdSs) + other(R) + group(Ct-CtCs) + other(R) + group(Ct-CtH) + other(R) + radical(Cds_P) + radical(Cds_S)

C6H6(680)

[CH]=[C]CCC#C

78.11

681.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
226.53	93.20	26.91	36.73	50.14	56.45
Thermo group additivity estimation: group(Cs-(Cds-Cds)(Cds-Cds)HH) + gauche(Cs(RRRR)) + other(R) + group(Cs-(Cds-Cds)HHH) + gauche(Cs(RRRR)) + other(R) + group(Cds-CdsCsH) + gauche(CsOsCdSs) + other(R) + group(Cds-CdsCsH) + gauche(CsOsCdSs) + other(R) + group(Cds-CdsCsH) + gauche(CsOsCdSs) + other(R) + group(Cds-CdsHH) + gauche(CsOsCdSs) + other(R) + radical(Allyl_P) + radical(Cds_S) + radical(Cds_P) + radical(Cds_S)

C6H6(681)

[CH]=[C]CC=[C][CH2]

78.11

682.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
221.55	94.30	28.74	40.27	57.03	64.97
Thermo group additivity estimation: group(Cs-(Cds-Cds)(Cds-Cds)HH) + gauche(Cs(RRRR)) + other(R) + group(Cs-(Cds-Cds)HHH) + gauche(Cs(RRRR)) + other(R) + group(Cds-CdsCsCs) + gauche(Cd(CsCs)) + other(R) + group(Cds-CdsCsH) + gauche(CsOsCdSs) + other(R) + group(Cds-CdsHH) + gauche(CsOsCdSs) + other(R) + group(Cds-CdsHH) + gauche(CsOsCdSs) + other(R) + radical(AllylJ2_triplet) + radical(Cds_S) + radical(Cds_P)

C6H6(682)

[CH]=[C]CC(=[CH])[CH2]

78.11

683.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
100.04	81.94	25.97	36.13	50.45	57.07
Thermo group additivity estimation: group(Cs-(Cds-Cds)CtHH) + gauche(Cs(RRRR)) + other(R) + group(Cds-CdsCsH) + gauche(CsOsCdSs) + other(R) + group(Cds-CdsHH) + gauche(CsOsCdSs) + other(R) + group(Cdd-CdsCds) + other(R) + group(Ct-CtCs) + other(R) + group(Ct-CtH) + other(R)

C6H6(683)

C#CCC=C=C

78.11

684.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
175.60	90.56	26.52	36.44	50.11	56.37
Thermo group additivity estimation: group(Cs-(Cds-Cds)(Cds-Cds)HH) + gauche(Cs(RRRR)) + other(R) + group(Cds-CdsCsH) + gauche(CsOsCdSs) + other(R) + group(Cds-CdsCsH) + gauche(CsOsCdSs) + other(R) + group(Cds-CdsHH) + gauche(CsOsCdSs) + other(R) + group(Cds-CdsHH) + gauche(CsOsCdSs) + other(R) + group(Cdd-CdsCds) + other(R) + radical(Cds_S) + radical(Cds_P)

C6H6(684)

[CH]=[C]CC=C=C

78.11

685.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
252.17	95.78	27.58	36.76	49.57	55.75
Thermo group additivity estimation: group(Cs-(Cds-Cds)CsHH) + gauche(Cs(CsRRR)) + other(R) + group(Cs-(Cds-Cds)CsHH) + gauche(Cs(CsRRR)) + other(R) + group(Cds- CdsCsH) + gauche(CsOsCdSs) + other(R) + group(Cds-CdsCsH) + gauche(CsOsCdSs) + other(R) + group(Cds-CdsHH) + gauche(CsOsCdSs) + other(R) + group(Cds-CdsHH) + gauche(CsOsCdSs) + other(R) + radical(Cds_P) + radical(Cds_S) + radical(Cds_S) + radical(Cds_P)

C6H6(685)

[CH]=[C]CC[C]=[CH]

78.11

686.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
94.48	78.60	26.90	37.86	51.34	57.74
Thermo group additivity estimation: group(Cds-Cds(Cds-Cds)H) + gauche(CsOsCdSs) + other(R) + group(Cds-Cds(Cds-Cds)H) + gauche(CsOsCdSs) + other(R) + group(Cds- CdsHH) + gauche(CsOsCdSs) + other(R) + group(Cds-CdsHH) + gauche(CsOsCdSs) + other(R) + group(Cdd-CdsCds) + other(R) + group(Cdd-CdsCds) + other(R)

C6H6(686)

C=C=CC=C=C

78.11

687.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
111.52	68.75	18.20	29.58	42.45	48.84
Thermo group additivity estimation: group(Cs-(Cds-Cds)(Cds-Cds)HH) + other(R) + group(Cds-Cds(Cds-Cds)Cs) + other(R) + group(Cds-CdsCsH) + other(R) + group(Cds- Cds(Cds-Cds)H) + other(R) + group(Cds-CdsHH) + other(R) + ring(Cyclobutane) + radical(Cds_P)

C5H5(687)

[CH]=C1C=CC1

65.09

688.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
97.30	68.69	17.86	28.13	41.57	47.89
Thermo group additivity estimation: group(Cs-(Cds-Cds)(Cds-Cds)HH) + other(R) + group(Cds-CdsCsH) + other(R) + group(Cds-CdsCsH) + other(R) + group(Cds-Cds(Cds- Cds)H) + other(R) + group(Cds-Cds(Cds-Cds)H) + other(R) + ring(Cyclopentadiene) + radical(1,3-cyclopentadiene-vinyl-1)

C5H5(688)

[C]1=CC=CC1

65.09

689.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
108.14	70.76	20.82	28.25	37.94	42.88
Thermo group additivity estimation: group(Cs-CtCtHH) + gauche(Cs(RRRR)) + other(R) + group(Ct-CtCs) + other(R) + group(Ct-CtCs) + other(R) + group(Ct-CtH) + other(R) + group(Ct-CtH) + other(R)

C5H4(689)

C#CCC#C

64.09

690.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
122.74	77.75	21.70	29.52	41.01	46.62
Thermo group additivity estimation: group(Cs-(Cds-Cds)CtHH) + gauche(Cs(RRRR)) + other(R) + group(Cds-CdsCsH) + gauche(CsOsCdSs) + other(R) + group(Cds-CdsHH) + gauche(CsOsCdSs) + other(R) + group(Ct-CtCs) + other(R) + group(Ct-CtH) + other(R) + radical(Cds_S)

C5H5(690)

C#CC[C]=C

65.09

691.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
89.20	70.96	21.54	30.31	42.18	48.33
Thermo group additivity estimation: group(Cs-(Cds-Cds)HHH) + gauche(Cs(RRRR)) + other(R) + group(Cds-CdsCsH) + gauche(CsOsCdSs) + other(R) + group(Cds-CdsCtH) + gauche(CsOsCdSs) + other(R) + group(Ct-Ct(Cds-Cds)) + other(R) + group(Ct-CtH) + other(R) + radical(CTCC=CCJ)

C5H5(691)

C#C[CH]C=C

65.09

692.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
146.44	78.05	21.47	29.22	41.01	47.42
Thermo group additivity estimation: group(Cs-(Cds-Cds)CtHH) + gauche(Cs(RRRR)) + other(R) + group(Cds-CdsCsH) + gauche(CsOsCdSs) + other(R) + group(Cds-CdsHH) + gauche(CsOsCdSs) + other(R) + group(Ct-CtCs) + other(R) + group(Ct-CtH) + other(R) + radical(Acetyl)

C5H5(692)

[C]#CCC=C

65.09

693.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
148.89	75.89	22.62	32.38	45.65	51.79
Thermo group additivity estimation: group(Cs-(Cds-Cds)HHH) + gauche(Cs(RRRR)) + other(R) + group(Cds-CdsCsH) + gauche(CsOsCdSs) + other(R) + group(Cds-CdsCtH) + gauche(CsOsCdSs) + other(R) + group(Ct-Ct(Cds-Cds)) + other(R) + group(Ct-CtH) + other(R) + radical(AllylJ2_triplet)

C5H4(693)

[CH]C=CC#C

64.09

694.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
181.83	79.14	21.48	28.24	37.44	42.14
Thermo group additivity estimation: group(Cs-(Cds-Cds)CtHH) + gauche(Cs(RRRR)) + other(R) + group(Cds-CdsCsH) + gauche(CsOsCdSs) + other(R) + group(Cds-CdsHH) + gauche(CsOsCdSs) + other(R) + group(Ct-CtCs) + other(R) + group(Ct-CtH) + other(R) + radical(Cds_S) + radical(Cds_P)

C5H4(694)

[CH]=[C]CC#C

64.09

695.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
205.53	79.44	21.26	27.93	37.46	42.92
Thermo group additivity estimation: group(Cs-(Cds-Cds)CtHH) + gauche(Cs(RRRR)) + other(R) + group(Cds-CdsCsH) + gauche(CsOsCdSs) + other(R) + group(Cds-CdsHH) + gauche(CsOsCdSs) + other(R) + group(Ct-CtCs) + other(R) + group(Ct-CtH) + other(R) + radical(Cds_P) + radical(Acetyl)

C5H4(695)

[C]#CCC=[CH]

64.09

696.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
143.60	82.76	22.86	32.21	44.92	50.94
Thermo group additivity estimation: group(Cs-(Cds-Cds)(Cds-Cds)HH) + gauche(Cs(RRRR)) + other(R) + group(Cds-CdsCsH) + gauche(CsOsCdSs) + other(R) + group(Cds-CdsCsH) + gauche(CsOsCdSs) + other(R) + group(Cds-CdsHH) + gauche(CsOsCdSs) + other(R) + group(Cds-CdsHH) + gauche(CsOsCdSs) + other(R) + radical(Cds_P) + radical(Cds_P)

C5H6(696)

[CH]=CCC=[CH]

66.10

697.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
135.15	91.70	28.97	40.76	57.48	65.19
Thermo group additivity estimation: group(Cs-(Cds-Cds)(Cds-Cds)HH) + gauche(Cs(RRRR)) + other(R) + group(Cs-(Cds-Cds)HHH) + gauche(Cs(RRRR)) + other(R) + group(Cds-CdsCsCs) + gauche(Cd(CsCs)) + other(R) + group(Cds-CdsCsH) + gauche(CsOsCdSs) + other(R) + group(Cds-CdsHH) + gauche(CsOsCdSs) + other(R) + group(Cds-CdsHH) + gauche(CsOsCdSs) + other(R) + radical(Cds_P) + radical(Cds_P)

C6H8(697)

[CH]=CCC(=[CH])C

80.13

698.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
133.53	93.15	27.87	39.38	56.64	64.64
Thermo group additivity estimation: group(Cs-(Cds-Cds)(Cds-Cds)HH) + gauche(Cs(RRRR)) + other(R) + group(Cs-(Cds-Cds)HHH) + gauche(Cs(RRRR)) + other(R) + group(Cds-CdsCsH) + gauche(CsOsCdSs) + other(R) + group(Cds-CdsCsH) + gauche(CsOsCdSs) + other(R) + group(Cds-CdsCsH) + gauche(CsOsCdSs) + other(R) + group(Cds-CdsHH) + gauche(CsOsCdSs) + other(R) + radical(Cds_S) + radical(Cds_P)

C6H8(698)

[CH]=CC[C]=CC

80.13

699.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
130.39	101.50	34.09	49.03	69.95	79.54
Thermo group additivity estimation: group(Cs-(Cds-Cds)CsHH) + gauche(Cs(CsRRR)) + other(R) + group(Cs-(Cds-Cds)(Cds-Cds)HH) + gauche(Cs(RRRR)) + other(R) + group(Cs-CsHHH) + gauche(Cs(CsRRR)) + other(R) + group(Cds-CdsCsCs) + gauche(Cd(Cs(CsRR)Cs)) + other(R) + group(Cds-CdsCsH) + gauche(CsOsCdSs) + other(R) + group(Cds-CdsHH) + gauche(CsOsCdSs) + other(R) + group(Cds-CdsHH) + gauche(CsOsCdSs) + other(R) + radical(Cds_P) + radical(Cds_P)

C7H10(699)

[CH]=CCC(=[CH])CC

94.15

700.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
128.77	102.95	33.04	47.62	69.15	78.99
Thermo group additivity estimation: group(Cs-(Cds-Cds)CsHH) + gauche(Cs(CsRRR)) + other(R) + group(Cs-(Cds-Cds)(Cds-Cds)HH) + gauche(Cs(RRRR)) + other(R) + group(Cs-CsHHH) + gauche(Cs(CsRRR)) + other(R) + group(Cds-CdsCsH) + gauche(CsOsCdSs) + other(R) + group(Cds-CdsCsH) + gauche(CsOsCdSs) + other(R) + group(Cds-CdsCsH) + gauche(CsOsCdSs) + other(R) + group(Cds-CdsHH) + gauche(CsOsCdSs) + other(R) + radical(Cds_P) + radical(Cds_S)

C7H10(700)

[CH]=CC[C]=CCC

94.15

701.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
53.21	94.33	32.38	47.40	69.32	79.72
Thermo group additivity estimation: group(Cs-(Cds-Cds)CsHH) + gauche(Cs(CsRRR)) + other(R) + group(Cs-(Cds-Cds)CtHH) + gauche(Cs(RRRR)) + other(R) + group(Cs- CsHHH) + gauche(Cs(CsRRR)) + other(R) + group(Cds-CdsCsH) + gauche(CsOsCdSs) + other(R) + group(Cds-CdsCsH) + gauche(CsOsCdSs) + other(R) + group(Ct-CtCs) + other(R) + group(Ct-CtH) + other(R)

C7H10(701)

C#CCC=CCC

94.15

702.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
102.21	97.74	31.67	45.47	65.68	75.06
Thermo group additivity estimation: group(Cs-(Cds-Cds)CsHH) + gauche(Cs(CsRRR)) + other(R) + group(Cs-(Cds-Cds)CtHH) + gauche(Cs(RRRR)) + other(R) + group(Cs- CsHHH) + gauche(Cs(CsRRR)) + other(R) + group(Cds-CdsCsH) + gauche(CsOsCdSs) + other(R) + group(Cds-CdsCsH) + gauche(CsOsCdSs) + other(R) + group(Ct-CtCs) + other(R) + group(Ct-CtH) + other(R) + radical(RCCJ)

C7H9(702)

C#CCC=CC[CH2]

93.15

703.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
177.77	106.36	32.20	45.78	65.36	74.33
Thermo group additivity estimation: group(Cs-(Cds-Cds)CsHH) + gauche(Cs(CsRRR)) + other(R) + group(Cs-(Cds-Cds)(Cds-Cds)HH) + gauche(Cs(RRRR)) + other(R) + group(Cs-CsHHH) + gauche(Cs(CsRRR)) + other(R) + group(Cds-CdsCsH) + gauche(CsOsCdSs) + other(R) + group(Cds-CdsCsH) + gauche(CsOsCdSs) + other(R) + group(Cds-CdsCsH) + gauche(CsOsCdSs) + other(R) + group(Cds-CdsHH) + gauche(CsOsCdSs) + other(R) + radical(Cds_P) + radical(RCCJ) + radical(Cds_S)

C7H9(703)

[CH]=CC[C]=CC[CH2]

93.15

704.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
179.39	104.91	33.30	47.16	66.21	74.88
Thermo group additivity estimation: group(Cs-(Cds-Cds)CsHH) + gauche(Cs(CsRRR)) + other(R) + group(Cs-(Cds-Cds)(Cds-Cds)HH) + gauche(Cs(RRRR)) + other(R) + group(Cs-CsHHH) + gauche(Cs(CsRRR)) + other(R) + group(Cds-CdsCsCs) + gauche(Cd(Cs(CsRR)Cs)) + other(R) + group(Cds-CdsCsH) + gauche(CsOsCdSs) + other(R) + group(Cds-CdsHH) + gauche(CsOsCdSs) + other(R) + group(Cds-CdsHH) + gauche(CsOsCdSs) + other(R) + radical(Cds_P) + radical(RCCJ) + radical(Cds_P)

C7H9(704)

[CH]=CCC(=[CH])C[CH2]

93.15

705.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
125.46	110.92	39.55	57.28	82.34	93.76
Thermo group additivity estimation: group(Cs-CsCsHH) + gauche(Cs(CsCsRR)) + other(R) + group(Cs-(Cds-Cds)CsHH) + gauche(Cs(Cs(CsRR)RRR)) + other(R) + group(Cs-(Cds-Cds)(Cds-Cds)HH) + gauche(Cs(RRRR)) + other(R) + group(Cs-CsHHH) + gauche(Cs(Cs(CsRR)RRR)) + other(R) + group(Cds-CdsCsCs) + gauche(Cd(Cs(CsRR)Cs)) + other(R) + group(Cds-CdsCsH) + gauche(CsOsCdSs) + other(R) + group(Cds-CdsHH) + gauche(CsOsCdSs) + other(R) + group(Cds-CdsHH) + gauche(CsOsCdSs) + other(R) + radical(Cds_P) + radical(Cds_P)

C8H12(705)

[CH]=CCC(=[CH])CCC

108.18

706.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
123.84	112.37	38.45	55.90	81.49	93.20
Thermo group additivity estimation: group(Cs-CsCsHH) + gauche(Cs(CsCsRR)) + other(R) + group(Cs-(Cds-Cds)CsHH) + gauche(Cs(Cs(CsRR)RRR)) + other(R) + group(Cs-(Cds-Cds)(Cds-Cds)HH) + gauche(Cs(RRRR)) + other(R) + group(Cs-CsHHH) + gauche(Cs(Cs(CsRR)RRR)) + other(R) + group(Cds-CdsCsH) + gauche(CsOsCdSs) + other(R) + group(Cds-CdsCsH) + gauche(CsOsCdSs) + other(R) + group(Cds-CdsCsH) + gauche(CsOsCdSs) + other(R) + group(Cds-CdsHH) + gauche(CsOsCdSs) + other(R) + radical(Cds_S) + radical(Cds_P)

C8H12(706)

[CH]=CC[C]=CCCC

108.18

707.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
48.28	103.75	37.93	55.59	81.80	93.95
Thermo group additivity estimation: group(Cs-CsCsHH) + gauche(Cs(CsCsRR)) + other(R) + group(Cs-(Cds-Cds)CsHH) + gauche(Cs(Cs(CsRR)RRR)) + other(R) + group (Cs-CsHHH) + gauche(Cs(Cs(CsRR)RRR)) + other(R) + group(Cs-(Cds-Cds)CtHH) + gauche(Cs(RRRR)) + other(R) + group(Cds-CdsCsH) + gauche(CsOsCdSs) + other(R) + group(Cds-CdsCsH) + gauche(CsOsCdSs) + other(R) + group(Ct-CtCs) + other(R) + group(Ct-CtH) + other(R)

C8H12(707)

C#CCC=CCCC

108.18

708.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
156.93	95.56	32.66	46.52	63.21	71.24
Thermo group additivity estimation: group(Cs-(Cds-Cds)(Cds-Cds)HH) + gauche(Cs(RRRR)) + other(R) + group(Cds-Cds(Cds-Cds)Cs) + gauche(CsOsCdSs) + other(R) + group(Cds-CdsCsH) + gauche(CsOsCdSs) + other(R) + group(Cds-Cds(Cds- Cds)H) + gauche(CsOsCdSs) + other(R) + group(Cds-CdsHH) + gauche(CsOsCdSs) + other(R) + group(Cds-CdsHH) + gauche(CsOsCdSs) + other(R) + group(Cds-CdsHH) + gauche(CsOsCdSs) + other(R) + radical(Cds_P) + radical(Cds_P)

C7H8(708)

[CH]=CCC(=[CH])C=C

92.14

709.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
154.96	97.32	31.61	45.08	62.45	70.67
Thermo group additivity estimation: group(Cs-(Cds-Cds)(Cds-Cds)HH) + gauche(Cs(RRRR)) + other(R) + group(Cds-CdsCsH) + gauche(CsOsCdSs) + other(R) + group(Cds-CdsCsH) + gauche(CsOsCdSs) + other(R) + group(Cds-Cds(Cds-Cds)H) + gauche(CsOsCdSs) + other(R) + group(Cds-Cds(Cds-Cds)H) + gauche(CsOsCdSs) + other(R) + group(Cds-CdsHH) + gauche(CsOsCdSs) + other(R) + group(Cds-CdsHH) + gauche(CsOsCdSs) + other(R) + radical(Cds_P) + radical(Cds_S)

C7H8(709)

[CH]=CC[C]=CC=C

92.14

710.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
79.40	88.70	30.97	44.88	62.63	71.41
Thermo group additivity estimation: group(Cs-(Cds-Cds)CtHH) + gauche(Cs(RRRR)) + other(R) + group(Cds-CdsCsH) + gauche(CsOsCdSs) + other(R) + group(Cds-Cds(Cds- Cds)H) + gauche(CsOsCdSs) + other(R) + group(Cds-Cds(Cds-Cds)H) + gauche(CsOsCdSs) + other(R) + group(Cds-CdsHH) + gauche(CsOsCdSs) + other(R) + group(Ct-CtCs) + other(R) + group(Ct-CtH) + other(R)

C7H8(710)

C#CCC=CC=C

92.14

711.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
138.50	90.09	30.79	43.54	59.16	66.88
Thermo group additivity estimation: group(Cs-(Cds-Cds)CtHH) + gauche(Cs(RRRR)) + other(R) + group(Cds-CdsCsH) + gauche(CsOsCdSs) + other(R) + group(Cds-Cds(Cds- Cds)H) + gauche(CsOsCdSs) + other(R) + group(Cds-Cds(Cds-Cds)H) + gauche(CsOsCdSs) + other(R) + group(Cds-CdsHH) + gauche(CsOsCdSs) + other(R) + group(Ct-CtCs) + other(R) + group(Ct-CtH) + other(R) + radical(Cds_P)

C7H7(711)

[CH]=CC=CCC#C

91.13

712.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
214.06	98.71	31.47	43.69	59.10	66.10
Thermo group additivity estimation: group(Cs-(Cds-Cds)(Cds-Cds)HH) + gauche(Cs(RRRR)) + other(R) + group(Cds-CdsCsH) + gauche(CsOsCdSs) + other(R) + group(Cds-CdsCsH) + gauche(CsOsCdSs) + other(R) + group(Cds-Cds(Cds-Cds)H) + gauche(CsOsCdSs) + other(R) + group(Cds-Cds(Cds-Cds)H) + gauche(CsOsCdSs) + other(R) + group(Cds-CdsHH) + gauche(CsOsCdSs) + other(R) + group(Cds-CdsHH) + gauche(CsOsCdSs) + other(R) + radical(Cds_S) + radical(Cds_P) + radical(Cds_P)

C7H7(712)

[CH]=CC=[C]CC=[CH]

91.13

713.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
216.03	96.95	32.47	45.18	59.75	66.72
Thermo group additivity estimation: group(Cs-(Cds-Cds)(Cds-Cds)HH) + gauche(Cs(RRRR)) + other(R) + group(Cds-Cds(Cds-Cds)Cs) + gauche(CsOsCdSs) + other(R) + group(Cds-CdsCsH) + gauche(CsOsCdSs) + other(R) + group(Cds-Cds(Cds- Cds)H) + gauche(CsOsCdSs) + other(R) + group(Cds-CdsHH) + gauche(CsOsCdSs) + other(R) + group(Cds-CdsHH) + gauche(CsOsCdSs) + other(R) + group(Cds-CdsHH) + gauche(CsOsCdSs) + other(R) + radical(Cds_P) + radical(Cds_P) + radical(Cds_P)

C7H7(713)

[CH]=CCC(=[CH])C=[CH]

91.13

714.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
149.06	104.15	37.88	54.21	75.32	85.19
Thermo group additivity estimation: group(Cs-(Cds-Cds)(Cds-Cds)HH) + gauche(Cs(RRRR)) + other(R) + group(Cs-(Cds-Cds)HHH) + gauche(Cs(RRRR)) + other(R) + group(Cds-Cds(Cds-Cds)Cs) + gauche(CsOsCdSs) + other(R) + group(Cds- CdsCsH) + gauche(CsOsCdSs) + other(R) + group(Cds-CdsCsH) + gauche(CsOsCdSs) + other(R) + group(Cds-Cds(Cds-Cds)H) + gauche(CsOsCdSs) + other(R) + group(Cds- CdsHH) + gauche(CsOsCdSs) + other(R) + group(Cds-CdsHH) + gauche(CsOsCdSs) + other(R) + radical(Cds_P) + radical(Cds_P)

C8H10(714)

[CH]=CCC(=[CH])C=CC

106.17

715.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
147.09	105.91	36.86	52.76	74.60	84.59
Thermo group additivity estimation: group(Cs-(Cds-Cds)(Cds-Cds)HH) + gauche(Cs(RRRR)) + other(R) + group(Cs-(Cds-Cds)HHH) + gauche(Cs(RRRR)) + other(R) + group(Cds-CdsCsH) + gauche(CsOsCdSs) + other(R) + group(Cds-CdsCsH) + gauche(CsOsCdSs) + other(R) + group(Cds-CdsCsH) + gauche(CsOsCdSs) + other(R) + group(Cds-Cds(Cds-Cds)H) + gauche(CsOsCdSs) + other(R) + group(Cds-Cds(Cds- Cds)H) + gauche(CsOsCdSs) + other(R) + group(Cds-CdsHH) + gauche(CsOsCdSs) + other(R) + radical(Cds_P) + radical(Cds_S)

C8H10(715)

[CH]=CC[C]=CC=CC

106.17

716.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
71.53	97.29	36.19	52.57	74.71	85.35
Thermo group additivity estimation: group(Cs-(Cds-Cds)CtHH) + gauche(Cs(RRRR)) + other(R) + group(Cs-(Cds-Cds)HHH) + gauche(Cs(RRRR)) + other(R) + group(Cds- CdsCsH) + gauche(CsOsCdSs) + other(R) + group(Cds-CdsCsH) + gauche(CsOsCdSs) + other(R) + group(Cds-Cds(Cds-Cds)H) + gauche(CsOsCdSs) + other(R) + group(Cds- Cds(Cds-Cds)H) + gauche(CsOsCdSs) + other(R) + group(Ct-CtCs) + other(R) + group (Ct-CtH) + other(R)

C8H10(716)

C#CCC=CC=CC

106.17

717.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
139.35	117.62	41.68	60.24	86.67	99.93
Thermo group additivity estimation: group(Cs-(Cds-Cds)CsCsH) + gauche(Cs(Cs(CsRR)CsRR)) + other(R) + group(Cs-CsCsHH) + gauche(Cs(Cs(CsRR)CsRR)) + other(R) + group(Cs-CsHHH) + gauche(Cs(Cs(CsRR)RRR)) + other(R) + group(Cs-(Cds-Cds)CtHH) + gauche(Cs(RRRR)) + other(R) + group(Cs- CsHHH) + gauche(Cs(Cs(CsRR)RRR)) + other(R) + group(Cds-CdsCsH) + gauche(CsOsCdSs) + other(R) + group(Cds-CdsCsH) + gauche(CsOsCdSs) + other(R) + group(Ct-CtCs) + other(R) + group(Ct-CtH) + other(R) + radical(RCCJ) + radical(Isobutyl)

C9H12(717)

C#CCC=CC([CH2])C[CH2]

120.19

718.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
138.69	121.48	40.62	58.38	85.31	98.65
Thermo group additivity estimation: group(Cs-CsCsHH) + gauche(Cs(Cs(CsRR)CsRR)) + other(R) + group(Cs-CsCsHH) + gauche(Cs(Cs(CsRR)CsRR)) + other(R) + group(Cs -(Cds-Cds)CsHH) + gauche(Cs(Cs(CsRR)RRR)) + other(R) + group(Cs-(Cds-Cds)CtHH) + gauche(Cs(RRRR)) + other(R) + group(Cs-CsHHH) + gauche(Cs(Cs(CsRR)RRR)) + other(R) + group(Cds-CdsCsH) + gauche(CsOsCdSs) + other(R) + group(Cds-CdsCsH) + gauche(CsOsCdSs) + other(R) + group(Ct-CtCs) + other(R) + group(Ct-CtH) + other(R) + radical(RCCJCC) + radical(RCCJ)

C9H12(718)

C#CCC=CC[CH]C[CH2]

120.19

719.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
150.68	118.65	42.25	61.24	87.44	99.09
Thermo group additivity estimation: group(Cs-(Cds-Cds)CsHH) + gauche(Cs(CsRRR)) + other(R) + group(Cs-(Cds-Cds)CsHH) + gauche(Cs(CsRRR)) + other(R) + group(Cs -(Cds-Cds)(Cds-Cds)HH) + gauche(Cs(RRRR)) + other(R) + group(Cds-CdsCsCs) + gauche(Cd(Cs(CsRR)Cs)) + other(R) + group(Cds-CdsCsH) + gauche(CsOsCdSs) + other(R) + group(Cds-CdsCsH) + gauche(CsOsCdSs) + other(R) + group(Cds-CdsHH) + gauche(CsOsCdSs) + other(R) + group(Cds-CdsHH) + gauche(CsOsCdSs) + other(R) + group(Cds-CdsHH) + gauche(CsOsCdSs) + other(R) + radical(Cds_P) + radical(Cds_P)

C9H12(719)

[CH]=CCC(=[CH])CCC=C

120.19

720.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
149.06	120.10	41.16	59.86	86.59	98.53
Thermo group additivity estimation: group(Cs-(Cds-Cds)CsHH) + gauche(Cs(CsRRR)) + other(R) + group(Cs-(Cds-Cds)CsHH) + gauche(Cs(CsRRR)) + other(R) + group(Cs -(Cds-Cds)(Cds-Cds)HH) + gauche(Cs(RRRR)) + other(R) + group(Cds-CdsCsH) + gauche(CsOsCdSs) + other(R) + group(Cds-CdsCsH) + gauche(CsOsCdSs) + other(R) + group(Cds-CdsCsH) + gauche(CsOsCdSs) + other(R) + group(Cds-CdsCsH) + gauche(CsOsCdSs) + other(R) + group(Cds-CdsHH) + gauche(CsOsCdSs) + other(R) + group(Cds-CdsHH) + gauche(CsOsCdSs) + other(R) + radical(Cds_S) + radical(Cds_P)

C9H12(720)

[CH]=CC[C]=CCCC=C

120.19

721.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
214.26	130.10	41.28	58.60	85.06	97.98
Thermo group additivity estimation: group(Cs-CsCsHH) + gauche(Cs(Cs(CsRR)CsRR)) + other(R) + group(Cs-CsCsHH) + gauche(Cs(Cs(CsRR)CsRR)) + other(R) + group(Cs -(Cds-Cds)CsHH) + gauche(Cs(Cs(CsRR)RRR)) + other(R) + group(Cs-(Cds-Cds)(Cds- Cds)HH) + gauche(Cs(RRRR)) + other(R) + group(Cs-CsHHH) + gauche(Cs(Cs(CsRR)RRR)) + other(R) + group(Cds-CdsCsH) + gauche(CsOsCdSs) + other(R) + group(Cds-CdsCsH) + gauche(CsOsCdSs) + other(R) + group(Cds-CdsCsH) + gauche(CsOsCdSs) + other(R) + group(Cds-CdsHH) + gauche(CsOsCdSs) + other(R) + radical(RCCJCC) + radical(RCCJ) + radical(Cds_S) + radical(Cds_P)

C9H12(721)

[CH]=CC[C]=CC[CH]C[CH2]

120.19

722.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
215.88	128.65	42.32	60.03	85.87	98.52
Thermo group additivity estimation: group(Cs-CsCsHH) + gauche(Cs(Cs(CsRR)CsRR)) + other(R) + group(Cs-CsCsHH) + gauche(Cs(Cs(CsRR)CsRR)) + other(R) + group(Cs -(Cds-Cds)CsHH) + gauche(Cs(Cs(CsRR)RRR)) + other(R) + group(Cs-(Cds-Cds)(Cds- Cds)HH) + gauche(Cs(RRRR)) + other(R) + group(Cs-CsHHH) + gauche(Cs(Cs(CsRR)RRR)) + other(R) + group(Cds-CdsCsCs) + gauche(Cd(Cs(CsRR)Cs)) + other(R) + group(Cds-CdsCsH) + gauche(CsOsCdSs) + other(R) + group(Cds-CdsHH) + gauche(CsOsCdSs) + other(R) + group(Cds-CdsHH) + gauche(CsOsCdSs) + other(R) + radical(Cds_P) + radical(Cds_P) + radical(RCCJCC) + radical(RCCJ)

C9H12(722)

[CH]=CCC(=[CH])C[CH]C[CH2]

120.19

723.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
214.92	126.24	42.26	60.55	86.32	99.25
Thermo group additivity estimation: group(Cs-(Cds-Cds)CsCsH) + gauche(Cs(Cs(CsRR)CsRR)) + other(R) + group(Cs-CsCsHH) + gauche(Cs(Cs(CsRR)CsRR)) + other(R) + group(Cs-(Cds-Cds)(Cds-Cds)HH) + gauche(Cs(RRRR)) + other(R) + group(Cs-CsHHH) + gauche(Cs(Cs(CsRR)RRR)) + other(R) + group(Cs-CsHHH) + gauche(Cs(Cs(CsRR)RRR)) + other(R) + group(Cds- CdsCsH) + gauche(CsOsCdSs) + other(R) + group(Cds-CdsCsH) + gauche(CsOsCdSs) + other(R) + group(Cds-CdsCsH) + gauche(CsOsCdSs) + other(R) + group(Cds-CdsHH) + gauche(CsOsCdSs) + other(R) + radical(Cds_S) + radical(Isobutyl) + radical(Cds_P) + radical(RCCJ)

C9H12(723)

[CH]=CC[C]=CC([CH2])C[CH2]

120.19

724.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
217.54	124.79	43.34	61.92	87.19	99.80
Thermo group additivity estimation: group(Cs-(Cds-Cds)CsCsH) + gauche(Cs(Cs(CsRR)CsRR)) + other(R) + group(Cs-CsCsHH) + gauche(Cs(Cs(CsRR)CsRR)) + other(R) + group(Cs-(Cds-Cds)(Cds-Cds)HH) + gauche(Cs(RRRR)) + other(R) + group(Cs-CsHHH) + gauche(Cs(Cs(CsRR)RRR)) + other(R) + group(Cs-CsHHH) + gauche(Cs(Cs(CsRR)RRR)) + other(R) + group(Cds- CdsCsCs) + gauche(Cd(Cs(CsCsR)Cs)) + other(R) + group(Cds-CdsCsH) + gauche(CsOsCdSs) + other(R) + group(Cds-CdsHH) + gauche(CsOsCdSs) + other(R) + group(Cds-CdsHH) + gauche(CsOsCdSs) + other(R) + radical(Cds_P) + radical(Cds_P) + radical(RCCJ) + radical(Isobutyl)

C9H12(724)

[CH]=CCC(=[CH])C([CH2])C[CH2]

120.19

725.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
73.50	111.48	40.58	59.58	86.87	99.24
Thermo group additivity estimation: group(Cs-(Cds-Cds)CsHH) + gauche(Cs(CsRRR)) + other(R) + group(Cs-(Cds-Cds)CsHH) + gauche(Cs(CsRRR)) + other(R) + group(Cs -(Cds-Cds)CtHH) + gauche(Cs(RRRR)) + other(R) + group(Cds-CdsCsH) + gauche(CsOsCdSs) + other(R) + group(Cds-CdsCsH) + gauche(CsOsCdSs) + other(R) + group(Cds-CdsCsH) + gauche(CsOsCdSs) + other(R) + group(Cds-CdsHH) + gauche(CsOsCdSs) + other(R) + group(Ct-CtCs) + other(R) + group(Ct-CtH) + other(R)

C9H12(725)

C#CCC=CCCC=C

120.19

726.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
156.36	112.05	40.18	60.71	87.48	99.94
Thermo group additivity estimation: group(Cs-CsCsCsH) + other(R) + group(Cs- CsCsHH) + other(R) + group(Cs-CsCsHH) + other(R) + group(Cs-(Cds-Cds)CsHH) + other(R) + group(Cs-(Cds-Cds)(Cds-Cds)HH) + other(R) + group(Cds-CdsCsCs) + other(R) + group(Cds-CdsCsH) + other(R) + group(Cds-CdsHH) + other(R) + group (Cds-CdsHH) + other(R) + ring(Cyclopropane) + radical(Cds_P) + radical(Cds_P)

C9H12(726)

[CH]=CCC(=[CH])CC1CC1

120.19

727.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
154.74	113.50	39.13	59.27	86.72	99.37
Thermo group additivity estimation: group(Cs-CsCsCsH) + other(R) + group(Cs- CsCsHH) + other(R) + group(Cs-CsCsHH) + other(R) + group(Cs-(Cds-Cds)CsHH) + other(R) + group(Cs-(Cds-Cds)(Cds-Cds)HH) + other(R) + group(Cds-CdsCsH) + other(R) + group(Cds-CdsCsH) + other(R) + group(Cds-CdsCsH) + other(R) + group (Cds-CdsHH) + other(R) + ring(Cyclopropane) + radical(Cds_P) + radical(Cds_S)

C9H12(727)

[CH]=CC[C]=CCC1CC1

120.19

728.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
79.18	104.88	38.49	59.06	86.90	100.10
Thermo group additivity estimation: group(Cs-CsCsCsH) + other(R) + group(Cs- CsCsHH) + other(R) + group(Cs-CsCsHH) + other(R) + group(Cs-(Cds-Cds)CsHH) + other(R) + group(Cs-(Cds-Cds)CtHH) + other(R) + group(Cds-CdsCsH) + other(R) + group(Cds-CdsCsH) + other(R) + group(Ct-CtCs) + other(R) + group(Ct-CtH) + other(R) + ring(Cyclopropane)

C9H12(728)

C#CCC=CCC1CC1

120.19

729.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
120.72	110.79	41.03	58.35	82.91	95.58
Thermo group additivity estimation: group(Cs-(Cds-Cds)(Cds-Cds)CsH) + gauche(Cs(CsRRR)) + other(R) + group(Cs-CsHHH) + gauche(Cs(CsRRR)) + other(R) + group(Cs-(Cds-Cds)CtHH) + gauche(Cs(RRRR)) + other(R) + group(Cds-CdsCsH) + gauche(CsOsCdSs) + other(R) + group(Cds-CdsCsH) + gauche(CsOsCdSs) + other(R) + group(Cds-CdsCsH) + gauche(CsOsCdSs) + other(R) + group(Cds-CdsHH) + gauche(CsOsCdSs) + other(R) + group(Ct-CtCs) + other(R) + group(Ct-CtH) + other(R) + radical(Isobutyl)

C9H11(729)

C#CCC=CC([CH2])C=C

119.18

730.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
106.96	108.91	39.70	58.27	83.82	95.50
Thermo group additivity estimation: group(Cs-(Cds-Cds)(Cds-Cds)HH) + gauche(Cs(RRRR)) + other(R) + group(Cs-(Cds-Cds)CtHH) + gauche(Cs(RRRR)) + other(R) + group(Cs-(Cds-Cds)HHH) + gauche(Cs(RRRR)) + other(R) + group(Cds- CdsCsH) + gauche(CsOsCdSs) + other(R) + group(Cds-CdsCsH) + gauche(CsOsCdSs) + other(R) + group(Cds-CdsCsH) + gauche(CsOsCdSs) + other(R) + group(Cds-CdsCsH) + gauche(CsOsCdSs) + other(R) + group(Ct-CtCs) + other(R) + group(Ct-CtH) + other(R) + radical(Allyl_P)

C9H11(730)

C#CCC=CC[CH]C=C

119.18

731.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
182.52	117.53	40.36	58.47	83.68	94.75
Thermo group additivity estimation: group(Cs-(Cds-Cds)(Cds-Cds)HH) + gauche(Cs(RRRR)) + other(R) + group(Cs-(Cds-Cds)(Cds-Cds)HH) + gauche(Cs(RRRR)) + other(R) + group(Cs-(Cds-Cds)HHH) + gauche(Cs(RRRR)) + other(R) + group(Cds- CdsCsH) + gauche(CsOsCdSs) + other(R) + group(Cds-CdsCsH) + gauche(CsOsCdSs) + other(R) + group(Cds-CdsCsH) + gauche(CsOsCdSs) + other(R) + group(Cds-CdsCsH) + gauche(CsOsCdSs) + other(R) + group(Cds-CdsCsH) + gauche(CsOsCdSs) + other(R) + group(Cds-CdsHH) + gauche(CsOsCdSs) + other(R) + radical(Cds_P) + radical(Cds_S) + radical(Allyl_P)

C9H11(731)

[CH]=CC[C]=CC[CH]C=C

119.18

732.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
184.14	116.08	41.40	59.90	84.45	95.32
Thermo group additivity estimation: group(Cs-(Cds-Cds)(Cds-Cds)HH) + gauche(Cs(RRRR)) + other(R) + group(Cs-(Cds-Cds)(Cds-Cds)HH) + gauche(Cs(RRRR)) + other(R) + group(Cs-(Cds-Cds)HHH) + gauche(Cs(RRRR)) + other(R) + group(Cds- CdsCsCs) + gauche(Cd(CsCs)) + other(R) + group(Cds-CdsCsH) + gauche(CsOsCdSs) + other(R) + group(Cds-CdsCsH) + gauche(CsOsCdSs) + other(R) + group(Cds-CdsCsH) + gauche(CsOsCdSs) + other(R) + group(Cds-CdsHH) + gauche(CsOsCdSs) + other(R) + group(Cds-CdsHH) + gauche(CsOsCdSs) + other(R) + radical(Allyl_P) + radical(Cds_P) + radical(Cds_P)

C9H11(732)

[CH]=CCC(=[CH])C[CH]C=C

119.18

733.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
196.28	119.41	41.65	58.63	82.60	94.91
Thermo group additivity estimation: group(Cs-(Cds-Cds)(Cds-Cds)CsH) + gauche(Cs(CsRRR)) + other(R) + group(Cs-(Cds-Cds)(Cds-Cds)HH) + gauche(Cs(RRRR)) + other(R) + group(Cs-CsHHH) + gauche(Cs(CsRRR)) + other(R) + group(Cds-CdsCsH) + gauche(CsOsCdSs) + other(R) + group(Cds-CdsCsH) + gauche(CsOsCdSs) + other(R) + group(Cds-CdsCsH) + gauche(CsOsCdSs) + other(R) + group(Cds-CdsCsH) + gauche(CsOsCdSs) + other(R) + group(Cds-CdsHH) + gauche(CsOsCdSs) + other(R) + group(Cds-CdsHH) + gauche(CsOsCdSs) + other(R) + radical(Cds_S) + radical(Isobutyl) + radical(Cds_P)

C9H11(733)

[CH]=CC[C]=CC([CH2])C=C

119.18

734.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
197.90	117.96	42.72	60.02	83.45	95.44
Thermo group additivity estimation: group(Cs-(Cds-Cds)(Cds-Cds)CsH) + gauche(Cs(CsRRR)) + other(R) + group(Cs-(Cds-Cds)(Cds-Cds)HH) + gauche(Cs(RRRR)) + other(R) + group(Cs-CsHHH) + gauche(Cs(CsRRR)) + other(R) + group(Cds-CdsCsCs) + gauche(Cd(Cs(CsRR)Cs)) + other(R) + group(Cds-CdsCsH) + gauche(CsOsCdSs) + other(R) + group(Cds-CdsCsH) + gauche(CsOsCdSs) + other(R) + group(Cds-CdsHH) + gauche(CsOsCdSs) + other(R) + group(Cds-CdsHH) + gauche(CsOsCdSs) + other(R) + group(Cds-CdsHH) + gauche(CsOsCdSs) + other(R) + radical(Cds_P) + radical(Isobutyl) + radical(Cds_P)

C9H11(734)

[CH]=CCC(=[CH])C([CH2])C=C

119.18

735.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
97.71	104.16	36.33	56.75	84.31	96.87
Thermo group additivity estimation: group(Cs-(Cds-Cds)(Cds-Cds)HH) + other(R) + group(Cs-(Cds-Cds)(Cds-Cds)HH) + other(R) + group(Cs-(Cds-Cds)(Cds-Cds)HH) + other(R) + group(Cds-CdsCsCs) + other(R) + group(Cds-CdsCsH) + other(R) + group (Cds-CdsCsH) + other(R) + group(Cds-CdsCsH) + other(R) + group(Cds-CdsCsH) + other(R) + group(Cds-CdsHH) + other(R) + ring(1,4-Cyclohexadiene) + radical(Cds_P)

C9H11(735)

[CH]=CCC1=CCC=CC1

119.18

736.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
136.70	118.64	40.88	59.24	86.08	99.36
Thermo group additivity estimation: group(Cs-(Cds-Cds)CsCsH) + gauche(Cs(Cs(CsRR)CsRR)) + other(R) + group(Cs-CsCsHH) + gauche(Cs(Cs(CsRR)CsRR)) + other(R) + group(Cs-CsHHH) + gauche(Cs(Cs(CsRR)RRR)) + other(R) + group(Cs-(Cds-Cds)CtHH) + gauche(Cs(RRRR)) + other(R) + group(Cs- CsHHH) + gauche(Cs(Cs(CsRR)RRR)) + other(R) + group(Cds-CdsCsH) + gauche(CsOsCdSs) + other(R) + group(Cds-CdsCsH) + gauche(CsOsCdSs) + other(R) + group(Ct-CtCs) + other(R) + group(Ct-CtH) + other(R) + radical(Cs_S) + radical(Isobutyl)

C9H12(736)

C#CCC=CC([CH2])[CH]C

120.19

737.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
136.04	123.20	39.91	56.74	84.57	98.67
Thermo group additivity estimation: group(Cs-CsCsHH) + gauche(Cs(Cs(CsRR)CsRR)) + other(R) + group(Cs-CsCsHH) + gauche(Cs(Cs(CsRR)CsRR)) + other(R) + group(Cs -(Cds-Cds)CsHH) + gauche(Cs(Cs(CsRR)RRR)) + other(R) + group(Cs-(Cds-Cds)CtHH) + gauche(Cs(RRRR)) + other(R) + group(Cs-CsHHH) + gauche(Cs(Cs(CsRR)RRR)) + other(R) + group(Cds-CdsCsH) + gauche(CsOsCdSs) + other(R) + group(Cds-CdsCsH) + gauche(CsOsCdSs) + other(R) + group(Ct-CtCs) + other(R) + group(Ct-CtH) + other(R) + radical(RCCJC) + radical(RCCJCC)

C9H12(737)

C#CCC=CC[CH][CH]C

120.19

738.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
148.90	114.25	43.29	61.86	87.30	99.23
Thermo group additivity estimation: group(Cs-(Cds-Cds)(Cds-Cds)CsH) + gauche(Cs(CsRRR)) + other(R) + group(Cs-(Cds-Cds)(Cds-Cds)HH) + gauche(Cs(RRRR)) + other(R) + group(Cs-CsHHH) + gauche(Cs(CsRRR)) + other(R) + group(Cds-CdsCsCs) + gauche(Cd(Cs(CsRR)Cs)) + other(R) + group(Cds-CdsCsH) + gauche(CsOsCdSs) + other(R) + group(Cds-CdsCsH) + gauche(CsOsCdSs) + other(R) + group(Cds-CdsHH) + gauche(CsOsCdSs) + other(R) + group(Cds-CdsHH) + gauche(CsOsCdSs) + other(R) + group(Cds-CdsHH) + gauche(CsOsCdSs) + other(R) + radical(Cds_P) + radical(Cds_P)

C9H12(738)

[CH]=CCC(=[CH])C(C)C=C

120.19

739.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
147.28	115.70	42.21	60.48	86.43	98.69
Thermo group additivity estimation: group(Cs-(Cds-Cds)(Cds-Cds)CsH) + gauche(Cs(CsRRR)) + other(R) + group(Cs-(Cds-Cds)(Cds-Cds)HH) + gauche(Cs(RRRR)) + other(R) + group(Cs-CsHHH) + gauche(Cs(CsRRR)) + other(R) + group(Cds-CdsCsH) + gauche(CsOsCdSs) + other(R) + group(Cds-CdsCsH) + gauche(CsOsCdSs) + other(R) + group(Cds-CdsCsH) + gauche(CsOsCdSs) + other(R) + group(Cds-CdsCsH) + gauche(CsOsCdSs) + other(R) + group(Cds-CdsHH) + gauche(CsOsCdSs) + other(R) + group(Cds-CdsHH) + gauche(CsOsCdSs) + other(R) + radical(Cds_S) + radical(Cds_P)

C9H12(739)

[CH]=CC[C]=CC(C)C=C

120.19

740.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
211.61	131.82	40.45	57.00	84.36	97.91
Thermo group additivity estimation: group(Cs-CsCsHH) + gauche(Cs(Cs(CsRR)CsRR)) + other(R) + group(Cs-CsCsHH) + gauche(Cs(Cs(CsRR)CsRR)) + other(R) + group(Cs -(Cds-Cds)CsHH) + gauche(Cs(Cs(CsRR)RRR)) + other(R) + group(Cs-(Cds-Cds)(Cds- Cds)HH) + gauche(Cs(RRRR)) + other(R) + group(Cs-CsHHH) + gauche(Cs(Cs(CsRR)RRR)) + other(R) + group(Cds-CdsCsH) + gauche(CsOsCdSs) + other(R) + group(Cds-CdsCsH) + gauche(CsOsCdSs) + other(R) + group(Cds-CdsCsH) + gauche(CsOsCdSs) + other(R) + group(Cds-CdsHH) + gauche(CsOsCdSs) + other(R) + radical(RCCJCC) + radical(RCCJC) + radical(Cds_P) + radical(Cds_S)

C9H12(740)

[CH]=CC[C]=CC[CH][CH]C

120.19

741.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
213.23	130.37	41.57	58.42	85.16	98.52
Thermo group additivity estimation: group(Cs-CsCsHH) + gauche(Cs(Cs(CsRR)CsRR)) + other(R) + group(Cs-CsCsHH) + gauche(Cs(Cs(CsRR)CsRR)) + other(R) + group(Cs -(Cds-Cds)CsHH) + gauche(Cs(Cs(CsRR)RRR)) + other(R) + group(Cs-(Cds-Cds)(Cds- Cds)HH) + gauche(Cs(RRRR)) + other(R) + group(Cs-CsHHH) + gauche(Cs(Cs(CsRR)RRR)) + other(R) + group(Cds-CdsCsCs) + gauche(Cd(Cs(CsRR)Cs)) + other(R) + group(Cds-CdsCsH) + gauche(CsOsCdSs) + other(R) + group(Cds-CdsHH) + gauche(CsOsCdSs) + other(R) + group(Cds-CdsHH) + gauche(CsOsCdSs) + other(R) + radical(Cds_P) + radical(RCCJC) + radical(RCCJCC) + radical(Cds_P)

C9H12(741)

[CH]=CCC(=[CH])C[CH][CH]C

120.19

742.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
212.27	127.26	41.47	59.55	85.72	98.69
Thermo group additivity estimation: group(Cs-(Cds-Cds)CsCsH) + gauche(Cs(Cs(CsRR)CsRR)) + other(R) + group(Cs-CsCsHH) + gauche(Cs(Cs(CsRR)CsRR)) + other(R) + group(Cs-(Cds-Cds)(Cds-Cds)HH) + gauche(Cs(RRRR)) + other(R) + group(Cs-CsHHH) + gauche(Cs(Cs(CsRR)RRR)) + other(R) + group(Cs-CsHHH) + gauche(Cs(Cs(CsRR)RRR)) + other(R) + group(Cds- CdsCsH) + gauche(CsOsCdSs) + other(R) + group(Cds-CdsCsH) + gauche(CsOsCdSs) + other(R) + group(Cds-CdsCsH) + gauche(CsOsCdSs) + other(R) + group(Cds-CdsHH) + gauche(CsOsCdSs) + other(R) + radical(Cs_S) + radical(Isobutyl) + radical(Cds_S) + radical(Cds_P)

C9H12(742)

[CH]=CC[C]=CC([CH2])[CH]C

120.19

743.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
214.89	125.81	42.55	60.92	86.59	99.23
Thermo group additivity estimation: group(Cs-(Cds-Cds)CsCsH) + gauche(Cs(Cs(CsRR)CsRR)) + other(R) + group(Cs-CsCsHH) + gauche(Cs(Cs(CsRR)CsRR)) + other(R) + group(Cs-(Cds-Cds)(Cds-Cds)HH) + gauche(Cs(RRRR)) + other(R) + group(Cs-CsHHH) + gauche(Cs(Cs(CsRR)RRR)) + other(R) + group(Cs-CsHHH) + gauche(Cs(Cs(CsRR)RRR)) + other(R) + group(Cds- CdsCsCs) + gauche(Cd(Cs(CsCsR)Cs)) + other(R) + group(Cds-CdsCsH) + gauche(CsOsCdSs) + other(R) + group(Cds-CdsHH) + gauche(CsOsCdSs) + other(R) + group(Cds-CdsHH) + gauche(CsOsCdSs) + other(R) + radical(Isobutyl) + radical(Cs_S) + radical(Cds_P) + radical(Cds_P)

C9H12(743)

[CH]=CCC(=[CH])C([CH2])[CH]C

120.19

744.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
71.72	107.08	41.62	60.17	86.79	99.35
Thermo group additivity estimation: group(Cs-(Cds-Cds)(Cds-Cds)CsH) + gauche(Cs(CsRRR)) + other(R) + group(Cs-CsHHH) + gauche(Cs(CsRRR)) + other(R) + group(Cs-(Cds-Cds)CtHH) + gauche(Cs(RRRR)) + other(R) + group(Cds-CdsCsH) + gauche(CsOsCdSs) + other(R) + group(Cds-CdsCsH) + gauche(CsOsCdSs) + other(R) + group(Cds-CdsCsH) + gauche(CsOsCdSs) + other(R) + group(Cds-CdsHH) + gauche(CsOsCdSs) + other(R) + group(Ct-CtCs) + other(R) + group(Ct-CtH) + other(R)

C9H12(744)

C#CCC=CC(C)C=C

120.19

745.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
136.70	118.34	40.68	59.20	86.18	98.51
Thermo group additivity estimation: group(Cs-(Cds-Cds)CsCsH) + gauche(Cs(Cs(CsRR)CsRR)) + other(R) + group(Cs-CsCsHH) + gauche(Cs(Cs(CsRR)CsRR)) + other(R) + group(Cs-CsHHH) + gauche(Cs(Cs(CsRR)RRR)) + other(R) + group(Cs-(Cds-Cds)CtHH) + gauche(Cs(RRRR)) + other(R) + group(Cs- CsHHH) + gauche(Cs(Cs(CsRR)RRR)) + other(R) + group(Cds-CdsCsH) + gauche(CsOsCdSs) + other(R) + group(Cds-CdsCsH) + gauche(CsOsCdSs) + other(R) + group(Ct-CtCs) + other(R) + group(Ct-CtH) + other(R) + radical(RCCJ) + radical(Cs_S)

C9H12(745)

C#CCC=CC(C)[CH][CH2]

120.19

746.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
148.04	117.84	41.95	60.74	86.98	98.78
Thermo group additivity estimation: group(Cs-(Cds-Cds)(Cds-Cds)HH) + gauche(Cs(RRRR)) + other(R) + group(Cs-(Cds-Cds)(Cds-Cds)HH) + gauche(Cs(RRRR)) + other(R) + group(Cs-(Cds-Cds)HHH) + gauche(Cs(RRRR)) + other(R) + group(Cds- CdsCsCs) + gauche(Cd(CsCs)) + other(R) + group(Cds-CdsCsH) + gauche(CsOsCdSs) + other(R) + group(Cds-CdsCsH) + gauche(CsOsCdSs) + other(R) + group(Cds-CdsCsH) + gauche(CsOsCdSs) + other(R) + group(Cds-CdsHH) + gauche(CsOsCdSs) + other(R) + group(Cds-CdsHH) + gauche(CsOsCdSs) + other(R) + radical(Cds_P) + radical(Cds_P)

C9H12(746)

[CH]=CCC(=[CH])CC=CC

120.19

747.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
146.42	119.29	40.85	59.36	86.13	98.22
Thermo group additivity estimation: group(Cs-(Cds-Cds)(Cds-Cds)HH) + gauche(Cs(RRRR)) + other(R) + group(Cs-(Cds-Cds)(Cds-Cds)HH) + gauche(Cs(RRRR)) + other(R) + group(Cs-(Cds-Cds)HHH) + gauche(Cs(RRRR)) + other(R) + group(Cds- CdsCsH) + gauche(CsOsCdSs) + other(R) + group(Cds-CdsCsH) + gauche(CsOsCdSs) + other(R) + group(Cds-CdsCsH) + gauche(CsOsCdSs) + other(R) + group(Cds-CdsCsH) + gauche(CsOsCdSs) + other(R) + group(Cds-CdsCsH) + gauche(CsOsCdSs) + other(R) + group(Cds-CdsHH) + gauche(CsOsCdSs) + other(R) + radical(Cds_P) + radical(Cds_S)

C9H12(747)

[CH]=CC[C]=CCC=CC

120.19

748.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
212.27	126.96	41.25	59.51	85.82	97.83
Thermo group additivity estimation: group(Cs-(Cds-Cds)CsCsH) + gauche(Cs(Cs(CsRR)CsRR)) + other(R) + group(Cs-CsCsHH) + gauche(Cs(Cs(CsRR)CsRR)) + other(R) + group(Cs-(Cds-Cds)(Cds-Cds)HH) + gauche(Cs(RRRR)) + other(R) + group(Cs-CsHHH) + gauche(Cs(Cs(CsRR)RRR)) + other(R) + group(Cs-CsHHH) + gauche(Cs(Cs(CsRR)RRR)) + other(R) + group(Cds- CdsCsH) + gauche(CsOsCdSs) + other(R) + group(Cds-CdsCsH) + gauche(CsOsCdSs) + other(R) + group(Cds-CdsCsH) + gauche(CsOsCdSs) + other(R) + group(Cds-CdsHH) + gauche(CsOsCdSs) + other(R) + radical(Cds_P) + radical(Cs_S) + radical(Cds_S) + radical(RCCJ)

C9H12(748)

[CH]=CC[C]=CC(C)[CH][CH2]

120.19

749.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
214.89	125.51	42.34	60.89	86.68	98.38
Thermo group additivity estimation: group(Cs-(Cds-Cds)CsCsH) + gauche(Cs(Cs(CsRR)CsRR)) + other(R) + group(Cs-CsCsHH) + gauche(Cs(Cs(CsRR)CsRR)) + other(R) + group(Cs-(Cds-Cds)(Cds-Cds)HH) + gauche(Cs(RRRR)) + other(R) + group(Cs-CsHHH) + gauche(Cs(Cs(CsRR)RRR)) + other(R) + group(Cs-CsHHH) + gauche(Cs(Cs(CsRR)RRR)) + other(R) + group(Cds- CdsCsCs) + gauche(Cd(Cs(CsCsR)Cs)) + other(R) + group(Cds-CdsCsH) + gauche(CsOsCdSs) + other(R) + group(Cds-CdsHH) + gauche(CsOsCdSs) + other(R) + group(Cds-CdsHH) + gauche(CsOsCdSs) + other(R) + radical(Cds_P) + radical(Cds_P) + radical(Cs_S) + radical(RCCJ)

C9H12(749)

[CH]=CCC(=[CH])C(C)[CH][CH2]

120.19

750.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
70.86	110.67	40.32	59.05	86.46	98.95
Thermo group additivity estimation: group(Cs-(Cds-Cds)(Cds-Cds)HH) + gauche(Cs(RRRR)) + other(R) + group(Cs-(Cds-Cds)CtHH) + gauche(Cs(RRRR)) + other(R) + group(Cs-(Cds-Cds)HHH) + gauche(Cs(RRRR)) + other(R) + group(Cds- CdsCsH) + gauche(CsOsCdSs) + other(R) + group(Cds-CdsCsH) + gauche(CsOsCdSs) + other(R) + group(Cds-CdsCsH) + gauche(CsOsCdSs) + other(R) + group(Cds-CdsCsH) + gauche(CsOsCdSs) + other(R) + group(Ct-CtCs) + other(R) + group(Ct-CtH) + other(R)

C9H12(750)

C#CCC=CCC=CC

120.19

751.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
95.29	104.78	36.99	53.91	77.93	90.40
Thermo group additivity estimation: group(Cs-(Cds-Cds)CsCsH) + gauche(Cs(CsCsRR)) + other(R) + group(Cs-CsHHH) + gauche(Cs(Cs(CsRR)RRR)) + other(R) + group(Cs-CsHHH) + gauche(Cs(Cs(CsRR)RRR)) + other(R) + group(Cs-(Cds- Cds)CtHH) + gauche(Cs(RRRR)) + other(R) + group(Cds-CdsCsH) + gauche(CsOsCdSs) + other(R) + group(Cds-CdsCsH) + gauche(CsOsCdSs) + other(R) + group(Ct-CtCs) + other(R) + group(Ct-CtH) + other(R) + radical(Isobutyl)

C8H11(751)

C#CCC=CC([CH2])C

107.17

752.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
94.63	108.88	36.14	52.33	77.13	89.27
Thermo group additivity estimation: group(Cs-CsCsHH) + gauche(Cs(CsCsRR)) + other(R) + group(Cs-(Cds-Cds)CsHH) + gauche(Cs(Cs(CsRR)RRR)) + other(R) + group(Cs-(Cds-Cds)CtHH) + gauche(Cs(RRRR)) + other(R) + group(Cs-CsHHH) + gauche(Cs(Cs(CsRR)RRR)) + other(R) + group(Cds-CdsCsH) + gauche(CsOsCdSs) + other(R) + group(Cds-CdsCsH) + gauche(CsOsCdSs) + other(R) + group(Ct-CtCs) + other(R) + group(Ct-CtH) + other(R) + radical(RCCJC)

C8H11(752)

C#CCC=CC[CH]C

107.17

753.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
170.19	117.50	36.75	52.65	76.74	88.62
Thermo group additivity estimation: group(Cs-CsCsHH) + gauche(Cs(CsCsRR)) + other(R) + group(Cs-(Cds-Cds)CsHH) + gauche(Cs(Cs(CsRR)RRR)) + other(R) + group(Cs-(Cds-Cds)(Cds-Cds)HH) + gauche(Cs(RRRR)) + other(R) + group(Cs-CsHHH) + gauche(Cs(Cs(CsRR)RRR)) + other(R) + group(Cds-CdsCsH) + gauche(CsOsCdSs) + other(R) + group(Cds-CdsCsH) + gauche(CsOsCdSs) + other(R) + group(Cds-CdsCsH) + gauche(CsOsCdSs) + other(R) + group(Cds-CdsHH) + gauche(CsOsCdSs) + other(R) + radical(Cds_P) + radical(RCCJC) + radical(Cds_S)

C8H11(753)

[CH]=CC[C]=CC[CH]C

107.17

754.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
171.81	116.05	37.82	54.02	77.62	89.15
Thermo group additivity estimation: group(Cs-CsCsHH) + gauche(Cs(CsCsRR)) + other(R) + group(Cs-(Cds-Cds)CsHH) + gauche(Cs(Cs(CsRR)RRR)) + other(R) + group(Cs-(Cds-Cds)(Cds-Cds)HH) + gauche(Cs(RRRR)) + other(R) + group(Cs-CsHHH) + gauche(Cs(Cs(CsRR)RRR)) + other(R) + group(Cds-CdsCsCs) + gauche(Cd(Cs(CsRR)Cs)) + other(R) + group(Cds-CdsCsH) + gauche(CsOsCdSs) + other(R) + group(Cds-CdsHH) + gauche(CsOsCdSs) + other(R) + group(Cds-CdsHH) + gauche(CsOsCdSs) + other(R) + radical(RCCJC) + radical(Cds_P) + radical(Cds_P)

C8H11(754)

[CH]=CCC(=[CH])C[CH]C

107.17

755.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
170.85	113.40	37.63	54.11	77.80	89.65
Thermo group additivity estimation: group(Cs-(Cds-Cds)CsCsH) + gauche(Cs(CsCsRR)) + other(R) + group(Cs-(Cds-Cds)(Cds-Cds)HH) + gauche(Cs(RRRR)) + other(R) + group(Cs-CsHHH) + gauche(Cs(Cs(CsRR)RRR)) + other(R) + group(Cs-CsHHH) + gauche(Cs(Cs(CsRR)RRR)) + other(R) + group(Cds- CdsCsH) + gauche(CsOsCdSs) + other(R) + group(Cds-CdsCsH) + gauche(CsOsCdSs) + other(R) + group(Cds-CdsCsH) + gauche(CsOsCdSs) + other(R) + group(Cds-CdsHH) + gauche(CsOsCdSs) + other(R) + radical(Isobutyl) + radical(Cds_P) + radical(Cds_S)

C8H11(755)

[CH]=CC[C]=CC([CH2])C

107.17

756.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
173.47	111.95	38.72	55.49	78.66	90.20
Thermo group additivity estimation: group(Cs-(Cds-Cds)CsCsH) + gauche(Cs(CsCsRR)) + other(R) + group(Cs-(Cds-Cds)(Cds-Cds)HH) + gauche(Cs(RRRR)) + other(R) + group(Cs-CsHHH) + gauche(Cs(Cs(CsRR)RRR)) + other(R) + group(Cs-CsHHH) + gauche(Cs(Cs(CsRR)RRR)) + other(R) + group(Cds- CdsCsCs) + gauche(Cd(Cs(CsCsR)Cs)) + other(R) + group(Cds-CdsCsH) + gauche(CsOsCdSs) + other(R) + group(Cds-CdsHH) + gauche(CsOsCdSs) + other(R) + group(Cds-CdsHH) + gauche(CsOsCdSs) + other(R) + radical(Cds_P) + radical(Isobutyl) + radical(Cds_P)

C8H11(756)

[CH]=CCC(=[CH])C([CH2])C

107.17

757.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
124.47	108.23	39.27	57.39	82.36	94.05
Thermo group additivity estimation: group(Cs-(Cds-Cds)CsCsH) + gauche(Cs(CsCsRR)) + other(R) + group(Cs-(Cds-Cds)(Cds-Cds)HH) + gauche(Cs(RRRR)) + other(R) + group(Cs-CsHHH) + gauche(Cs(Cs(CsRR)RRR)) + other(R) + group(Cs-CsHHH) + gauche(Cs(Cs(CsRR)RRR)) + other(R) + group(Cds- CdsCsCs) + gauche(Cd(Cs(CsCsR)Cs)) + other(R) + group(Cds-CdsCsH) + gauche(CsOsCdSs) + other(R) + group(Cds-CdsHH) + gauche(CsOsCdSs) + other(R) + group(Cds-CdsHH) + gauche(CsOsCdSs) + other(R) + radical(Cds_P) + radical(Cds_P)

C8H12(757)

[CH]=CCC(=[CH])C(C)C

108.18

758.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
121.85	109.68	38.28	55.92	81.67	93.48
Thermo group additivity estimation: group(Cs-(Cds-Cds)CsCsH) + gauche(Cs(CsCsRR)) + other(R) + group(Cs-(Cds-Cds)(Cds-Cds)HH) + gauche(Cs(RRRR)) + other(R) + group(Cs-CsHHH) + gauche(Cs(Cs(CsRR)RRR)) + other(R) + group(Cs-CsHHH) + gauche(Cs(Cs(CsRR)RRR)) + other(R) + group(Cds- CdsCsH) + gauche(CsOsCdSs) + other(R) + group(Cds-CdsCsH) + gauche(CsOsCdSs) + other(R) + group(Cds-CdsCsH) + gauche(CsOsCdSs) + other(R) + group(Cds-CdsHH) + gauche(CsOsCdSs) + other(R) + radical(Cds_P) + radical(Cds_S)

C8H12(758)

[CH]=CC[C]=CC(C)C

108.18

759.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
46.29	101.06	37.58	55.75	81.75	94.22
Thermo group additivity estimation: group(Cs-(Cds-Cds)CsCsH) + gauche(Cs(CsCsRR)) + other(R) + group(Cs-CsHHH) + gauche(Cs(Cs(CsRR)RRR)) + other(R) + group(Cs-CsHHH) + gauche(Cs(Cs(CsRR)RRR)) + other(R) + group(Cs-(Cds- Cds)CtHH) + gauche(Cs(RRRR)) + other(R) + group(Cds-CdsCsH) + gauche(CsOsCdSs) + other(R) + group(Cds-CdsCsH) + gauche(CsOsCdSs) + other(R) + group(Ct-CtCs) + other(R) + group(Ct-CtH) + other(R)

C8H12(759)

C#CCC=CC(C)C

108.18

760.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
130.40	97.34	36.91	52.06	71.77	81.11
Thermo group additivity estimation: group(Cs-(Cds-Cds)CtHH) + gauche(Cs(RRRR)) + other(R) + group(Cs-(Cds-Cds)HHH) + gauche(Cs(RRRR)) + other(R) + group(Cds-Cds (Cds-Cds)Cs) + gauche(CsOsCdSs) + other(R) + group(Cds-CdsCsH) + gauche(CsOsCdSs) + other(R) + group(Cds-Cds(Cds-Cds)H) + gauche(CsOsCdSs) + other(R) + group(Cds-CdsHH) + gauche(CsOsCdSs) + other(R) + group(Ct-CtCs) + other(R) + group(Ct-CtH) + other(R) + radical(Cds_P)

C8H9(760)

[CH]=C(C)C=CCC#C

105.16

761.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
128.43	99.10	35.82	50.68	70.91	80.56
Thermo group additivity estimation: group(Cs-(Cds-Cds)CtHH) + gauche(Cs(RRRR)) + other(R) + group(Cs-(Cds-Cds)HHH) + gauche(Cs(RRRR)) + other(R) + group(Cds- CdsCsH) + gauche(CsOsCdSs) + other(R) + group(Cds-CdsCsH) + gauche(CsOsCdSs) + other(R) + group(Cds-Cds(Cds-Cds)H) + gauche(CsOsCdSs) + other(R) + group(Cds- Cds(Cds-Cds)H) + gauche(CsOsCdSs) + other(R) + group(Ct-CtCs) + other(R) + group (Ct-CtH) + other(R) + radical(Cds_S)

C8H9(761)

C#CCC=CC=[C]C

105.16

762.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
203.99	107.72	36.40	50.98	70.56	79.88
Thermo group additivity estimation: group(Cs-(Cds-Cds)(Cds-Cds)HH) + gauche(Cs(RRRR)) + other(R) + group(Cs-(Cds-Cds)HHH) + gauche(Cs(RRRR)) + other(R) + group(Cds-CdsCsH) + gauche(CsOsCdSs) + other(R) + group(Cds-CdsCsH) + gauche(CsOsCdSs) + other(R) + group(Cds-CdsCsH) + gauche(CsOsCdSs) + other(R) + group(Cds-Cds(Cds-Cds)H) + gauche(CsOsCdSs) + other(R) + group(Cds-Cds(Cds- Cds)H) + gauche(CsOsCdSs) + other(R) + group(Cds-CdsHH) + gauche(CsOsCdSs) + other(R) + radical(Cds_P) + radical(Cds_S) + radical(Cds_S)

C8H9(762)

[CH]=CC[C]=CC=[C]C

105.16

763.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
205.96	105.96	37.48	52.36	71.43	80.43
Thermo group additivity estimation: group(Cs-(Cds-Cds)(Cds-Cds)HH) + gauche(Cs(RRRR)) + other(R) + group(Cs-(Cds-Cds)HHH) + gauche(Cs(RRRR)) + other(R) + group(Cds-Cds(Cds-Cds)Cs) + gauche(CsOsCdSs) + other(R) + group(Cds- CdsCsH) + gauche(CsOsCdSs) + other(R) + group(Cds-CdsCsH) + gauche(CsOsCdSs) + other(R) + group(Cds-Cds(Cds-Cds)H) + gauche(CsOsCdSs) + other(R) + group(Cds- CdsHH) + gauche(CsOsCdSs) + other(R) + group(Cds-CdsHH) + gauche(CsOsCdSs) + other(R) + radical(Cds_S) + radical(Cds_P) + radical(Cds_P)

C8H9(763)

[CH]=CCC(=[CH])C=[C]C

105.16

764.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
205.96	105.96	37.48	52.36	71.43	80.43
Thermo group additivity estimation: group(Cs-(Cds-Cds)(Cds-Cds)HH) + gauche(Cs(RRRR)) + other(R) + group(Cs-(Cds-Cds)HHH) + gauche(Cs(RRRR)) + other(R) + group(Cds-Cds(Cds-Cds)Cs) + gauche(CsOsCdSs) + other(R) + group(Cds- CdsCsH) + gauche(CsOsCdSs) + other(R) + group(Cds-CdsCsH) + gauche(CsOsCdSs) + other(R) + group(Cds-Cds(Cds-Cds)H) + gauche(CsOsCdSs) + other(R) + group(Cds- CdsHH) + gauche(CsOsCdSs) + other(R) + group(Cds-CdsHH) + gauche(CsOsCdSs) + other(R) + radical(Cds_P) + radical(Cds_P) + radical(Cds_S)

C8H9(764)

[CH]=CC[C]=CC(=[CH])C

105.16

765.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
207.93	104.20	38.57	53.74	72.30	80.97
Thermo group additivity estimation: group(Cs-(Cds-Cds)(Cds-Cds)HH) + gauche(Cs(RRRR)) + other(R) + group(Cs-(Cds-Cds)HHH) + gauche(Cs(RRRR)) + other(R) + group(Cds-Cds(Cds-Cds)Cs) + gauche(CsOsCdSs) + other(R) + group(Cds- Cds(Cds-Cds)Cs) + gauche(CsOsCdSs) + other(R) + group(Cds-CdsCsH) + gauche(CsOsCdSs) + other(R) + group(Cds-CdsHH) + gauche(CsOsCdSs) + other(R) + group(Cds-CdsHH) + gauche(CsOsCdSs) + other(R) + group(Cds-CdsHH) + gauche(CsOsCdSs) + other(R) + radical(Cds_P) + radical(Cds_P) + radical(Cds_P)

C8H9(765)

[CH]=CCC(=[CH])C(=[CH])C

105.16

766.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
148.83	102.81	38.80	55.02	75.87	85.47
Thermo group additivity estimation: group(Cs-(Cds-Cds)(Cds-Cds)HH) + gauche(Cs(RRRR)) + other(R) + group(Cs-(Cds-Cds)HHH) + gauche(Cs(RRRR)) + other(R) + group(Cds-Cds(Cds-Cds)Cs) + gauche(CsOsCdSs) + other(R) + group(Cds- Cds(Cds-Cds)Cs) + gauche(CsOsCdSs) + other(R) + group(Cds-CdsCsH) + gauche(CsOsCdSs) + other(R) + group(Cds-CdsHH) + gauche(CsOsCdSs) + other(R) + group(Cds-CdsHH) + gauche(CsOsCdSs) + other(R) + group(Cds-CdsHH) + gauche(CsOsCdSs) + other(R) + radical(Cds_P) + radical(Cds_P)

C8H10(766)

[CH]=CCC(=[CH])C(=C)C

106.17

767.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
146.86	104.57	37.71	53.64	75.01	84.91
Thermo group additivity estimation: group(Cs-(Cds-Cds)(Cds-Cds)HH) + gauche(Cs(RRRR)) + other(R) + group(Cs-(Cds-Cds)HHH) + gauche(Cs(RRRR)) + other(R) + group(Cds-Cds(Cds-Cds)Cs) + gauche(CsOsCdSs) + other(R) + group(Cds- CdsCsH) + gauche(CsOsCdSs) + other(R) + group(Cds-CdsCsH) + gauche(CsOsCdSs) + other(R) + group(Cds-Cds(Cds-Cds)H) + gauche(CsOsCdSs) + other(R) + group(Cds- CdsHH) + gauche(CsOsCdSs) + other(R) + group(Cds-CdsHH) + gauche(CsOsCdSs) + other(R) + radical(Cds_P) + radical(Cds_S)

C8H10(767)

[CH]=CC[C]=CC(=C)C

106.17

768.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
71.30	95.95	37.07	53.44	75.15	85.67
Thermo group additivity estimation: group(Cs-(Cds-Cds)CtHH) + gauche(Cs(RRRR)) + other(R) + group(Cs-(Cds-Cds)HHH) + gauche(Cs(RRRR)) + other(R) + group(Cds-Cds (Cds-Cds)Cs) + gauche(CsOsCdSs) + other(R) + group(Cds-CdsCsH) + gauche(CsOsCdSs) + other(R) + group(Cds-Cds(Cds-Cds)H) + gauche(CsOsCdSs) + other(R) + group(Cds-CdsHH) + gauche(CsOsCdSs) + other(R) + group(Ct-CtCs) + other(R) + group(Ct-CtH) + other(R)

C8H10(768)

C#CCC=CC(=C)C

106.17

769.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
144.28	108.50	36.44	52.00	74.26	86.55
Thermo group additivity estimation: group(Cs-(Cds-Cds)CsCsH) + gauche(Cs(CsCsRR)) + other(R) + group(Cs-CsHHH) + gauche(Cs(Cs(CsRR)RRR)) + other(R) + group(Cs-CsHHH) + gauche(Cs(Cs(CsRR)RRR)) + other(R) + group(Cs-(Cds- Cds)CtHH) + gauche(Cs(RRRR)) + other(R) + group(Cds-CdsCsH) + gauche(CsOsCdSs) + other(R) + group(Cds-CdsCsH) + gauche(CsOsCdSs) + other(R) + group(Ct-CtCs) + other(R) + group(Ct-CtH) + other(R) + radical(Isobutyl) + radical(Isobutyl)

C8H10(769)

C#CCC=CC([CH2])[CH2]

106.17

770.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
143.62	112.29	35.36	50.49	73.30	84.67
Thermo group additivity estimation: group(Cs-CsCsHH) + gauche(Cs(CsCsRR)) + other(R) + group(Cs-(Cds-Cds)CsHH) + gauche(Cs(Cs(CsRR)RRR)) + other(R) + group(Cs-(Cds-Cds)CtHH) + gauche(Cs(RRRR)) + other(R) + group(Cs-CsHHH) + gauche(Cs(Cs(CsRR)RRR)) + other(R) + group(Cds-CdsCsH) + gauche(CsOsCdSs) + other(R) + group(Cds-CdsCsH) + gauche(CsOsCdSs) + other(R) + group(Ct-CtCs) + other(R) + group(Ct-CtH) + other(R) + radical(RCCJC) + radical(RCCJ)

C8H10(770)

C#CCC=CC[CH][CH2]

106.17

771.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
155.91	109.25	36.76	53.00	74.96	84.82
Thermo group additivity estimation: group(Cs-(Cds-Cds)(Cds-Cds)HH) + gauche(Cs(RRRR)) + other(R) + group(Cs-(Cds-Cds)(Cds-Cds)HH) + gauche(Cs(RRRR)) + other(R) + group(Cds-CdsCsCs) + gauche(Cd(CsCs)) + other(R) + group(Cds- CdsCsH) + gauche(CsOsCdSs) + other(R) + group(Cds-CdsCsH) + gauche(CsOsCdSs) + other(R) + group(Cds-CdsHH) + gauche(CsOsCdSs) + other(R) + group(Cds-CdsHH) + gauche(CsOsCdSs) + other(R) + group(Cds-CdsHH) + gauche(CsOsCdSs) + other(R) + radical(Cds_P) + radical(Cds_P)

C8H10(771)

[CH]=CCC(=[CH])CC=C

106.17

772.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
154.29	110.70	35.73	51.57	74.20	84.25
Thermo group additivity estimation: group(Cs-(Cds-Cds)(Cds-Cds)HH) + gauche(Cs(RRRR)) + other(R) + group(Cs-(Cds-Cds)(Cds-Cds)HH) + gauche(Cs(RRRR)) + other(R) + group(Cds-CdsCsH) + gauche(CsOsCdSs) + other(R) + group(Cds-CdsCsH) + gauche(CsOsCdSs) + other(R) + group(Cds-CdsCsH) + gauche(CsOsCdSs) + other(R) + group(Cds-CdsCsH) + gauche(CsOsCdSs) + other(R) + group(Cds-CdsHH) + gauche(CsOsCdSs) + other(R) + group(Cds-CdsHH) + gauche(CsOsCdSs) + other(R) + radical(Cds_S) + radical(Cds_P)

C8H10(772)

[CH]=CC[C]=CCC=C

106.17

773.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
219.19	120.91	36.00	50.76	72.99	84.01
Thermo group additivity estimation: group(Cs-CsCsHH) + gauche(Cs(CsCsRR)) + other(R) + group(Cs-(Cds-Cds)CsHH) + gauche(Cs(Cs(CsRR)RRR)) + other(R) + group(Cs-(Cds-Cds)(Cds-Cds)HH) + gauche(Cs(RRRR)) + other(R) + group(Cs-CsHHH) + gauche(Cs(Cs(CsRR)RRR)) + other(R) + group(Cds-CdsCsH) + gauche(CsOsCdSs) + other(R) + group(Cds-CdsCsH) + gauche(CsOsCdSs) + other(R) + group(Cds-CdsCsH) + gauche(CsOsCdSs) + other(R) + group(Cds-CdsHH) + gauche(CsOsCdSs) + other(R) + radical(RCCJC) + radical(RCCJ) + radical(Cds_P) + radical(Cds_S)

C8H10(773)

[CH]=CC[C]=CC[CH][CH2]

106.17

774.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
220.81	119.46	37.05	52.16	73.83	84.54
Thermo group additivity estimation: group(Cs-CsCsHH) + gauche(Cs(CsCsRR)) + other(R) + group(Cs-(Cds-Cds)CsHH) + gauche(Cs(Cs(CsRR)RRR)) + other(R) + group(Cs-(Cds-Cds)(Cds-Cds)HH) + gauche(Cs(RRRR)) + other(R) + group(Cs-CsHHH) + gauche(Cs(Cs(CsRR)RRR)) + other(R) + group(Cds-CdsCsCs) + gauche(Cd(Cs(CsRR)Cs)) + other(R) + group(Cds-CdsCsH) + gauche(CsOsCdSs) + other(R) + group(Cds-CdsHH) + gauche(CsOsCdSs) + other(R) + group(Cds-CdsHH) + gauche(CsOsCdSs) + other(R) + radical(RCCJ) + radical(Cds_P) + radical(RCCJC) + radical(Cds_P)

C8H10(774)

[CH]=CCC(=[CH])C[CH][CH2]

106.17

775.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
219.85	117.12	37.02	52.29	73.92	85.86
Thermo group additivity estimation: group(Cs-(Cds-Cds)CsCsH) + gauche(Cs(CsCsRR)) + other(R) + group(Cs-(Cds-Cds)(Cds-Cds)HH) + gauche(Cs(RRRR)) + other(R) + group(Cs-CsHHH) + gauche(Cs(Cs(CsRR)RRR)) + other(R) + group(Cs-CsHHH) + gauche(Cs(Cs(CsRR)RRR)) + other(R) + group(Cds- CdsCsH) + gauche(CsOsCdSs) + other(R) + group(Cds-CdsCsH) + gauche(CsOsCdSs) + other(R) + group(Cds-CdsCsH) + gauche(CsOsCdSs) + other(R) + group(Cds-CdsHH) + gauche(CsOsCdSs) + other(R) + radical(Isobutyl) + radical(Isobutyl) + radical(Cds_S) + radical(Cds_P)

C8H10(775)

[CH]=CC[C]=CC([CH2])[CH2]

106.17

776.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
222.47	115.67	38.08	53.73	74.69	86.44
Thermo group additivity estimation: group(Cs-(Cds-Cds)CsCsH) + gauche(Cs(CsCsRR)) + other(R) + group(Cs-(Cds-Cds)(Cds-Cds)HH) + gauche(Cs(RRRR)) + other(R) + group(Cs-CsHHH) + gauche(Cs(Cs(CsRR)RRR)) + other(R) + group(Cs-CsHHH) + gauche(Cs(Cs(CsRR)RRR)) + other(R) + group(Cds- CdsCsCs) + gauche(Cd(Cs(CsCsR)Cs)) + other(R) + group(Cds-CdsCsH) + gauche(CsOsCdSs) + other(R) + group(Cds-CdsHH) + gauche(CsOsCdSs) + other(R) + group(Cds-CdsHH) + gauche(CsOsCdSs) + other(R) + radical(Isobutyl) + radical(Cds_P) + radical(Isobutyl) + radical(Cds_P)

C8H10(776)

[CH]=CCC(=[CH])C([CH2])[CH2]

106.17

777.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
78.73	102.08	35.06	51.37	74.33	84.99
Thermo group additivity estimation: group(Cs-(Cds-Cds)(Cds-Cds)HH) + gauche(Cs(RRRR)) + other(R) + group(Cs-(Cds-Cds)CtHH) + gauche(Cs(RRRR)) + other(R) + group(Cds-CdsCsH) + gauche(CsOsCdSs) + other(R) + group(Cds-CdsCsH) + gauche(CsOsCdSs) + other(R) + group(Cds-CdsCsH) + gauche(CsOsCdSs) + other(R) + group(Cds-CdsHH) + gauche(CsOsCdSs) + other(R) + group(Ct-CtCs) + other(R) + group(Ct-CtH) + other(R)

C8H10(777)

C#CCC=CCC=C

106.17

778.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
135.63	103.89	34.68	49.50	70.51	80.21
Thermo group additivity estimation: group(Cs-(Cds-Cds)(Cds-Cds)HH) + gauche(Cs(RRRR)) + other(R) + group(Cs-(Cds-Cds)CtHH) + gauche(Cs(RRRR)) + other(R) + group(Cds-CdsCsH) + gauche(CsOsCdSs) + other(R) + group(Cds-CdsCsH) + gauche(CsOsCdSs) + other(R) + group(Cds-CdsCsH) + gauche(CsOsCdSs) + other(R) + group(Cds-CdsHH) + gauche(CsOsCdSs) + other(R) + group(Ct-CtCs) + other(R) + group(Ct-CtH) + other(R) + radical(Cds_S)

C8H9(778)

C#CCC=CC[C]=C

105.16

779.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
107.40	94.19	36.48	52.65	72.54	82.24
Thermo group additivity estimation: group(Cs-(Cds-Cds)CtHH) + gauche(Cs(RRRR)) + other(R) + group(Cs-(Cds-Cds)HHH) + gauche(Cs(RRRR)) + other(R) + group(Cds-Cds (Cds-Cds)Cs) + gauche(CsOsCdSs) + other(R) + group(Cds-CdsCsH) + gauche(CsOsCdSs) + other(R) + group(Cds-Cds(Cds-Cds)H) + gauche(CsOsCdSs) + other(R) + group(Cds-CdsHH) + gauche(CsOsCdSs) + other(R) + group(Ct-CtCs) + other(R) + group(Ct-CtH) + other(R) + radical(Allyl_P)

C8H9(779)

C#CCC=CC([CH2])=C

105.16

780.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
182.96	102.81	37.12	52.85	72.37	81.49
Thermo group additivity estimation: group(Cs-(Cds-Cds)(Cds-Cds)HH) + gauche(Cs(RRRR)) + other(R) + group(Cs-(Cds-Cds)HHH) + gauche(Cs(RRRR)) + other(R) + group(Cds-Cds(Cds-Cds)Cs) + gauche(CsOsCdSs) + other(R) + group(Cds- CdsCsH) + gauche(CsOsCdSs) + other(R) + group(Cds-CdsCsH) + gauche(CsOsCdSs) + other(R) + group(Cds-Cds(Cds-Cds)H) + gauche(CsOsCdSs) + other(R) + group(Cds- CdsHH) + gauche(CsOsCdSs) + other(R) + group(Cds-CdsHH) + gauche(CsOsCdSs) + other(R) + radical(Allyl_P) + radical(Cds_S) + radical(Cds_P)

C8H9(780)

[CH]=CC[C]=CC([CH2])=C

105.16

781.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
184.93	101.05	38.17	54.30	73.12	82.08
Thermo group additivity estimation: group(Cs-(Cds-Cds)(Cds-Cds)HH) + gauche(Cs(RRRR)) + other(R) + group(Cs-(Cds-Cds)HHH) + gauche(Cs(RRRR)) + other(R) + group(Cds-Cds(Cds-Cds)Cs) + gauche(CsOsCdSs) + other(R) + group(Cds- Cds(Cds-Cds)Cs) + gauche(CsOsCdSs) + other(R) + group(Cds-CdsCsH) + gauche(CsOsCdSs) + other(R) + group(Cds-CdsHH) + gauche(CsOsCdSs) + other(R) + group(Cds-CdsHH) + gauche(CsOsCdSs) + other(R) + group(Cds-CdsHH) + gauche(CsOsCdSs) + other(R) + radical(Cds_P) + radical(Cds_P) + radical(Allyl_P)

C8H9(781)

[CH]=CCC(=[CH])C([CH2])=C

105.16

782.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
211.19	112.51	35.25	49.81	70.15	79.53
Thermo group additivity estimation: group(Cs-(Cds-Cds)(Cds-Cds)HH) + gauche(Cs(RRRR)) + other(R) + group(Cs-(Cds-Cds)(Cds-Cds)HH) + gauche(Cs(RRRR)) + other(R) + group(Cds-CdsCsH) + gauche(CsOsCdSs) + other(R) + group(Cds-CdsCsH) + gauche(CsOsCdSs) + other(R) + group(Cds-CdsCsH) + gauche(CsOsCdSs) + other(R) + group(Cds-CdsCsH) + gauche(CsOsCdSs) + other(R) + group(Cds-CdsHH) + gauche(CsOsCdSs) + other(R) + group(Cds-CdsHH) + gauche(CsOsCdSs) + other(R) + radical(Cds_P) + radical(Cds_S) + radical(Cds_S)

C8H9(782)

[CH]=CC[C]=CC[C]=C

105.16

783.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
212.81	111.06	36.34	51.19	71.02	80.07
Thermo group additivity estimation: group(Cs-(Cds-Cds)(Cds-Cds)HH) + gauche(Cs(RRRR)) + other(R) + group(Cs-(Cds-Cds)(Cds-Cds)HH) + gauche(Cs(RRRR)) + other(R) + group(Cds-CdsCsCs) + gauche(Cd(CsCs)) + other(R) + group(Cds- CdsCsH) + gauche(CsOsCdSs) + other(R) + group(Cds-CdsCsH) + gauche(CsOsCdSs) + other(R) + group(Cds-CdsHH) + gauche(CsOsCdSs) + other(R) + group(Cds-CdsHH) + gauche(CsOsCdSs) + other(R) + group(Cds-CdsHH) + gauche(CsOsCdSs) + other(R) + radical(Cds_P) + radical(Cds_S) + radical(Cds_P)

C8H9(783)

[CH]=CCC(=[CH])C[C]=C

105.16

784.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
159.89	98.13	37.06	53.45	75.13	85.68
Thermo group additivity estimation: group(Cs-(Cds-Cds)CtHH) + gauche(Cs(RRRR)) + other(R) + group(Cs-(Cds-Cds)HHH) + gauche(Cs(RRRR)) + other(R) + group(Cds-Cds (Cds-Cds)Cs) + gauche(CsOsCdSs) + other(R) + group(Cds-CdsCsH) + gauche(CsOsCdSs) + other(R) + group(Cds-Cds(Cds-Cds)H) + gauche(CsOsCdSs) + other(R) + group(Cds-CdsHH) + gauche(CsOsCdSs) + other(R) + group(Ct-CtCs) + other(R) + group(Ct-CtH) + other(R) + radical(AllylJ2_triplet)

C8H8(784)

[CH]=C([CH2])C=CCC#C

104.15

785.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
154.59	96.39	35.16	49.78	68.87	79.51
Thermo group additivity estimation: group(Cs-(Cds-Cds)CsHH) + gauche(Cs(CsRRR)) + other(R) + group(Cs-CtCsHH) + gauche(Cs(CsRRR)) + other(R) + group(Cds-CdsCsH) + gauche(CsOsCdSs) + other(R) + group(Cds-Cds(Cds-Cds)H) + gauche(CsOsCdSs) + other(R) + group(Cds-Cds(Cds-Cds)H) + gauche(CsOsCdSs) + other(R) + group(Cds- CdsHH) + gauche(CsOsCdSs) + other(R) + group(Ct-CtCs) + other(R) + group(Ct-CtH) + other(R) + radical(Allyl_S) + radical(C=CJC=C)

C8H8(785)

C#CCC=CC=[C][CH2]

104.15

786.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
196.34	103.83	35.53	49.61	67.78	76.27
Thermo group additivity estimation: group(Cs-(Cds-Cds)(Cds-Cds)HH) + gauche(Cs(RRRR)) + other(R) + group(Cs-(Cds-Cds)CtHH) + gauche(Cs(RRRR)) + other(R) + group(Cds-CdsCsCs) + gauche(Cd(CsCs)) + other(R) + group(Cds-CdsCsH) + gauche(CsOsCdSs) + other(R) + group(Cds-CdsHH) + gauche(CsOsCdSs) + other(R) + group(Cds-CdsHH) + gauche(CsOsCdSs) + other(R) + group(Ct-CtCs) + other(R) + group(Ct-CtH) + other(R) + radical(Cds_P) + radical(Cds_P)

C8H8(786)

[CH]=CCC(=[CH])CC#C

104.15

787.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
194.72	105.28	34.45	48.23	66.92	75.73
Thermo group additivity estimation: group(Cs-(Cds-Cds)(Cds-Cds)HH) + gauche(Cs(RRRR)) + other(R) + group(Cs-(Cds-Cds)CtHH) + gauche(Cs(RRRR)) + other(R) + group(Cds-CdsCsH) + gauche(CsOsCdSs) + other(R) + group(Cds-CdsCsH) + gauche(CsOsCdSs) + other(R) + group(Cds-CdsCsH) + gauche(CsOsCdSs) + other(R) + group(Cds-CdsHH) + gauche(CsOsCdSs) + other(R) + group(Ct-CtCs) + other(R) + group(Ct-CtH) + other(R) + radical(Cds_S) + radical(Cds_P)

C8H8(787)

[CH]=CC[C]=CCC#C

104.15

788.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
231.89	106.97	34.65	48.93	68.17	77.36
Thermo group additivity estimation: group(Cs-(Cds-Cds)(Cds-Cds)HH) + gauche(Cs(RRRR)) + other(R) + group(Cs-(Cds-Cds)HHH) + gauche(Cs(RRRR)) + other(R) + group(Cds-CdsCsH) + gauche(CsOsCdSs) + other(R) + group(Cds-CdsCsH) + gauche(CsOsCdSs) + other(R) + group(Cds-CdsCsH) + gauche(CsOsCdSs) + other(R) + group(Cds-Cds(Cds-Cds)H) + gauche(CsOsCdSs) + other(R) + group(Cds-Cds(Cds- Cds)H) + gauche(CsOsCdSs) + other(R) + group(Cds-CdsHH) + gauche(CsOsCdSs) + other(R) + radical(Cds_S) + radical(Cds_S) + radical(C=CC=CCJ) + radical(Cds_P)

C8H8(788)

[CH]=CC[C]=CC=[C][CH2]

104.15

789.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
225.91	105.96	38.18	54.14	75.77	86.52
Thermo group additivity estimation: group(Cs-(Cds-Cds)(Cds-Cds)HH) + gauche(Cs(RRRR)) + other(R) + group(Cs-(Cds-Cds)HHH) + gauche(Cs(RRRR)) + other(R) + group(Cds-CdsCsCs) + gauche(Cd(CsCs)) + other(R) + group(Cds-CdsCsH) + gauche(CsOsCdSs) + other(R) + group(Cds-Cds(Cds-Cds)H) + gauche(CsOsCdSs) + other(R) + group(Cds-Cds(Cds-Cds)H) + gauche(CsOsCdSs) + other(R) + group(Cds- CdsHH) + gauche(CsOsCdSs) + other(R) + group(Cds-CdsHH) + gauche(CsOsCdSs) + other(R) + radical(C=CJC=C) + radical(Cds_P) + radical(AllylJ2_triplet)

C8H8(789)

[CH]=CCC(=[CH])C=[C][CH2]

104.15

790.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
235.46	106.75	37.71	53.64	75.01	84.92
Thermo group additivity estimation: group(Cs-(Cds-Cds)(Cds-Cds)HH) + gauche(Cs(RRRR)) + other(R) + group(Cs-(Cds-Cds)HHH) + gauche(Cs(RRRR)) + other(R) + group(Cds-Cds(Cds-Cds)Cs) + gauche(CsOsCdSs) + other(R) + group(Cds- CdsCsH) + gauche(CsOsCdSs) + other(R) + group(Cds-CdsCsH) + gauche(CsOsCdSs) + other(R) + group(Cds-Cds(Cds-Cds)H) + gauche(CsOsCdSs) + other(R) + group(Cds- CdsHH) + gauche(CsOsCdSs) + other(R) + group(Cds-CdsHH) + gauche(CsOsCdSs) + other(R) + radical(Cds_S) + radical(AllylJ2_triplet) + radical(Cds_P)

C8H8(790)

[CH]=CC[C]=CC(=[CH])[CH2]

104.15

791.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
237.43	104.99	38.80	55.02	75.87	85.47
Thermo group additivity estimation: group(Cs-(Cds-Cds)(Cds-Cds)HH) + gauche(Cs(RRRR)) + other(R) + group(Cs-(Cds-Cds)HHH) + gauche(Cs(RRRR)) + other(R) + group(Cds-Cds(Cds-Cds)Cs) + gauche(CsOsCdSs) + other(R) + group(Cds- Cds(Cds-Cds)Cs) + gauche(CsOsCdSs) + other(R) + group(Cds-CdsCsH) + gauche(CsOsCdSs) + other(R) + group(Cds-CdsHH) + gauche(CsOsCdSs) + other(R) + group(Cds-CdsHH) + gauche(CsOsCdSs) + other(R) + group(Cds-CdsHH) + gauche(CsOsCdSs) + other(R) + radical(Cds_P) + radical(AllylJ2_triplet) + radical(Cds_P)

C8H8(791)

[CH]=CCC(=[CH])C(=[CH])[CH2]

104.15

792.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
119.16	95.28	33.87	47.93	67.27	76.41
Thermo group additivity estimation: group(Cs-(Cds-Cds)CtHH) + gauche(Cs(RRRR)) + other(R) + group(Cs-(Cds-Cds)CtHH) + gauche(Cs(RRRR)) + other(R) + group(Cds- CdsCsH) + gauche(CsOsCdSs) + other(R) + group(Cds-CdsCsH) + gauche(CsOsCdSs) + other(R) + group(Ct-CtCs) + other(R) + group(Ct-CtCs) + other(R) + group(Ct-CtH) + other(R) + group(Ct-CtH) + other(R)

C8H8(792)

C#CCC=CCC#C

104.15

793.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
194.72	105.28	34.45	48.23	66.92	75.73
Thermo group additivity estimation: group(Cs-(Cds-Cds)(Cds-Cds)HH) + gauche(Cs(RRRR)) + other(R) + group(Cs-(Cds-Cds)CtHH) + gauche(Cs(RRRR)) + other(R) + group(Cds-CdsCsH) + gauche(CsOsCdSs) + other(R) + group(Cds-CdsCsH) + gauche(CsOsCdSs) + other(R) + group(Cds-CdsCsH) + gauche(CsOsCdSs) + other(R) + group(Cds-CdsHH) + gauche(CsOsCdSs) + other(R) + group(Ct-CtCs) + other(R) + group(Ct-CtH) + other(R) + radical(Cds_P) + radical(Cds_S)

C8H8(793)

[CH]=[C]CC=CCC#C

104.15

794.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
191.13	101.56	36.54	51.25	68.82	76.91
Thermo group additivity estimation: group(Cs-(Cds-Cds)(Cds-Cds)HH) + gauche(Cs(RRRR)) + other(R) + group(Cds-Cds(Cds-Cds)Cs) + gauche(CsOsCdSs) + other(R) + group(Cds-CdsCsH) + gauche(CsOsCdSs) + other(R) + group(Cds-Cds(Cds- Cds)H) + gauche(CsOsCdSs) + other(R) + group(Cds-CdsHH) + gauche(CsOsCdSs) + other(R) + group(Cds-CdsHH) + gauche(CsOsCdSs) + other(R) + group(Cds-CdsHH) + gauche(CsOsCdSs) + other(R) + group(Cdd-CdsCds) + other(R) + radical(Cds_P) + radical(Cds_P)

C8H8(794)

[CH]=CCC(=[CH])C=C=C

104.15

795.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
189.16	103.32	35.50	49.81	68.09	76.31
Thermo group additivity estimation: group(Cs-(Cds-Cds)(Cds-Cds)HH) + gauche(Cs(RRRR)) + other(R) + group(Cds-CdsCsH) + gauche(CsOsCdSs) + other(R) + group(Cds-CdsCsH) + gauche(CsOsCdSs) + other(R) + group(Cds-Cds(Cds-Cds)H) + gauche(CsOsCdSs) + other(R) + group(Cds-Cds(Cds-Cds)H) + gauche(CsOsCdSs) + other(R) + group(Cds-CdsHH) + gauche(CsOsCdSs) + other(R) + group(Cds-CdsHH) + gauche(CsOsCdSs) + other(R) + group(Cdd-CdsCds) + other(R) + radical(Cds_S) + radical(Cds_P)

C8H8(795)

[CH]=CC[C]=CC=C=C

104.15

796.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
270.29	113.90	35.06	48.51	66.59	75.06
Thermo group additivity estimation: group(Cs-(Cds-Cds)(Cds-Cds)HH) + gauche(Cs(RRRR)) + other(R) + group(Cs-(Cds-Cds)(Cds-Cds)HH) + gauche(Cs(RRRR)) + other(R) + group(Cds-CdsCsH) + gauche(CsOsCdSs) + other(R) + group(Cds-CdsCsH) + gauche(CsOsCdSs) + other(R) + group(Cds-CdsCsH) + gauche(CsOsCdSs) + other(R) + group(Cds-CdsCsH) + gauche(CsOsCdSs) + other(R) + group(Cds-CdsHH) + gauche(CsOsCdSs) + other(R) + group(Cds-CdsHH) + gauche(CsOsCdSs) + other(R) + radical(Cds_S) + radical(Cds_P) + radical(Cds_P) + radical(Cds_S)

C8H8(796)

[CH]=[C]CC=[C]CC=[CH]

104.15

797.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
271.91	112.45	36.13	49.90	67.45	75.59
Thermo group additivity estimation: group(Cs-(Cds-Cds)(Cds-Cds)HH) + gauche(Cs(RRRR)) + other(R) + group(Cs-(Cds-Cds)(Cds-Cds)HH) + gauche(Cs(RRRR)) + other(R) + group(Cds-CdsCsCs) + gauche(Cd(CsCs)) + other(R) + group(Cds- CdsCsH) + gauche(CsOsCdSs) + other(R) + group(Cds-CdsCsH) + gauche(CsOsCdSs) + other(R) + group(Cds-CdsHH) + gauche(CsOsCdSs) + other(R) + group(Cds-CdsHH) + gauche(CsOsCdSs) + other(R) + group(Cds-CdsHH) + gauche(CsOsCdSs) + other(R) + radical(Cds_S) + radical(Cds_P) + radical(Cds_P) + radical(Cds_P)

C8H8(797)

[CH]=[C]CC(=[CH])CC=[CH]

104.15

798.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
113.60	94.70	34.85	49.61	68.22	77.07
Thermo group additivity estimation: group(Cs-(Cds-Cds)CtHH) + gauche(Cs(RRRR)) + other(R) + group(Cds-CdsCsH) + gauche(CsOsCdSs) + other(R) + group(Cds-Cds(Cds- Cds)H) + gauche(CsOsCdSs) + other(R) + group(Cds-Cds(Cds-Cds)H) + gauche(CsOsCdSs) + other(R) + group(Cds-CdsHH) + gauche(CsOsCdSs) + other(R) + group(Cdd-CdsCds) + other(R) + group(Ct-CtCs) + other(R) + group(Ct-CtH) + other(R)

C8H8(798)

C#CCC=CC=C=C

104.15

799.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
210.25	116.28	44.50	62.98	85.77	96.21
Thermo group additivity estimation: group(Cs-(Cds-Cds)(Cds-Cds)HH) + gauche(Cs(RRRR)) + other(R) + group(Cs-(Cds-Cds)CtHH) + gauche(Cs(RRRR)) + other(R) + group(Cds-Cds(Cds-Cds)Cs) + gauche(CsOsCdSs) + other(R) + group(Cds- CdsCsH) + gauche(CsOsCdSs) + other(R) + group(Cds-CdsCsH) + gauche(CsOsCdSs) + other(R) + group(Cds-Cds(Cds-Cds)H) + gauche(CsOsCdSs) + other(R) + group(Cds- CdsHH) + gauche(CsOsCdSs) + other(R) + group(Cds-CdsHH) + gauche(CsOsCdSs) + other(R) + group(Ct-CtCs) + other(R) + group(Ct-CtH) + other(R) + radical(Cds_P) + radical(Cds_P)

S(799)

[CH]=CCC(=[CH])C=CCC#C

130.19

800.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
208.28	118.04	43.42	61.60	84.91	95.66
Thermo group additivity estimation: group(Cs-(Cds-Cds)(Cds-Cds)HH) + gauche(Cs(RRRR)) + other(R) + group(Cs-(Cds-Cds)CtHH) + gauche(Cs(RRRR)) + other(R) + group(Cds-CdsCsH) + gauche(CsOsCdSs) + other(R) + group(Cds-CdsCsH) + gauche(CsOsCdSs) + other(R) + group(Cds-CdsCsH) + gauche(CsOsCdSs) + other(R) + group(Cds-Cds(Cds-Cds)H) + gauche(CsOsCdSs) + other(R) + group(Cds-Cds(Cds- Cds)H) + gauche(CsOsCdSs) + other(R) + group(Cds-CdsHH) + gauche(CsOsCdSs) + other(R) + group(Ct-CtCs) + other(R) + group(Ct-CtH) + other(R) + radical(Cds_P) + radical(Cds_S)

S(800)

[CH]=CC[C]=CC=CCC#C

130.19

801.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
283.85	125.28	44.00	61.90	84.57	94.98
Thermo group additivity estimation: group(Cs-(Cds-Cds)(Cds-Cds)HH) + gauche(Cs(RRRR)) + other(R) + group(Cs-(Cds-Cds)(Cds-Cds)HH) + gauche(Cs(RRRR)) + other(R) + group(Cds-CdsCsH) + gauche(CsOsCdSs) + other(R) + group(Cds-CdsCsH) + gauche(CsOsCdSs) + other(R) + group(Cds-CdsCsH) + gauche(CsOsCdSs) + other(R) + group(Cds-CdsCsH) + gauche(CsOsCdSs) + other(R) + group(Cds-Cds(Cds-Cds)H) + gauche(CsOsCdSs) + other(R) + group(Cds-Cds(Cds-Cds)H) + gauche(CsOsCdSs) + other(R) + group(Cds-CdsHH) + gauche(CsOsCdSs) + other(R) + group(Cds-CdsHH) + gauche(CsOsCdSs) + other(R) + radical(Cds_S) + radical(Cds_P) + radical(Cds_P) + radical(Cds_S)

S(801)

[CH]=CC[C]=CC=[C]CC=[CH]

130.19

802.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
285.82	124.90	45.08	63.28	85.43	95.53
Thermo group additivity estimation: group(Cs-(Cds-Cds)(Cds-Cds)HH) + gauche(Cs(RRRR)) + other(R) + group(Cs-(Cds-Cds)(Cds-Cds)HH) + gauche(Cs(RRRR)) + other(R) + group(Cds-Cds(Cds-Cds)Cs) + gauche(CsOsCdSs) + other(R) + group (Cds-CdsCsH) + gauche(CsOsCdSs) + other(R) + group(Cds-CdsCsH) + gauche(CsOsCdSs) + other(R) + group(Cds-CdsCsH) + gauche(CsOsCdSs) + other(R) + group(Cds-Cds(Cds-Cds)H) + gauche(CsOsCdSs) + other(R) + group(Cds-CdsHH) + gauche(CsOsCdSs) + other(R) + group(Cds-CdsHH) + gauche(CsOsCdSs) + other(R) + group(Cds-CdsHH) + gauche(CsOsCdSs) + other(R) + radical(Cds_P) + radical(Cds_P) + radical(Cds_S) + radical(Cds_P)

S(802)

[CH]=CC[C]=CC(=[CH])CC=[CH]

130.19

803.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
287.79	121.76	46.17	64.65	86.30	96.07
Thermo group additivity estimation: group(Cs-(Cds-Cds)(Cds-Cds)HH) + gauche(Cs(RRRR)) + other(R) + group(Cs-(Cds-Cds)(Cds-Cds)HH) + gauche(Cs(RRRR)) + other(R) + group(Cds-Cds(Cds-Cds)Cs) + gauche(CsOsCdSs) + other(R) + group (Cds-Cds(Cds-Cds)Cs) + gauche(CsOsCdSs) + other(R) + group(Cds-CdsCsH) + gauche(CsOsCdSs) + other(R) + group(Cds-CdsCsH) + gauche(CsOsCdSs) + other(R) + group(Cds-CdsHH) + gauche(CsOsCdSs) + other(R) + group(Cds-CdsHH) + gauche(CsOsCdSs) + other(R) + group(Cds-CdsHH) + gauche(CsOsCdSs) + other(R) + group(Cds-CdsHH) + gauche(CsOsCdSs) + other(R) + radical(Cds_P) + radical(Cds_P) + radical(Cds_P) + radical(Cds_P)

S(803)

[CH]=CCC(=[CH])C(=[CH])CC=[CH]

130.19

804.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
132.72	108.04	42.85	61.29	85.25	96.36
Thermo group additivity estimation: group(Cs-(Cds-Cds)CtHH) + gauche(Cs(RRRR)) + other(R) + group(Cs-(Cds-Cds)CtHH) + gauche(Cs(RRRR)) + other(R) + group(Cds- CdsCsH) + gauche(CsOsCdSs) + other(R) + group(Cds-CdsCsH) + gauche(CsOsCdSs) + other(R) + group(Cds-Cds(Cds-Cds)H) + gauche(CsOsCdSs) + other(R) + group(Cds- Cds(Cds-Cds)H) + gauche(CsOsCdSs) + other(R) + group(Ct-CtCs) + other(R) + group (Ct-CtCs) + other(R) + group(Ct-CtH) + other(R) + group(Ct-CtH) + other(R)

S(804)

C#CCC=CC=CCC#C

130.19

805.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
88.15	74.21	22.04	33.30	46.59	-3.43
Thermo group additivity estimation: group(Cs-CsCsHH) + other(R) + group(Cs-(Cds- Cds)CsHH) + other(R) + group(Cs-(Cds-Cds)CsHH) + other(R) + group(Cds-CdsCsCs) + other(R) + group(Cds-CdsHH) + other(R) + ring(methylenecyclobutane) + radical(Cds_P)

C5H7(805)

[CH]=C1CCC1

67.11

806.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
70.30	72.60	19.24	31.09	48.37	56.55
Thermo group additivity estimation: group(Cs-CsCsHH) + other(R) + group(Cs-(Cds- Cds)CsHH) + other(R) + group(Cs-(Cds-Cds)CsHH) + other(R) + group(Cds-CdsCsH) + other(R) + group(Cds-CdsCsH) + other(R) + ring(Cyclopentene) + radical (cyclopentene-vinyl)

C5H7(806)

[C]1=CCCC1

67.11

807.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
80.97	84.13	23.32	32.45	47.65	56.53
Thermo group additivity estimation: group(Cs-CsCsHH) + gauche(Cs(CsCsRR)) + other(R) + group(Cs-CtCsHH) + gauche(Cs(Cs(CsRR)RRR)) + other(R) + group(Cs- CsHHH) + gauche(Cs(Cs(CsRR)RRR)) + other(R) + group(Ct-CtCs) + other(R) + group (Ct-CtH) + other(R) + radical(RCCJC)

C5H7(807)

C#CC[CH]C

67.11

808.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
69.52	78.55	24.31	34.19	48.68	57.75
Thermo group additivity estimation: group(Cs-CsCsHH) + gauche(Cs(CsCsRR)) + other(R) + group(Cs-CtCsHH) + gauche(Cs(Cs(CsRR)RRR)) + other(R) + group(Cs- CsHHH) + gauche(Cs(Cs(CsRR)RRR)) + other(R) + group(Ct-CtCs) + other(R) + group (Ct-CtH) + other(R) + radical(Sec_Propargyl)

C5H7(808)

C#C[CH]CC

67.11

809.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
115.22	81.11	24.37	33.64	48.33	57.21
Thermo group additivity estimation: group(Cs-CsCsHH) + gauche(Cs(CsCsRR)) + other(R) + group(Cs-CtCsHH) + gauche(Cs(Cs(CsRR)RRR)) + other(R) + group(Cs- CsHHH) + gauche(Cs(Cs(CsRR)RRR)) + other(R) + group(Ct-CtCs) + other(R) + group (Ct-CtH) + other(R) + radical(Acetyl)

C5H7(809)

[C]#CCCC

67.11

810.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
129.96	87.54	22.57	30.59	43.92	51.90
Thermo group additivity estimation: group(Cs-CsCsHH) + gauche(Cs(CsCsRR)) + other(R) + group(Cs-CtCsHH) + gauche(Cs(Cs(CsRR)RRR)) + other(R) + group(Cs- CsHHH) + gauche(Cs(Cs(CsRR)RRR)) + other(R) + group(Ct-CtCs) + other(R) + group (Ct-CtH) + other(R) + radical(RCCJC) + radical(RCCJ)

C5H6(810)

C#CC[CH][CH2]

66.10

811.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
118.51	81.96	23.58	32.20	45.08	53.04
Thermo group additivity estimation: group(Cs-CsCsHH) + gauche(Cs(CsCsRR)) + other(R) + group(Cs-CtCsHH) + gauche(Cs(Cs(CsRR)RRR)) + other(R) + group(Cs- CsHHH) + gauche(Cs(Cs(CsRR)RRR)) + other(R) + group(Ct-CtCs) + other(R) + group (Ct-CtH) + other(R) + radical(RCCJ) + radical(Sec_Propargyl)

C5H6(811)

C#C[CH]C[CH2]

66.10

812.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
164.21	84.52	23.58	31.81	44.57	52.59
Thermo group additivity estimation: group(Cs-CsCsHH) + gauche(Cs(CsCsRR)) + other(R) + group(Cs-CtCsHH) + gauche(Cs(Cs(CsRR)RRR)) + other(R) + group(Cs- CsHHH) + gauche(Cs(Cs(CsRR)RRR)) + other(R) + group(Ct-CtCs) + other(R) + group (Ct-CtH) + other(R) + radical(Acetyl) + radical(RCCJ)

C5H6(812)

[C]#CCC[CH2]

66.10

813.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
103.05	87.83	25.07	35.91	52.08	59.74
Thermo group additivity estimation: group(Cs-CsCsHH) + gauche(Cs(CsCsRR)) + other(R) + group(Cs-(Cds-Cds)CsHH) + gauche(Cs(Cs(CsRR)RRR)) + other(R) + group (Cs-CsHHH) + gauche(Cs(Cs(CsRR)RRR)) + other(R) + group(Cds-CdsCsH) + gauche(CsOsCdSs) + other(R) + group(Cds-CdsHH) + gauche(CsOsCdSs) + other(R) + radical(Cds_P) + radical(RCCJ)

C5H8(813)

[CH]=CCC[CH2]

68.12

814.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
94.60	95.39	31.13	44.51	64.55	74.01
Thermo group additivity estimation: group(Cs-CsCsHH) + gauche(Cs(CsCsRR)) + other(R) + group(Cs-(Cds-Cds)CsHH) + gauche(Cs(Cs(CsRR)RRR)) + other(R) + group (Cs-CsHHH) + gauche(Cs(Cs(CsRR)RRR)) + other(R) + group(Cs-(Cds-Cds)HHH) + gauche(Cs(RRRR)) + other(R) + group(Cds-CdsCsCs) + gauche(Cd(Cs(CsRR)Cs)) + other(R) + group(Cds-CdsHH) + gauche(CsOsCdSs) + other(R) + radical(RCCJ) + radical(Cds_P)

C6H10(814)

[CH]=C(C)CC[CH2]

82.14

815.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
92.98	96.84	30.03	43.12	63.72	73.47
Thermo group additivity estimation: group(Cs-CsCsHH) + gauche(Cs(CsCsRR)) + other(R) + group(Cs-(Cds-Cds)CsHH) + gauche(Cs(Cs(CsRR)RRR)) + other(R) + group (Cs-CsHHH) + gauche(Cs(Cs(CsRR)RRR)) + other(R) + group(Cs-(Cds-Cds)HHH) + gauche(Cs(RRRR)) + other(R) + group(Cds-CdsCsH) + gauche(CsOsCdSs) + other(R) + group(Cds-CdsCsH) + gauche(CsOsCdSs) + other(R) + radical(RCCJ) + radical(Cds_S)

C6H10(815)

[CH2]CC[C]=CC

82.14

816.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
89.84	105.19	36.29	52.75	77.07	88.36
Thermo group additivity estimation: group(Cs-CsCsHH) + gauche(Cs(CsCsRR)) + other(R) + group(Cs-(Cds-Cds)CsHH) + gauche(Cs(Cs(CsRR)RRR)) + other(R) + group(Cs-(Cds-Cds)CsHH) + gauche(Cs(CsRRR)) + other(R) + group(Cs-CsHHH) + gauche(Cs(Cs(CsRR)RRR)) + other(R) + group(Cs-CsHHH) + gauche(Cs(CsRRR)) + other(R) + group(Cds-CdsCsCs) + gauche(Cd(Cs(CsRR)Cs(CsRR))) + other(R) + group (Cds-CdsHH) + gauche(CsOsCdSs) + other(R) + radical(RCCJ) + radical(Cds_P)

C7H12(816)

[CH]=C(CC)CC[CH2]

96.17

817.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
88.22	106.64	35.20	51.37	76.22	87.83
Thermo group additivity estimation: group(Cs-CsCsHH) + gauche(Cs(CsCsRR)) + other(R) + group(Cs-(Cds-Cds)CsHH) + gauche(Cs(Cs(CsRR)RRR)) + other(R) + group(Cs-(Cds-Cds)CsHH) + gauche(Cs(CsRRR)) + other(R) + group(Cs-CsHHH) + gauche(Cs(Cs(CsRR)RRR)) + other(R) + group(Cs-CsHHH) + gauche(Cs(CsRRR)) + other(R) + group(Cds-CdsCsH) + gauche(CsOsCdSs) + other(R) + group(Cds-CdsCsH) + gauche(CsOsCdSs) + other(R) + radical(Cds_S) + radical(RCCJ)

C7H12(817)

[CH2]CC[C]=CCC

96.17

818.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
24.76	97.84	35.93	52.27	77.02	89.60
Thermo group additivity estimation: group(Cs-CsCsHH) + gauche(Cs(Cs(CsRR)Cs(CsRR)RR)) + other(R) + group(Cs-CsCsHH) + gauche(Cs(Cs(CsRR)CsRR)) + other(R) + group(Cs-CsCsHH) + gauche(Cs(Cs(CsRR)CsRR)) + other(R) + group(Cs-CtCsHH) + gauche(Cs(Cs(CsRR)RRR)) + other(R) + group(Cs-CsHHH) + gauche(Cs(Cs(CsRR)RRR)) + other(R) + group(Ct- CtCs) + other(R) + group(Ct-CtH) + other(R)

C7H12(818)

C#CCCCCC

96.17

819.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
73.76	101.25	35.11	50.43	73.22	84.96
Thermo group additivity estimation: group(Cs-CsCsHH) + gauche(Cs(Cs(CsRR)Cs(CsRR)RR)) + other(R) + group(Cs-CsCsHH) + gauche(Cs(Cs(CsRR)CsRR)) + other(R) + group(Cs-CsCsHH) + gauche(Cs(Cs(CsRR)CsRR)) + other(R) + group(Cs-CtCsHH) + gauche(Cs(Cs(CsRR)RRR)) + other(R) + group(Cs-CsHHH) + gauche(Cs(Cs(CsRR)RRR)) + other(R) + group(Ct- CtCs) + other(R) + group(Ct-CtH) + other(R) + radical(RCCJ)

C7H11(819)

C#CCCCC[CH2]

95.16

820.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
137.22	110.06	34.36	49.53	72.43	83.14
Thermo group additivity estimation: group(Cs-CsCsHH) + gauche(Cs(CsCsRR)) + other(R) + group(Cs-(Cds-Cds)CsHH) + gauche(Cs(Cs(CsRR)RRR)) + other(R) + group(Cs-(Cds-Cds)CsHH) + gauche(Cs(CsRRR)) + other(R) + group(Cs-CsHHH) + gauche(Cs(Cs(CsRR)RRR)) + other(R) + group(Cs-CsHHH) + gauche(Cs(CsRRR)) + other(R) + group(Cds-CdsCsH) + gauche(CsOsCdSs) + other(R) + group(Cds-CdsCsH) + gauche(CsOsCdSs) + other(R) + radical(Cds_S) + radical(RCCJ) + radical(RCCJ)

C7H11(820)

[CH2]CC=[C]CC[CH2]

95.16

821.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
138.84	108.61	35.46	50.91	73.28	83.70
Thermo group additivity estimation: group(Cs-CsCsHH) + gauche(Cs(CsCsRR)) + other(R) + group(Cs-(Cds-Cds)CsHH) + gauche(Cs(Cs(CsRR)RRR)) + other(R) + group(Cs-(Cds-Cds)CsHH) + gauche(Cs(CsRRR)) + other(R) + group(Cs-CsHHH) + gauche(Cs(Cs(CsRR)RRR)) + other(R) + group(Cs-CsHHH) + gauche(Cs(CsRRR)) + other(R) + group(Cds-CdsCsCs) + gauche(Cd(Cs(CsRR)Cs(CsRR))) + other(R) + group (Cds-CdsHH) + gauche(CsOsCdSs) + other(R) + radical(Cds_P) + radical(RCCJ) + radical(RCCJ)

C7H11(821)

[CH]=C(C[CH2])CC[CH2]

95.16

822.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
84.91	114.61	41.71	61.03	89.41	102.57
Thermo group additivity estimation: group(Cs-CsCsHH) + gauche(Cs(CsCsRR)) + other(R) + group(Cs-CsCsHH) + gauche(Cs(CsCsRR)) + other(R) + group(Cs-(Cds- Cds)CsHH) + gauche(Cs(Cs(CsRR)RRR)) + other(R) + group(Cs-(Cds-Cds)CsHH) + gauche(Cs(Cs(CsRR)RRR)) + other(R) + group(Cs-CsHHH) + gauche(Cs(Cs(CsRR)RRR)) + other(R) + group(Cs-CsHHH) + gauche(Cs(Cs(CsRR)RRR)) + other(R) + group(Cds- CdsCsCs) + gauche(Cd(Cs(CsRR)Cs(CsRR))) + other(R) + group(Cds-CdsHH) + gauche(CsOsCdSs) + other(R) + radical(Cds_P) + radical(RCCJ)

C8H14(822)

[CH]=C(CC[CH2])CCC

110.20

823.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
83.29	116.06	40.62	59.64	88.57	102.02
Thermo group additivity estimation: group(Cs-CsCsHH) + gauche(Cs(CsCsRR)) + other(R) + group(Cs-CsCsHH) + gauche(Cs(CsCsRR)) + other(R) + group(Cs-(Cds- Cds)CsHH) + gauche(Cs(Cs(CsRR)RRR)) + other(R) + group(Cs-(Cds-Cds)CsHH) + gauche(Cs(Cs(CsRR)RRR)) + other(R) + group(Cs-CsHHH) + gauche(Cs(Cs(CsRR)RRR)) + other(R) + group(Cs-CsHHH) + gauche(Cs(Cs(CsRR)RRR)) + other(R) + group(Cds- CdsCsH) + gauche(CsOsCdSs) + other(R) + group(Cds-CdsCsH) + gauche(CsOsCdSs) + other(R) + radical(Cds_S) + radical(RCCJ)

C8H14(823)

[CH2]CC[C]=CCCC

110.20

824.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
19.83	107.26	41.36	60.54	89.35	103.82
Thermo group additivity estimation: group(Cs-CsCsHH) + gauche(Cs(Cs(CsRR)Cs(CsRR)RR)) + other(R) + group(Cs-CsCsHH) + gauche(Cs(Cs(CsRR)Cs(CsRR)RR)) + other(R) + group(Cs-CsCsHH) + gauche(Cs(Cs(CsRR)CsRR)) + other(R) + group(Cs-CsCsHH) + gauche(Cs(Cs(CsRR)CsRR)) + other(R) + group(Cs-CtCsHH) + gauche(Cs(Cs(CsRR)RRR)) + other(R) + group(Cs-CsHHH) + gauche(Cs(Cs(CsRR)RRR)) + other(R) + group(Ct- CtCs) + other(R) + group(Ct-CtH) + other(R)

C8H14(824)

C#CCCCCCC

110.20

825.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
116.38	99.25	34.86	50.23	70.35	80.05
Thermo group additivity estimation: group(Cs-CsCsHH) + gauche(Cs(CsCsRR)) + other(R) + group(Cs-(Cds-Cds)CsHH) + gauche(Cs(Cs(CsRR)RRR)) + other(R) + group (Cs-CsHHH) + gauche(Cs(Cs(CsRR)RRR)) + other(R) + group(Cds-Cds(Cds-Cds)Cs) + gauche(CsOsCdSs) + other(R) + group(Cds-Cds(Cds-Cds)H) + gauche(CsOsCdSs) + other(R) + group(Cds-CdsHH) + gauche(CsOsCdSs) + other(R) + group(Cds-CdsHH) + gauche(CsOsCdSs) + other(R) + radical(RCCJ) + radical(Cds_P)

C7H10(825)

[CH]=C(C=C)CC[CH2]

94.15

826.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
114.41	101.01	33.82	48.78	69.62	79.46
Thermo group additivity estimation: group(Cs-CsCsHH) + gauche(Cs(CsCsRR)) + other(R) + group(Cs-(Cds-Cds)CsHH) + gauche(Cs(Cs(CsRR)RRR)) + other(R) + group (Cs-CsHHH) + gauche(Cs(Cs(CsRR)RRR)) + other(R) + group(Cds-CdsCsH) + gauche(CsOsCdSs) + other(R) + group(Cds-Cds(Cds-Cds)H) + gauche(CsOsCdSs) + other(R) + group(Cds-Cds(Cds-Cds)H) + gauche(CsOsCdSs) + other(R) + group(Cds- CdsHH) + gauche(CsOsCdSs) + other(R) + radical(Cds_S) + radical(RCCJ)

C7H10(826)

[CH2]CC[C]=CC=C

94.15

827.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
114.01	97.54	32.95	46.68	66.21	76.20
Thermo group additivity estimation: group(Cs-CsCsHH) + gauche(Cs(CsCsRR)) + other(R) + group(Cs-(Cds-Cds)CsHH) + gauche(Cs(Cs(CsRR)RRR)) + other(R) + group (Cs-CtCsHH) + gauche(Cs(Cs(CsRR)RRR)) + other(R) + group(Cds-CdsCsH) + gauche(CsOsCdSs) + other(R) + group(Cds-CdsHH) + gauche(CsOsCdSs) + other(R) + group(Ct-CtCs) + other(R) + group(Ct-CtH) + other(R) + radical(Cds_P)

C7H9(827)

[CH]=CCCCC#C

93.15

828.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
173.51	102.40	33.63	47.45	66.16	74.92
Thermo group additivity estimation: group(Cs-CsCsHH) + gauche(Cs(CsCsRR)) + other(R) + group(Cs-(Cds-Cds)CsHH) + gauche(Cs(Cs(CsRR)RRR)) + other(R) + group (Cs-CsHHH) + gauche(Cs(Cs(CsRR)RRR)) + other(R) + group(Cds-CdsCsH) + gauche(CsOsCdSs) + other(R) + group(Cds-Cds(Cds-Cds)H) + gauche(CsOsCdSs) + other(R) + group(Cds-Cds(Cds-Cds)H) + gauche(CsOsCdSs) + other(R) + group(Cds- CdsHH) + gauche(CsOsCdSs) + other(R) + radical(RCCJ) + radical(Cds_P) + radical(Cds_S)

C7H9(828)

[CH]=CC=[C]CC[CH2]

93.15

829.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
175.48	100.64	34.72	48.83	67.02	75.48
Thermo group additivity estimation: group(Cs-CsCsHH) + gauche(Cs(CsCsRR)) + other(R) + group(Cs-(Cds-Cds)CsHH) + gauche(Cs(Cs(CsRR)RRR)) + other(R) + group (Cs-CsHHH) + gauche(Cs(Cs(CsRR)RRR)) + other(R) + group(Cds-Cds(Cds-Cds)Cs) + gauche(CsOsCdSs) + other(R) + group(Cds-Cds(Cds-Cds)H) + gauche(CsOsCdSs) + other(R) + group(Cds-CdsHH) + gauche(CsOsCdSs) + other(R) + group(Cds-CdsHH) + gauche(CsOsCdSs) + other(R) + radical(Cds_P) + radical(Cds_P) + radical(RCCJ)

C7H9(829)

[CH]=CC(=[CH])CC[CH2]

93.15

830.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
108.51	107.84	40.11	57.89	82.53	93.96
Thermo group additivity estimation: group(Cs-CsCsHH) + gauche(Cs(CsCsRR)) + other(R) + group(Cs-(Cds-Cds)CsHH) + gauche(Cs(Cs(CsRR)RRR)) + other(R) + group (Cs-CsHHH) + gauche(Cs(Cs(CsRR)RRR)) + other(R) + group(Cs-(Cds-Cds)HHH) + gauche(Cs(RRRR)) + other(R) + group(Cds-Cds(Cds-Cds)Cs) + gauche(CsOsCdSs) + other(R) + group(Cds-CdsCsH) + gauche(CsOsCdSs) + other(R) + group(Cds-Cds(Cds- Cds)H) + gauche(CsOsCdSs) + other(R) + group(Cds-CdsHH) + gauche(CsOsCdSs) + other(R) + radical(RCCJ) + radical(Cds_P)

C8H12(830)

[CH]=C(C=CC)CC[CH2]

108.18

831.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
106.54	109.60	39.02	56.51	81.67	93.41
Thermo group additivity estimation: group(Cs-CsCsHH) + gauche(Cs(CsCsRR)) + other(R) + group(Cs-(Cds-Cds)CsHH) + gauche(Cs(Cs(CsRR)RRR)) + other(R) + group (Cs-CsHHH) + gauche(Cs(Cs(CsRR)RRR)) + other(R) + group(Cs-(Cds-Cds)HHH) + gauche(Cs(RRRR)) + other(R) + group(Cds-CdsCsH) + gauche(CsOsCdSs) + other(R) + group(Cds-CdsCsH) + gauche(CsOsCdSs) + other(R) + group(Cds-Cds(Cds-Cds)H) + gauche(CsOsCdSs) + other(R) + group(Cds-Cds(Cds-Cds)H) + gauche(CsOsCdSs) + other(R) + radical(RCCJ) + radical(Cds_S)

C8H12(831)

[CH2]CC[C]=CC=CC

108.18

832.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
47.04	104.74	38.34	55.74	81.71	94.69
Thermo group additivity estimation: group(Cs-CsCsHH) + gauche(Cs(CsCsRR)) + other(R) + group(Cs-(Cds-Cds)CsHH) + gauche(Cs(Cs(CsRR)RRR)) + other(R) + group (Cs-CtCsHH) + gauche(Cs(Cs(CsRR)RRR)) + other(R) + group(Cs-(Cds-Cds)HHH) + gauche(Cs(RRRR)) + other(R) + group(Cds-CdsCsH) + gauche(CsOsCdSs) + other(R) + group(Cds-CdsCsH) + gauche(CsOsCdSs) + other(R) + group(Ct-CtCs) + other(R) + group(Ct-CtH) + other(R)

C8H12(832)

C#CCCCC=CC

108.18

833.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
112.25	121.13	45.16	65.16	94.21	109.88
Thermo group additivity estimation: group(Cs-CsCsCsH) + gauche(Cs(Cs(CsRR)Cs(CsRR)CsR)) + other(R) + group(Cs-CsCsHH) + gauche(Cs(Cs(CsCsR)Cs(CsRR)RR)) + other(R) + group(Cs-CsCsHH) + gauche(Cs(Cs(CsCsR)CsRR)) + other(R) + group(Cs-CsCsHH) + gauche(Cs(Cs(CsRR)CsRR)) + other(R) + group(Cs-CtCsHH) + gauche(Cs(Cs(CsRR)RRR)) + other(R) + group(Cs-CsHHH) + gauche(Cs(Cs(CsCsR)RRR)) + other(R) + group(Cs- CsHHH) + gauche(Cs(Cs(CsRR)RRR)) + other(R) + group(Ct-CtCs) + other(R) + group (Ct-CtH) + other(R) + radical(RCCJ) + radical(Isobutyl)

C9H14(833)

C#CCCCC([CH2])C[CH2]

122.21

834.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
110.24	124.99	44.18	63.25	92.96	108.58
Thermo group additivity estimation: group(Cs-CsCsHH) + gauche(Cs(Cs(CsRR)Cs(CsRR)RR)) + other(R) + group(Cs-CsCsHH) + gauche(Cs(Cs(CsRR)Cs(CsRR)RR)) + other(R) + group(Cs-CsCsHH) + gauche(Cs(Cs(CsRR)Cs(CsRR)RR)) + other(R) + group(Cs-CsCsHH) + gauche(Cs(Cs(CsRR)CsRR)) + other(R) + group(Cs-CsCsHH) + gauche(Cs(Cs(CsRR)CsRR)) + other(R) + group(Cs-CtCsHH) + gauche(Cs(Cs(CsRR)RRR)) + other(R) + group(Cs-CsHHH) + gauche(Cs(Cs(CsRR)RRR)) + other(R) + group(Ct- CtCs) + other(R) + group(Ct-CtH) + other(R) + radical(RCCJ) + radical(RCCJCC)

C9H14(834)

C#CCCCC[CH]C[CH2]

122.21

835.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
110.13	122.34	44.42	64.99	94.51	107.90
Thermo group additivity estimation: group(Cs-CsCsHH) + gauche(Cs(CsCsRR)) + other(R) + group(Cs-(Cds-Cds)CsHH) + gauche(Cs(Cs(CsRR)RRR)) + other(R) + group(Cs-(Cds-Cds)CsHH) + gauche(Cs(CsRRR)) + other(R) + group(Cs-(Cds-Cds)CsHH) + gauche(Cs(CsRRR)) + other(R) + group(Cs-CsHHH) + gauche(Cs(Cs(CsRR)RRR)) + other(R) + group(Cds-CdsCsCs) + gauche(Cd(Cs(CsRR)Cs(CsRR))) + other(R) + group (Cds-CdsCsH) + gauche(CsOsCdSs) + other(R) + group(Cds-CdsHH) + gauche(CsOsCdSs) + other(R) + group(Cds-CdsHH) + gauche(CsOsCdSs) + other(R) + radical(RCCJ) + radical(Cds_P)

C9H14(835)

[CH]=C(CC[CH2])CCC=C

122.21

836.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
108.51	123.79	43.32	63.61	93.66	107.35
Thermo group additivity estimation: group(Cs-CsCsHH) + gauche(Cs(CsCsRR)) + other(R) + group(Cs-(Cds-Cds)CsHH) + gauche(Cs(Cs(CsRR)RRR)) + other(R) + group(Cs-(Cds-Cds)CsHH) + gauche(Cs(CsRRR)) + other(R) + group(Cs-(Cds-Cds)CsHH) + gauche(Cs(CsRRR)) + other(R) + group(Cs-CsHHH) + gauche(Cs(Cs(CsRR)RRR)) + other(R) + group(Cds-CdsCsH) + gauche(CsOsCdSs) + other(R) + group(Cds-CdsCsH) + gauche(CsOsCdSs) + other(R) + group(Cds-CdsCsH) + gauche(CsOsCdSs) + other(R) + group(Cds-CdsHH) + gauche(CsOsCdSs) + other(R) + radical(RCCJ) + radical(Cds_S)

C9H14(836)

[CH2]CC[C]=CCCC=C

122.21

837.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
173.71	133.80	43.49	62.32	92.15	106.80
Thermo group additivity estimation: group(Cs-CsCsHH) + gauche(Cs(Cs(CsRR)CsRR)) + other(R) + group(Cs-CsCsHH) + gauche(Cs(Cs(CsRR)CsRR)) + other(R) + group(Cs- CsCsHH) + gauche(Cs(CsCsRR)) + other(R) + group(Cs-(Cds-Cds)CsHH) + gauche(Cs(Cs(CsRR)RRR)) + other(R) + group(Cs-(Cds-Cds)CsHH) + gauche(Cs(Cs(CsRR)RRR)) + other(R) + group(Cs-CsHHH) + gauche(Cs(Cs(CsRR)RRR)) + other(R) + group(Cs-CsHHH) + gauche(Cs(Cs(CsRR)RRR)) + other(R) + group(Cds- CdsCsH) + gauche(CsOsCdSs) + other(R) + group(Cds-CdsCsH) + gauche(CsOsCdSs) + other(R) + radical(RCCJCC) + radical(Cds_S) + radical(RCCJ) + radical(RCCJ)

C9H14(837)

[CH2]C[CH]CC=[C]CC[CH2]

122.21

838.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
175.33	132.35	44.52	63.77	92.94	107.36
Thermo group additivity estimation: group(Cs-CsCsHH) + gauche(Cs(Cs(CsRR)CsRR)) + other(R) + group(Cs-CsCsHH) + gauche(Cs(Cs(CsRR)CsRR)) + other(R) + group(Cs- CsCsHH) + gauche(Cs(CsCsRR)) + other(R) + group(Cs-(Cds-Cds)CsHH) + gauche(Cs(Cs(CsRR)RRR)) + other(R) + group(Cs-(Cds-Cds)CsHH) + gauche(Cs(Cs(CsRR)RRR)) + other(R) + group(Cs-CsHHH) + gauche(Cs(Cs(CsRR)RRR)) + other(R) + group(Cs-CsHHH) + gauche(Cs(Cs(CsRR)RRR)) + other(R) + group(Cds- CdsCsCs) + gauche(Cd(Cs(CsRR)Cs(CsRR))) + other(R) + group(Cds-CdsHH) + gauche(CsOsCdSs) + other(R) + radical(RCCJCC) + radical(RCCJ) + radical(RCCJ) + radical(Cds_P)

C9H14(838)

[CH]=C(C[CH]C[CH2])CC[CH2]

122.21

839.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
174.37	129.93	44.43	64.30	93.37	108.08
Thermo group additivity estimation: group(Cs-(Cds-Cds)CsCsH) + gauche(Cs(Cs(CsRR)CsRR)) + other(R) + group(Cs-CsCsHH) + gauche(Cs(Cs(CsRR)CsRR)) + other(R) + group(Cs-CsCsHH) + gauche(Cs(CsCsRR)) + other(R) + group(Cs-(Cds-Cds)CsHH) + gauche(Cs(Cs(CsRR)RRR)) + other(R) + group (Cs-CsHHH) + gauche(Cs(Cs(CsRR)RRR)) + other(R) + group(Cs-CsHHH) + gauche(Cs(Cs(CsRR)RRR)) + other(R) + group(Cs-CsHHH) + gauche(Cs(Cs(CsRR)RRR)) + other(R) + group(Cds-CdsCsH) + gauche(CsOsCdSs) + other(R) + group(Cds-CdsCsH) + gauche(CsOsCdSs) + other(R) + radical(RCCJ) + radical(Cds_S) + radical(RCCJ) + radical(Isobutyl)

C9H14(839)

[CH2]CC[C]=CC([CH2])C[CH2]

122.21

840.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
176.99	128.48	45.51	65.68	94.24	108.62
Thermo group additivity estimation: group(Cs-(Cds-Cds)CsCsH) + gauche(Cs(Cs(CsRR)CsRR)) + other(R) + group(Cs-CsCsHH) + gauche(Cs(Cs(CsRR)CsRR)) + other(R) + group(Cs-CsCsHH) + gauche(Cs(CsCsRR)) + other(R) + group(Cs-(Cds-Cds)CsHH) + gauche(Cs(Cs(CsRR)RRR)) + other(R) + group (Cs-CsHHH) + gauche(Cs(Cs(CsRR)RRR)) + other(R) + group(Cs-CsHHH) + gauche(Cs(Cs(CsRR)RRR)) + other(R) + group(Cs-CsHHH) + gauche(Cs(Cs(CsRR)RRR)) + other(R) + group(Cds-CdsCsCs) + gauche(Cd(Cs(CsCsR)Cs(CsRR))) + other(R) + group (Cds-CdsHH) + gauche(CsOsCdSs) + other(R) + radical(Isobutyl) + radical(RCCJ) + radical(RCCJ) + radical(Cds_P)

C9H14(840)

[CH]=C(CC[CH2])C([CH2])C[CH2]

122.21

841.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
45.05	114.99	44.06	64.51	94.45	109.16
Thermo group additivity estimation: group(Cs-CsCsHH) + gauche(Cs(Cs(CsRR)Cs(CsRR)RR)) + other(R) + group(Cs-CsCsHH) + gauche(Cs(Cs(CsRR)CsRR)) + other(R) + group(Cs-CsCsHH) + gauche(Cs(Cs(CsRR)CsRR)) + other(R) + group(Cs-(Cds-Cds)CsHH) + gauche(Cs(Cs(CsRR)RRR)) + other(R) + group(Cs-CtCsHH) + gauche(Cs(Cs(CsRR)RRR)) + other(R) + group(Cds-CdsCsH) + gauche(CsOsCdSs) + other(R) + group(Cds-CdsHH) + gauche(CsOsCdSs) + other(R) + group(Ct-CtCs) + other(R) + group(Ct-CtH) + other(R)

C9H14(841)

C#CCCCCCC=C

122.21

842.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
115.81	115.74	42.38	64.41	94.62	108.75
Thermo group additivity estimation: group(Cs-CsCsCsH) + other(R) + group(Cs- CsCsHH) + other(R) + group(Cs-CsCsHH) + other(R) + group(Cs-CsCsHH) + other(R) + group(Cs-(Cds-Cds)CsHH) + other(R) + group(Cs-(Cds-Cds)CsHH) + other(R) + group (Cs-CsHHH) + other(R) + group(Cds-CdsCsCs) + other(R) + group(Cds-CdsHH) + other(R) + ring(Cyclopropane) + radical(RCCJ) + radical(Cds_P)

C9H14(842)

[CH]=C(CC[CH2])CC1CC1

122.21

843.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
114.19	117.19	41.33	62.98	93.86	108.17
Thermo group additivity estimation: group(Cs-CsCsCsH) + other(R) + group(Cs- CsCsHH) + other(R) + group(Cs-CsCsHH) + other(R) + group(Cs-CsCsHH) + other(R) + group(Cs-(Cds-Cds)CsHH) + other(R) + group(Cs-(Cds-Cds)CsHH) + other(R) + group (Cs-CsHHH) + other(R) + group(Cds-CdsCsH) + other(R) + group(Cds-CdsCsH) + other(R) + ring(Cyclopropane) + radical(RCCJ) + radical(Cds_S)

C9H14(843)

[CH2]CC[C]=CCC1CC1

122.21

844.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
50.73	108.39	42.01	63.95	94.53	110.01
Thermo group additivity estimation: group(Cs-CsCsCsH) + other(R) + group(Cs- CsCsHH) + other(R) + group(Cs-CsCsHH) + other(R) + group(Cs-CsCsHH) + other(R) + group(Cs-CsCsHH) + other(R) + group(Cs-CsCsHH) + other(R) + group(Cs-CtCsHH) + other(R) + group(Ct-CtCs) + other(R) + group(Ct-CtH) + other(R) + ring(Cyclopropane)

C9H14(844)

C#CCCCCC1CC1

122.21

845.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
92.06	116.02	43.23	62.72	90.77	105.61
Thermo group additivity estimation: group(Cs-(Cds-Cds)CsCsH) + gauche(Cs(Cs(CsRR)CsRR)) + other(R) + group(Cs-CsCsHH) + gauche(Cs(Cs(CsRR)Cs(CsRR)RR)) + other(R) + group(Cs-CsCsHH) + gauche(Cs(Cs(CsRR)CsRR)) + other(R) + group(Cs-CtCsHH) + gauche(Cs(Cs(CsRR)RRR)) + other(R) + group(Cs-CsHHH) + gauche(Cs(Cs(CsRR)RRR)) + other(R) + group(Cds- CdsCsH) + gauche(CsOsCdSs) + other(R) + group(Cds-CdsHH) + gauche(CsOsCdSs) + other(R) + group(Ct-CtCs) + other(R) + group(Ct-CtH) + other(R) + radical(Isobutyl)

C9H13(845)

C#CCCCC([CH2])C=C

121.20

846.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
78.21	112.40	43.26	63.13	91.60	105.44
Thermo group additivity estimation: group(Cs-CsCsHH) + gauche(Cs(Cs(CsRR)CsRR)) + other(R) + group(Cs-CsCsHH) + gauche(Cs(Cs(CsRR)CsRR)) + other(R) + group(Cs -(Cds-Cds)CsHH) + gauche(Cs(Cs(CsRR)RRR)) + other(R) + group(Cs-CtCsHH) + gauche(Cs(Cs(CsRR)RRR)) + other(R) + group(Cs-(Cds-Cds)HHH) + gauche(Cs(RRRR)) + other(R) + group(Cds-CdsCsH) + gauche(CsOsCdSs) + other(R) + group(Cds-CdsCsH) + gauche(CsOsCdSs) + other(R) + group(Ct-CtCs) + other(R) + group(Ct-CtH) + other(R) + radical(Allyl_P)

C9H13(846)

C#CCCCC[CH]C=C

121.20

847.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
141.97	121.23	42.52	62.23	90.76	103.57
Thermo group additivity estimation: group(Cs-CsCsHH) + gauche(Cs(CsCsRR)) + other(R) + group(Cs-(Cds-Cds)CsHH) + gauche(Cs(Cs(CsRR)RRR)) + other(R) + group(Cs-(Cds-Cds)(Cds-Cds)HH) + gauche(Cs(RRRR)) + other(R) + group(Cs-CsHHH) + gauche(Cs(Cs(CsRR)RRR)) + other(R) + group(Cs-(Cds-Cds)HHH) + gauche(Cs(RRRR)) + other(R) + group(Cds-CdsCsH) + gauche(CsOsCdSs) + other(R) + group(Cds-CdsCsH) + gauche(CsOsCdSs) + other(R) + group(Cds-CdsCsH) + gauche(CsOsCdSs) + other(R) + group(Cds-CdsCsH) + gauche(CsOsCdSs) + other(R) + radical(Cds_S) + radical(RCCJ) + radical(Allyl_P)

C9H13(847)

[CH2]CC[C]=CC[CH]C=C

121.20

848.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
143.59	119.78	43.61	63.61	91.60	104.13
Thermo group additivity estimation: group(Cs-CsCsHH) + gauche(Cs(CsCsRR)) + other(R) + group(Cs-(Cds-Cds)CsHH) + gauche(Cs(Cs(CsRR)RRR)) + other(R) + group(Cs-(Cds-Cds)(Cds-Cds)HH) + gauche(Cs(RRRR)) + other(R) + group(Cs-CsHHH) + gauche(Cs(Cs(CsRR)RRR)) + other(R) + group(Cs-(Cds-Cds)HHH) + gauche(Cs(RRRR)) + other(R) + group(Cds-CdsCsCs) + gauche(Cd(Cs(CsRR)Cs)) + other(R) + group(Cds- CdsCsH) + gauche(CsOsCdSs) + other(R) + group(Cds-CdsCsH) + gauche(CsOsCdSs) + other(R) + group(Cds-CdsHH) + gauche(CsOsCdSs) + other(R) + radical(RCCJ) + radical(Allyl_P) + radical(Cds_P)

C9H13(848)

[CH]=C(C[CH]C=C)CC[CH2]

121.20

849.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
155.73	123.11	43.84	62.38	89.66	103.74
Thermo group additivity estimation: group(Cs-(Cds-Cds)(Cds-Cds)CsH) + gauche(Cs(CsRRR)) + other(R) + group(Cs-CsCsHH) + gauche(Cs(CsCsRR)) + other(R) + group(Cs-(Cds-Cds)CsHH) + gauche(Cs(Cs(CsRR)RRR)) + other(R) + group(Cs-CsHHH) + gauche(Cs(CsRRR)) + other(R) + group(Cs-CsHHH) + gauche(Cs(Cs(CsRR)RRR)) + other(R) + group(Cds-CdsCsH) + gauche(CsOsCdSs) + other(R) + group(Cds-CdsCsH) + gauche(CsOsCdSs) + other(R) + group(Cds-CdsCsH) + gauche(CsOsCdSs) + other(R) + group(Cds-CdsHH) + gauche(CsOsCdSs) + other(R) + radical(Cds_S) + radical(Isobutyl) + radical(RCCJ)

C9H13(849)

[CH2]CC[C]=CC([CH2])C=C

121.20

850.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
157.35	121.66	44.90	63.77	90.51	104.28
Thermo group additivity estimation: group(Cs-(Cds-Cds)(Cds-Cds)CsH) + gauche(Cs(CsRRR)) + other(R) + group(Cs-CsCsHH) + gauche(Cs(CsCsRR)) + other(R) + group(Cs-(Cds-Cds)CsHH) + gauche(Cs(Cs(CsRR)RRR)) + other(R) + group(Cs-CsHHH) + gauche(Cs(CsRRR)) + other(R) + group(Cs-CsHHH) + gauche(Cs(Cs(CsRR)RRR)) + other(R) + group(Cds-CdsCsCs) + gauche(Cd(Cs(CsRR)Cs(CsRR))) + other(R) + group (Cds-CdsCsH) + gauche(CsOsCdSs) + other(R) + group(Cds-CdsHH) + gauche(CsOsCdSs) + other(R) + group(Cds-CdsHH) + gauche(CsOsCdSs) + other(R) + radical(Cds_P) + radical(Isobutyl) + radical(RCCJ)

C9H13(850)

[CH]=C(CC[CH2])C([CH2])C=C

121.20

851.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
57.16	107.86	38.53	60.46	91.43	105.68
Thermo group additivity estimation: group(Cs-CsCsHH) + other(R) + group(Cs-(Cds- Cds)CsHH) + other(R) + group(Cs-(Cds-Cds)(Cds-Cds)HH) + other(R) + group(Cs -(Cds-Cds)(Cds-Cds)HH) + other(R) + group(Cs-CsHHH) + other(R) + group(Cds- CdsCsCs) + other(R) + group(Cds-CdsCsH) + other(R) + group(Cds-CdsCsH) + other(R) + group(Cds-CdsCsH) + other(R) + ring(1,4-Cyclohexadiene) + radical(RCCJ)

C9H13(851)

[CH2]CCC1=CCC=CC1

121.20

852.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
109.60	122.15	44.37	64.16	93.60	109.32
Thermo group additivity estimation: group(Cs-CsCsCsH) + gauche(Cs(Cs(CsRR)Cs(CsRR)CsR)) + other(R) + group(Cs-CsCsHH) + gauche(Cs(Cs(CsCsR)Cs(CsRR)RR)) + other(R) + group(Cs-CsCsHH) + gauche(Cs(Cs(CsCsR)CsRR)) + other(R) + group(Cs-CsCsHH) + gauche(Cs(Cs(CsRR)CsRR)) + other(R) + group(Cs-CtCsHH) + gauche(Cs(Cs(CsRR)RRR)) + other(R) + group(Cs-CsHHH) + gauche(Cs(Cs(CsCsR)RRR)) + other(R) + group(Cs- CsHHH) + gauche(Cs(Cs(CsRR)RRR)) + other(R) + group(Ct-CtCs) + other(R) + group (Ct-CtH) + other(R) + radical(Isobutyl) + radical(Cs_S)

C9H14(852)

C#CCCCC([CH2])[CH]C

122.21

853.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
107.59	126.71	43.45	61.57	92.26	108.50
Thermo group additivity estimation: group(Cs-CsCsHH) + gauche(Cs(Cs(CsRR)Cs(CsRR)RR)) + other(R) + group(Cs-CsCsHH) + gauche(Cs(Cs(CsRR)Cs(CsRR)RR)) + other(R) + group(Cs-CsCsHH) + gauche(Cs(Cs(CsRR)Cs(CsRR)RR)) + other(R) + group(Cs-CsCsHH) + gauche(Cs(Cs(CsRR)CsRR)) + other(R) + group(Cs-CsCsHH) + gauche(Cs(Cs(CsRR)CsRR)) + other(R) + group(Cs-CtCsHH) + gauche(Cs(Cs(CsRR)RRR)) + other(R) + group(Cs-CsHHH) + gauche(Cs(Cs(CsRR)RRR)) + other(R) + group(Ct- CtCs) + other(R) + group(Ct-CtH) + other(R) + radical(RCCJCC) + radical(RCCJC)

C9H14(853)

C#CCCCC[CH][CH]C

122.21

854.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
108.35	117.94	45.46	65.62	94.35	108.05
Thermo group additivity estimation: group(Cs-(Cds-Cds)(Cds-Cds)CsH) + gauche(Cs(CsRRR)) + other(R) + group(Cs-CsCsHH) + gauche(Cs(CsCsRR)) + other(R) + group(Cs-(Cds-Cds)CsHH) + gauche(Cs(Cs(CsRR)RRR)) + other(R) + group(Cs-CsHHH) + gauche(Cs(CsRRR)) + other(R) + group(Cs-CsHHH) + gauche(Cs(Cs(CsRR)RRR)) + other(R) + group(Cds-CdsCsCs) + gauche(Cd(Cs(CsRR)Cs(CsRR))) + other(R) + group (Cds-CdsCsH) + gauche(CsOsCdSs) + other(R) + group(Cds-CdsHH) + gauche(CsOsCdSs) + other(R) + group(Cds-CdsHH) + gauche(CsOsCdSs) + other(R) + radical(RCCJ) + radical(Cds_P)

C9H14(854)

[CH]=C(CC[CH2])C(C)C=C

122.21

855.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
106.73	119.39	44.38	64.24	93.48	107.52
Thermo group additivity estimation: group(Cs-(Cds-Cds)(Cds-Cds)CsH) + gauche(Cs(CsRRR)) + other(R) + group(Cs-CsCsHH) + gauche(Cs(CsCsRR)) + other(R) + group(Cs-(Cds-Cds)CsHH) + gauche(Cs(Cs(CsRR)RRR)) + other(R) + group(Cs-CsHHH) + gauche(Cs(CsRRR)) + other(R) + group(Cs-CsHHH) + gauche(Cs(Cs(CsRR)RRR)) + other(R) + group(Cds-CdsCsH) + gauche(CsOsCdSs) + other(R) + group(Cds-CdsCsH) + gauche(CsOsCdSs) + other(R) + group(Cds-CdsCsH) + gauche(CsOsCdSs) + other(R) + group(Cds-CdsHH) + gauche(CsOsCdSs) + other(R) + radical(RCCJ) + radical(Cds_S)

C9H14(855)

[CH2]CC[C]=CC(C)C=C

122.21

856.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
171.06	135.51	42.64	60.73	91.44	106.73
Thermo group additivity estimation: group(Cs-CsCsHH) + gauche(Cs(Cs(CsRR)CsRR)) + other(R) + group(Cs-CsCsHH) + gauche(Cs(Cs(CsRR)CsRR)) + other(R) + group(Cs- CsCsHH) + gauche(Cs(CsCsRR)) + other(R) + group(Cs-(Cds-Cds)CsHH) + gauche(Cs(Cs(CsRR)RRR)) + other(R) + group(Cs-(Cds-Cds)CsHH) + gauche(Cs(Cs(CsRR)RRR)) + other(R) + group(Cs-CsHHH) + gauche(Cs(Cs(CsRR)RRR)) + other(R) + group(Cs-CsHHH) + gauche(Cs(Cs(CsRR)RRR)) + other(R) + group(Cds- CdsCsH) + gauche(CsOsCdSs) + other(R) + group(Cds-CdsCsH) + gauche(CsOsCdSs) + other(R) + radical(RCCJ) + radical(RCCJCC) + radical(Cds_S) + radical(RCCJC)

C9H14(856)

[CH2]CC[C]=CC[CH][CH]C

122.21

857.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
172.68	134.06	43.80	62.09	92.24	107.32
Thermo group additivity estimation: group(Cs-CsCsHH) + gauche(Cs(Cs(CsRR)CsRR)) + other(R) + group(Cs-CsCsHH) + gauche(Cs(Cs(CsRR)CsRR)) + other(R) + group(Cs- CsCsHH) + gauche(Cs(CsCsRR)) + other(R) + group(Cs-(Cds-Cds)CsHH) + gauche(Cs(Cs(CsRR)RRR)) + other(R) + group(Cs-(Cds-Cds)CsHH) + gauche(Cs(Cs(CsRR)RRR)) + other(R) + group(Cs-CsHHH) + gauche(Cs(Cs(CsRR)RRR)) + other(R) + group(Cs-CsHHH) + gauche(Cs(Cs(CsRR)RRR)) + other(R) + group(Cds- CdsCsCs) + gauche(Cd(Cs(CsRR)Cs(CsRR))) + other(R) + group(Cds-CdsHH) + gauche(CsOsCdSs) + other(R) + radical(RCCJ) + radical(RCCJC) + radical(Cds_P) + radical(RCCJCC)

C9H14(857)

[CH]=C(C[CH][CH]C)CC[CH2]

122.21

858.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
171.72	130.95	43.64	63.30	92.77	107.52
Thermo group additivity estimation: group(Cs-(Cds-Cds)CsCsH) + gauche(Cs(Cs(CsRR)CsRR)) + other(R) + group(Cs-CsCsHH) + gauche(Cs(Cs(CsRR)CsRR)) + other(R) + group(Cs-CsCsHH) + gauche(Cs(CsCsRR)) + other(R) + group(Cs-(Cds-Cds)CsHH) + gauche(Cs(Cs(CsRR)RRR)) + other(R) + group (Cs-CsHHH) + gauche(Cs(Cs(CsRR)RRR)) + other(R) + group(Cs-CsHHH) + gauche(Cs(Cs(CsRR)RRR)) + other(R) + group(Cs-CsHHH) + gauche(Cs(Cs(CsRR)RRR)) + other(R) + group(Cds-CdsCsH) + gauche(CsOsCdSs) + other(R) + group(Cds-CdsCsH) + gauche(CsOsCdSs) + other(R) + radical(RCCJ) + radical(Cs_S) + radical(Isobutyl) + radical(Cds_S)

C9H14(858)

[CH2]CC[C]=CC([CH2])[CH]C

122.21

859.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
174.34	129.50	44.72	64.68	93.64	108.06
Thermo group additivity estimation: group(Cs-(Cds-Cds)CsCsH) + gauche(Cs(Cs(CsRR)CsRR)) + other(R) + group(Cs-CsCsHH) + gauche(Cs(Cs(CsRR)CsRR)) + other(R) + group(Cs-CsCsHH) + gauche(Cs(CsCsRR)) + other(R) + group(Cs-(Cds-Cds)CsHH) + gauche(Cs(Cs(CsRR)RRR)) + other(R) + group (Cs-CsHHH) + gauche(Cs(Cs(CsRR)RRR)) + other(R) + group(Cs-CsHHH) + gauche(Cs(Cs(CsRR)RRR)) + other(R) + group(Cs-CsHHH) + gauche(Cs(Cs(CsRR)RRR)) + other(R) + group(Cds-CdsCsCs) + gauche(Cd(Cs(CsCsR)Cs(CsRR))) + other(R) + group (Cds-CdsHH) + gauche(CsOsCdSs) + other(R) + radical(Isobutyl) + radical(Cs_S) + radical(RCCJ) + radical(Cds_P)

C9H14(859)

[CH]=C(CC[CH2])C([CH2])[CH]C

122.21

860.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
43.06	112.31	43.80	64.60	94.52	109.44
Thermo group additivity estimation: group(Cs-(Cds-Cds)CsCsH) + gauche(Cs(Cs(CsRR)CsRR)) + other(R) + group(Cs-CsCsHH) + gauche(Cs(Cs(CsRR)Cs(CsRR)RR)) + other(R) + group(Cs-CsCsHH) + gauche(Cs(Cs(CsRR)CsRR)) + other(R) + group(Cs-CtCsHH) + gauche(Cs(Cs(CsRR)RRR)) + other(R) + group(Cs-CsHHH) + gauche(Cs(Cs(CsRR)RRR)) + other(R) + group(Cds- CdsCsH) + gauche(CsOsCdSs) + other(R) + group(Cds-CdsHH) + gauche(CsOsCdSs) + other(R) + group(Ct-CtCs) + other(R) + group(Ct-CtH) + other(R)

C9H14(860)

C#CCCCC(C)C=C

122.21

861.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
109.60	121.85	44.16	64.13	93.68	108.47
Thermo group additivity estimation: group(Cs-CsCsCsH) + gauche(Cs(Cs(CsRR)Cs(CsRR)CsR)) + other(R) + group(Cs-CsCsHH) + gauche(Cs(Cs(CsCsR)Cs(CsRR)RR)) + other(R) + group(Cs-CsCsHH) + gauche(Cs(Cs(CsCsR)CsRR)) + other(R) + group(Cs-CsCsHH) + gauche(Cs(Cs(CsRR)CsRR)) + other(R) + group(Cs-CtCsHH) + gauche(Cs(Cs(CsRR)RRR)) + other(R) + group(Cs-CsHHH) + gauche(Cs(Cs(CsCsR)RRR)) + other(R) + group(Cs- CsHHH) + gauche(Cs(Cs(CsRR)RRR)) + other(R) + group(Ct-CtCs) + other(R) + group (Ct-CtH) + other(R) + radical(RCCJ) + radical(Cs_S)

C9H14(861)

C#CCCCC(C)[CH][CH2]

122.21

862.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
107.49	121.53	44.11	64.50	94.05	107.59
Thermo group additivity estimation: group(Cs-CsCsHH) + gauche(Cs(CsCsRR)) + other(R) + group(Cs-(Cds-Cds)CsHH) + gauche(Cs(Cs(CsRR)RRR)) + other(R) + group(Cs-(Cds-Cds)(Cds-Cds)HH) + gauche(Cs(RRRR)) + other(R) + group(Cs-CsHHH) + gauche(Cs(Cs(CsRR)RRR)) + other(R) + group(Cs-(Cds-Cds)HHH) + gauche(Cs(RRRR)) + other(R) + group(Cds-CdsCsCs) + gauche(Cd(Cs(CsRR)Cs)) + other(R) + group(Cds- CdsCsH) + gauche(CsOsCdSs) + other(R) + group(Cds-CdsCsH) + gauche(CsOsCdSs) + other(R) + group(Cds-CdsHH) + gauche(CsOsCdSs) + other(R) + radical(RCCJ) + radical(Cds_P)

C9H14(862)

[CH]=C(CC=CC)CC[CH2]

122.21

863.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
105.87	122.98	43.01	63.11	93.21	107.03
Thermo group additivity estimation: group(Cs-CsCsHH) + gauche(Cs(CsCsRR)) + other(R) + group(Cs-(Cds-Cds)CsHH) + gauche(Cs(Cs(CsRR)RRR)) + other(R) + group(Cs-(Cds-Cds)(Cds-Cds)HH) + gauche(Cs(RRRR)) + other(R) + group(Cs-CsHHH) + gauche(Cs(Cs(CsRR)RRR)) + other(R) + group(Cs-(Cds-Cds)HHH) + gauche(Cs(RRRR)) + other(R) + group(Cds-CdsCsH) + gauche(CsOsCdSs) + other(R) + group(Cds-CdsCsH) + gauche(CsOsCdSs) + other(R) + group(Cds-CdsCsH) + gauche(CsOsCdSs) + other(R) + group(Cds-CdsCsH) + gauche(CsOsCdSs) + other(R) + radical(RCCJ) + radical(Cds_S)

C9H14(863)

[CH2]CC[C]=CCC=CC

122.21

864.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
171.72	130.65	43.41	63.27	92.88	106.64
Thermo group additivity estimation: group(Cs-(Cds-Cds)CsCsH) + gauche(Cs(Cs(CsRR)CsRR)) + other(R) + group(Cs-CsCsHH) + gauche(Cs(Cs(CsRR)CsRR)) + other(R) + group(Cs-CsCsHH) + gauche(Cs(CsCsRR)) + other(R) + group(Cs-(Cds-Cds)CsHH) + gauche(Cs(Cs(CsRR)RRR)) + other(R) + group (Cs-CsHHH) + gauche(Cs(Cs(CsRR)RRR)) + other(R) + group(Cs-CsHHH) + gauche(Cs(Cs(CsRR)RRR)) + other(R) + group(Cs-CsHHH) + gauche(Cs(Cs(CsRR)RRR)) + other(R) + group(Cds-CdsCsH) + gauche(CsOsCdSs) + other(R) + group(Cds-CdsCsH) + gauche(CsOsCdSs) + other(R) + radical(RCCJ) + radical(RCCJ) + radical(Cds_S) + radical(Cs_S)

C9H14(864)

[CH2][CH]C(C)C=[C]CC[CH2]

122.21

865.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
174.34	129.20	44.51	64.65	93.74	107.20
Thermo group additivity estimation: group(Cs-(Cds-Cds)CsCsH) + gauche(Cs(Cs(CsRR)CsRR)) + other(R) + group(Cs-CsCsHH) + gauche(Cs(Cs(CsRR)CsRR)) + other(R) + group(Cs-CsCsHH) + gauche(Cs(CsCsRR)) + other(R) + group(Cs-(Cds-Cds)CsHH) + gauche(Cs(Cs(CsRR)RRR)) + other(R) + group (Cs-CsHHH) + gauche(Cs(Cs(CsRR)RRR)) + other(R) + group(Cs-CsHHH) + gauche(Cs(Cs(CsRR)RRR)) + other(R) + group(Cs-CsHHH) + gauche(Cs(Cs(CsRR)RRR)) + other(R) + group(Cds-CdsCsCs) + gauche(Cd(Cs(CsCsR)Cs(CsRR))) + other(R) + group (Cds-CdsHH) + gauche(CsOsCdSs) + other(R) + radical(Cs_S) + radical(RCCJ) + radical(RCCJ) + radical(Cds_P)

C9H14(865)

[CH]=C(CC[CH2])C(C)[CH][CH2]

122.21

866.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
42.11	114.16	43.76	64.02	94.04	108.92
Thermo group additivity estimation: group(Cs-CsCsHH) + gauche(Cs(Cs(CsRR)CsRR)) + other(R) + group(Cs-CsCsHH) + gauche(Cs(Cs(CsRR)CsRR)) + other(R) + group(Cs -(Cds-Cds)CsHH) + gauche(Cs(Cs(CsRR)RRR)) + other(R) + group(Cs-CtCsHH) + gauche(Cs(Cs(CsRR)RRR)) + other(R) + group(Cs-(Cds-Cds)HHH) + gauche(Cs(RRRR)) + other(R) + group(Cds-CdsCsH) + gauche(CsOsCdSs) + other(R) + group(Cds-CdsCsH) + gauche(CsOsCdSs) + other(R) + group(Ct-CtCs) + other(R) + group(Ct-CtH) + other(R)

C9H14(866)

C#CCCCCC=CC

122.21

867.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
67.39	108.29	40.52	58.73	85.67	100.27
Thermo group additivity estimation: group(Cs-CsCsCsH) + gauche(Cs(Cs(CsRR)CsCsR)) + other(R) + group(Cs-CsCsHH) + gauche(Cs(Cs(CsCsR)Cs(CsRR)RR)) + other(R) + group(Cs-CsCsHH) + gauche(Cs(Cs(CsRR)CsRR)) + other(R) + group(Cs-CtCsHH) + gauche(Cs(Cs(CsRR)RRR)) + other(R) + group(Cs-CsHHH) + gauche(Cs(Cs(CsCsR)RRR)) + other(R) + group(Cs- CsHHH) + gauche(Cs(Cs(CsCsR)RRR)) + other(R) + group(Ct-CtCs) + other(R) + group (Ct-CtH) + other(R) + radical(Isobutyl)

C8H13(867)

C#CCCCC([CH2])C

109.19

868.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
66.18	112.39	39.66	57.28	84.63	99.25
Thermo group additivity estimation: group(Cs-CsCsHH) + gauche(Cs(Cs(CsRR)Cs(CsRR)RR)) + other(R) + group(Cs-CsCsHH) + gauche(Cs(Cs(CsRR)Cs(CsRR)RR)) + other(R) + group(Cs-CsCsHH) + gauche(Cs(Cs(CsRR)CsRR)) + other(R) + group(Cs-CsCsHH) + gauche(Cs(Cs(CsRR)CsRR)) + other(R) + group(Cs-CtCsHH) + gauche(Cs(Cs(CsRR)RRR)) + other(R) + group(Cs-CsHHH) + gauche(Cs(Cs(CsRR)RRR)) + other(R) + group(Ct- CtCs) + other(R) + group(Ct-CtH) + other(R) + radical(RCCJC)

C8H13(868)

C#CCCCC[CH]C

109.19

869.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
129.64	121.19	38.93	56.40	83.79	97.46
Thermo group additivity estimation: group(Cs-CsCsHH) + gauche(Cs(CsCsRR)) + other(R) + group(Cs-CsCsHH) + gauche(Cs(CsCsRR)) + other(R) + group(Cs-(Cds- Cds)CsHH) + gauche(Cs(Cs(CsRR)RRR)) + other(R) + group(Cs-(Cds-Cds)CsHH) + gauche(Cs(Cs(CsRR)RRR)) + other(R) + group(Cs-CsHHH) + gauche(Cs(Cs(CsRR)RRR)) + other(R) + group(Cs-CsHHH) + gauche(Cs(Cs(CsRR)RRR)) + other(R) + group(Cds- CdsCsH) + gauche(CsOsCdSs) + other(R) + group(Cds-CdsCsH) + gauche(CsOsCdSs) + other(R) + radical(Cds_S) + radical(RCCJC) + radical(RCCJ)

C8H13(869)

[CH2]CC[C]=CC[CH]C

109.19

870.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
131.26	119.74	39.99	57.78	84.67	97.98
Thermo group additivity estimation: group(Cs-CsCsHH) + gauche(Cs(CsCsRR)) + other(R) + group(Cs-CsCsHH) + gauche(Cs(CsCsRR)) + other(R) + group(Cs-(Cds- Cds)CsHH) + gauche(Cs(Cs(CsRR)RRR)) + other(R) + group(Cs-(Cds-Cds)CsHH) + gauche(Cs(Cs(CsRR)RRR)) + other(R) + group(Cs-CsHHH) + gauche(Cs(Cs(CsRR)RRR)) + other(R) + group(Cs-CsHHH) + gauche(Cs(Cs(CsRR)RRR)) + other(R) + group(Cds- CdsCsCs) + gauche(Cd(Cs(CsRR)Cs(CsRR))) + other(R) + group(Cds-CdsHH) + gauche(CsOsCdSs) + other(R) + radical(RCCJC) + radical(RCCJ) + radical(Cds_P)

C8H13(870)

[CH]=C(C[CH]C)CC[CH2]

109.19

871.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
130.30	117.09	39.79	57.87	84.86	98.47
Thermo group additivity estimation: group(Cs-(Cds-Cds)CsCsH) + gauche(Cs(CsCsRR)) + other(R) + group(Cs-CsCsHH) + gauche(Cs(CsCsRR)) + other(R) + group(Cs-(Cds-Cds)CsHH) + gauche(Cs(Cs(CsRR)RRR)) + other(R) + group(Cs-CsHHH) + gauche(Cs(Cs(CsRR)RRR)) + other(R) + group(Cs-CsHHH) + gauche(Cs(Cs(CsRR)RRR)) + other(R) + group(Cs-CsHHH) + gauche(Cs(Cs(CsRR)RRR)) + other(R) + group(Cds- CdsCsH) + gauche(CsOsCdSs) + other(R) + group(Cds-CdsCsH) + gauche(CsOsCdSs) + other(R) + radical(Isobutyl) + radical(RCCJ) + radical(Cds_S)

C8H13(871)

[CH2]CC[C]=CC([CH2])C

109.19

872.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
132.92	115.64	40.89	59.25	85.72	99.02
Thermo group additivity estimation: group(Cs-(Cds-Cds)CsCsH) + gauche(Cs(CsCsRR)) + other(R) + group(Cs-CsCsHH) + gauche(Cs(CsCsRR)) + other(R) + group(Cs-(Cds-Cds)CsHH) + gauche(Cs(Cs(CsRR)RRR)) + other(R) + group(Cs-CsHHH) + gauche(Cs(Cs(CsRR)RRR)) + other(R) + group(Cs-CsHHH) + gauche(Cs(Cs(CsRR)RRR)) + other(R) + group(Cs-CsHHH) + gauche(Cs(Cs(CsRR)RRR)) + other(R) + group(Cds- CdsCsCs) + gauche(Cd(Cs(CsCsR)Cs(CsRR))) + other(R) + group(Cds-CdsHH) + gauche(CsOsCdSs) + other(R) + radical(Isobutyl) + radical(RCCJ) + radical(Cds_P)

C8H13(872)

[CH]=C(CC[CH2])C([CH2])C

109.19

873.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
83.92	111.93	41.54	61.05	89.60	102.85
Thermo group additivity estimation: group(Cs-(Cds-Cds)CsCsH) + gauche(Cs(CsCsRR)) + other(R) + group(Cs-CsCsHH) + gauche(Cs(CsCsRR)) + other(R) + group(Cs-(Cds-Cds)CsHH) + gauche(Cs(Cs(CsRR)RRR)) + other(R) + group(Cs-CsHHH) + gauche(Cs(Cs(CsRR)RRR)) + other(R) + group(Cs-CsHHH) + gauche(Cs(Cs(CsRR)RRR)) + other(R) + group(Cs-CsHHH) + gauche(Cs(Cs(CsRR)RRR)) + other(R) + group(Cds- CdsCsCs) + gauche(Cd(Cs(CsCsR)Cs(CsRR))) + other(R) + group(Cds-CdsHH) + gauche(CsOsCdSs) + other(R) + radical(Cds_P) + radical(RCCJ)

C8H14(873)

[CH]=C(CC[CH2])C(C)C

110.20

874.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
81.30	113.38	40.45	59.67	88.75	102.31
Thermo group additivity estimation: group(Cs-(Cds-Cds)CsCsH) + gauche(Cs(CsCsRR)) + other(R) + group(Cs-CsCsHH) + gauche(Cs(CsCsRR)) + other(R) + group(Cs-(Cds-Cds)CsHH) + gauche(Cs(Cs(CsRR)RRR)) + other(R) + group(Cs-CsHHH) + gauche(Cs(Cs(CsRR)RRR)) + other(R) + group(Cs-CsHHH) + gauche(Cs(Cs(CsRR)RRR)) + other(R) + group(Cs-CsHHH) + gauche(Cs(Cs(CsRR)RRR)) + other(R) + group(Cds- CdsCsH) + gauche(CsOsCdSs) + other(R) + group(Cds-CdsCsH) + gauche(CsOsCdSs) + other(R) + radical(Cds_S) + radical(RCCJ)

C8H14(874)

[CH2]CC[C]=CC(C)C

110.20

875.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
18.39	104.57	41.16	60.54	89.56	104.08
Thermo group additivity estimation: group(Cs-CsCsCsH) + gauche(Cs(Cs(CsRR)CsCsR)) + other(R) + group(Cs-CsCsHH) + gauche(Cs(Cs(CsCsR)Cs(CsRR)RR)) + other(R) + group(Cs-CsCsHH) + gauche(Cs(Cs(CsRR)CsRR)) + other(R) + group(Cs-CtCsHH) + gauche(Cs(Cs(CsRR)RRR)) + other(R) + group(Cs-CsHHH) + gauche(Cs(Cs(CsCsR)RRR)) + other(R) + group(Cs- CsHHH) + gauche(Cs(Cs(CsCsR)RRR)) + other(R) + group(Ct-CtCs) + other(R) + group (Ct-CtH) + other(R)

C8H14(875)

C#CCCCC(C)C

110.20

876.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
105.56	105.10	38.98	55.35	78.53	90.53
Thermo group additivity estimation: group(Cs-CsCsHH) + gauche(Cs(CsCsRR)) + other(R) + group(Cs-(Cds-Cds)CsHH) + gauche(Cs(Cs(CsRR)RRR)) + other(R) + group (Cs-CtCsHH) + gauche(Cs(Cs(CsRR)RRR)) + other(R) + group(Cs-(Cds-Cds)HHH) + gauche(Cs(RRRR)) + other(R) + group(Cds-CdsCsCs) + gauche(Cd(Cs(CsRR)Cs)) + other(R) + group(Cds-CdsHH) + gauche(CsOsCdSs) + other(R) + group(Ct-CtCs) + other(R) + group(Ct-CtH) + other(R) + radical(Cds_P)

C8H11(876)

[CH]=C(C)CCCC#C

107.17

877.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
103.94	106.55	37.90	53.97	77.66	90.00
Thermo group additivity estimation: group(Cs-CsCsHH) + gauche(Cs(CsCsRR)) + other(R) + group(Cs-(Cds-Cds)CsHH) + gauche(Cs(Cs(CsRR)RRR)) + other(R) + group (Cs-CtCsHH) + gauche(Cs(Cs(CsRR)RRR)) + other(R) + group(Cs-(Cds-Cds)HHH) + gauche(Cs(RRRR)) + other(R) + group(Cds-CdsCsH) + gauche(CsOsCdSs) + other(R) + group(Cds-CdsCsH) + gauche(CsOsCdSs) + other(R) + group(Ct-CtCs) + other(R) + group(Ct-CtH) + other(R) + radical(Cds_S)

C8H11(877)

C#CCCCC=[C]C

107.17

878.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
163.44	111.41	38.58	54.74	77.62	88.71
Thermo group additivity estimation: group(Cs-CsCsHH) + gauche(Cs(CsCsRR)) + other(R) + group(Cs-(Cds-Cds)CsHH) + gauche(Cs(Cs(CsRR)RRR)) + other(R) + group (Cs-CsHHH) + gauche(Cs(Cs(CsRR)RRR)) + other(R) + group(Cs-(Cds-Cds)HHH) + gauche(Cs(RRRR)) + other(R) + group(Cds-CdsCsH) + gauche(CsOsCdSs) + other(R) + group(Cds-CdsCsH) + gauche(CsOsCdSs) + other(R) + group(Cds-Cds(Cds-Cds)H) + gauche(CsOsCdSs) + other(R) + group(Cds-Cds(Cds-Cds)H) + gauche(CsOsCdSs) + other(R) + radical(Cds_S) + radical(RCCJ) + radical(Cds_S)

C8H11(878)

[CH2]CC[C]=CC=[C]C

107.17

879.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
165.41	109.65	39.66	56.12	78.48	89.25
Thermo group additivity estimation: group(Cs-CsCsHH) + gauche(Cs(CsCsRR)) + other(R) + group(Cs-(Cds-Cds)CsHH) + gauche(Cs(Cs(CsRR)RRR)) + other(R) + group (Cs-CsHHH) + gauche(Cs(Cs(CsRR)RRR)) + other(R) + group(Cs-(Cds-Cds)HHH) + gauche(Cs(RRRR)) + other(R) + group(Cds-Cds(Cds-Cds)Cs) + gauche(CsOsCdSs) + other(R) + group(Cds-CdsCsH) + gauche(CsOsCdSs) + other(R) + group(Cds-Cds(Cds- Cds)H) + gauche(CsOsCdSs) + other(R) + group(Cds-CdsHH) + gauche(CsOsCdSs) + other(R) + radical(RCCJ) + radical(Cds_S) + radical(Cds_P)

C8H11(879)

[CH]=C(C=[C]C)CC[CH2]

107.17

880.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
165.41	109.65	39.66	56.12	78.48	89.25
Thermo group additivity estimation: group(Cs-CsCsHH) + gauche(Cs(CsCsRR)) + other(R) + group(Cs-(Cds-Cds)CsHH) + gauche(Cs(Cs(CsRR)RRR)) + other(R) + group (Cs-CsHHH) + gauche(Cs(Cs(CsRR)RRR)) + other(R) + group(Cs-(Cds-Cds)HHH) + gauche(Cs(RRRR)) + other(R) + group(Cds-Cds(Cds-Cds)Cs) + gauche(CsOsCdSs) + other(R) + group(Cds-CdsCsH) + gauche(CsOsCdSs) + other(R) + group(Cds-Cds(Cds- Cds)H) + gauche(CsOsCdSs) + other(R) + group(Cds-CdsHH) + gauche(CsOsCdSs) + other(R) + radical(RCCJ) + radical(Cds_S) + radical(Cds_P)

C8H11(880)

[CH]=C(C)C=[C]CC[CH2]

107.17

881.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
167.38	107.89	40.74	57.50	79.35	89.80
Thermo group additivity estimation: group(Cs-CsCsHH) + gauche(Cs(CsCsRR)) + other(R) + group(Cs-(Cds-Cds)CsHH) + gauche(Cs(Cs(CsRR)RRR)) + other(R) + group (Cs-CsHHH) + gauche(Cs(Cs(CsRR)RRR)) + other(R) + group(Cs-(Cds-Cds)HHH) + gauche(Cs(RRRR)) + other(R) + group(Cds-Cds(Cds-Cds)Cs) + gauche(CsOsCdSs) + other(R) + group(Cds-Cds(Cds-Cds)Cs) + gauche(CsOsCdSs) + other(R) + group(Cds- CdsHH) + gauche(CsOsCdSs) + other(R) + group(Cds-CdsHH) + gauche(CsOsCdSs) + other(R) + radical(Cds_P) + radical(Cds_P) + radical(RCCJ)

C8H11(881)

[CH]=C(C)C(=[CH])CC[CH2]

107.17

882.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
108.28	106.50	40.97	58.78	82.93	94.29
Thermo group additivity estimation: group(Cs-CsCsHH) + gauche(Cs(CsCsRR)) + other(R) + group(Cs-(Cds-Cds)CsHH) + gauche(Cs(Cs(CsRR)RRR)) + other(R) + group (Cs-CsHHH) + gauche(Cs(Cs(CsRR)RRR)) + other(R) + group(Cs-(Cds-Cds)HHH) + gauche(Cs(RRRR)) + other(R) + group(Cds-Cds(Cds-Cds)Cs) + gauche(CsOsCdSs) + other(R) + group(Cds-Cds(Cds-Cds)Cs) + gauche(CsOsCdSs) + other(R) + group(Cds- CdsHH) + gauche(CsOsCdSs) + other(R) + group(Cds-CdsHH) + gauche(CsOsCdSs) + other(R) + radical(Cds_P) + radical(RCCJ)

C8H12(882)

[CH]=C(CC[CH2])C(=C)C

108.18

883.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
106.31	108.26	39.88	57.40	82.07	93.73
Thermo group additivity estimation: group(Cs-CsCsHH) + gauche(Cs(CsCsRR)) + other(R) + group(Cs-(Cds-Cds)CsHH) + gauche(Cs(Cs(CsRR)RRR)) + other(R) + group (Cs-CsHHH) + gauche(Cs(Cs(CsRR)RRR)) + other(R) + group(Cs-(Cds-Cds)HHH) + gauche(Cs(RRRR)) + other(R) + group(Cds-Cds(Cds-Cds)Cs) + gauche(CsOsCdSs) + other(R) + group(Cds-CdsCsH) + gauche(CsOsCdSs) + other(R) + group(Cds-Cds(Cds- Cds)H) + gauche(CsOsCdSs) + other(R) + group(Cds-CdsHH) + gauche(CsOsCdSs) + other(R) + radical(Cds_S) + radical(RCCJ)

C8H12(883)

[CH2]CC[C]=CC(=C)C

108.18

884.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
46.46	103.71	39.20	56.63	82.11	95.02
Thermo group additivity estimation: group(Cs-CsCsHH) + gauche(Cs(CsCsRR)) + other(R) + group(Cs-(Cds-Cds)CsHH) + gauche(Cs(Cs(CsRR)RRR)) + other(R) + group (Cs-CtCsHH) + gauche(Cs(Cs(CsRR)RRR)) + other(R) + group(Cs-(Cds-Cds)HHH) + gauche(Cs(RRRR)) + other(R) + group(Cds-CdsCsCs) + gauche(Cd(Cs(CsRR)Cs)) + other(R) + group(Cds-CdsHH) + gauche(CsOsCdSs) + other(R) + group(Ct-CtCs) + other(R) + group(Ct-CtH) + other(R)

C8H12(884)

C#CCCCC(=C)C

108.18

885.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
116.38	112.01	39.93	56.90	81.82	96.48
Thermo group additivity estimation: group(Cs-CsCsCsH) + gauche(Cs(Cs(CsRR)CsCsR)) + other(R) + group(Cs-CsCsHH) + gauche(Cs(Cs(CsCsR)Cs(CsRR)RR)) + other(R) + group(Cs-CsCsHH) + gauche(Cs(Cs(CsRR)CsRR)) + other(R) + group(Cs-CtCsHH) + gauche(Cs(Cs(CsRR)RRR)) + other(R) + group(Cs-CsHHH) + gauche(Cs(Cs(CsCsR)RRR)) + other(R) + group(Cs- CsHHH) + gauche(Cs(Cs(CsCsR)RRR)) + other(R) + group(Ct-CtCs) + other(R) + group (Ct-CtH) + other(R) + radical(Isobutyl) + radical(Isobutyl)

C8H12(885)

C#CCCCC([CH2])[CH2]

108.18

886.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
115.17	115.80	38.90	55.39	80.89	94.62
Thermo group additivity estimation: group(Cs-CsCsHH) + gauche(Cs(Cs(CsRR)Cs(CsRR)RR)) + other(R) + group(Cs-CsCsHH) + gauche(Cs(Cs(CsRR)Cs(CsRR)RR)) + other(R) + group(Cs-CsCsHH) + gauche(Cs(Cs(CsRR)CsRR)) + other(R) + group(Cs-CsCsHH) + gauche(Cs(Cs(CsRR)CsRR)) + other(R) + group(Cs-CtCsHH) + gauche(Cs(Cs(CsRR)RRR)) + other(R) + group(Cs-CsHHH) + gauche(Cs(Cs(CsRR)RRR)) + other(R) + group(Ct- CtCs) + other(R) + group(Ct-CtH) + other(R) + radical(RCCJC) + radical(RCCJ)

C8H12(886)

C#CCCCC[CH][CH2]

108.18

887.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
115.36	112.94	38.99	56.71	82.12	93.63
Thermo group additivity estimation: group(Cs-CsCsHH) + gauche(Cs(CsCsRR)) + other(R) + group(Cs-(Cds-Cds)CsHH) + gauche(Cs(Cs(CsRR)RRR)) + other(R) + group(Cs-(Cds-Cds)(Cds-Cds)HH) + gauche(Cs(RRRR)) + other(R) + group(Cs-CsHHH) + gauche(Cs(Cs(CsRR)RRR)) + other(R) + group(Cds-CdsCsCs) + gauche(Cd(Cs(CsRR)Cs)) + other(R) + group(Cds-CdsCsH) + gauche(CsOsCdSs) + other(R) + group(Cds-CdsHH) + gauche(CsOsCdSs) + other(R) + group(Cds-CdsHH) + gauche(CsOsCdSs) + other(R) + radical(RCCJ) + radical(Cds_P)

C8H12(887)

[CH]=C(CC=C)CC[CH2]

108.18

888.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
113.74	114.39	37.89	55.32	81.27	93.08
Thermo group additivity estimation: group(Cs-CsCsHH) + gauche(Cs(CsCsRR)) + other(R) + group(Cs-(Cds-Cds)CsHH) + gauche(Cs(Cs(CsRR)RRR)) + other(R) + group(Cs-(Cds-Cds)(Cds-Cds)HH) + gauche(Cs(RRRR)) + other(R) + group(Cs-CsHHH) + gauche(Cs(Cs(CsRR)RRR)) + other(R) + group(Cds-CdsCsH) + gauche(CsOsCdSs) + other(R) + group(Cds-CdsCsH) + gauche(CsOsCdSs) + other(R) + group(Cds-CdsCsH) + gauche(CsOsCdSs) + other(R) + group(Cds-CdsHH) + gauche(CsOsCdSs) + other(R) + radical(Cds_S) + radical(RCCJ)

C8H12(888)

[CH2]CC[C]=CCC=C

108.18

889.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
178.64	124.61	38.21	54.49	80.06	92.85
Thermo group additivity estimation: group(Cs-CsCsHH) + gauche(Cs(CsCsRR)) + other(R) + group(Cs-CsCsHH) + gauche(Cs(CsCsRR)) + other(R) + group(Cs-(Cds- Cds)CsHH) + gauche(Cs(Cs(CsRR)RRR)) + other(R) + group(Cs-(Cds-Cds)CsHH) + gauche(Cs(Cs(CsRR)RRR)) + other(R) + group(Cs-CsHHH) + gauche(Cs(Cs(CsRR)RRR)) + other(R) + group(Cs-CsHHH) + gauche(Cs(Cs(CsRR)RRR)) + other(R) + group(Cds- CdsCsH) + gauche(CsOsCdSs) + other(R) + group(Cds-CdsCsH) + gauche(CsOsCdSs) + other(R) + radical(RCCJ) + radical(Cds_S) + radical(RCCJC) + radical(RCCJ)

C8H12(889)

[CH2][CH]CC=[C]CC[CH2]

108.18

890.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
180.26	123.16	39.24	55.91	80.88	93.38
Thermo group additivity estimation: group(Cs-CsCsHH) + gauche(Cs(CsCsRR)) + other(R) + group(Cs-CsCsHH) + gauche(Cs(CsCsRR)) + other(R) + group(Cs-(Cds- Cds)CsHH) + gauche(Cs(Cs(CsRR)RRR)) + other(R) + group(Cs-(Cds-Cds)CsHH) + gauche(Cs(Cs(CsRR)RRR)) + other(R) + group(Cs-CsHHH) + gauche(Cs(Cs(CsRR)RRR)) + other(R) + group(Cs-CsHHH) + gauche(Cs(Cs(CsRR)RRR)) + other(R) + group(Cds- CdsCsCs) + gauche(Cd(Cs(CsRR)Cs(CsRR))) + other(R) + group(Cds-CdsHH) + gauche(CsOsCdSs) + other(R) + radical(Cds_P) + radical(RCCJ) + radical(RCCJ) + radical(RCCJC)

C8H12(890)

[CH]=C(C[CH][CH2])CC[CH2]

108.18

891.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
179.30	120.81	39.20	56.05	80.98	94.69
Thermo group additivity estimation: group(Cs-(Cds-Cds)CsCsH) + gauche(Cs(CsCsRR)) + other(R) + group(Cs-CsCsHH) + gauche(Cs(CsCsRR)) + other(R) + group(Cs-(Cds-Cds)CsHH) + gauche(Cs(Cs(CsRR)RRR)) + other(R) + group(Cs-CsHHH) + gauche(Cs(Cs(CsRR)RRR)) + other(R) + group(Cs-CsHHH) + gauche(Cs(Cs(CsRR)RRR)) + other(R) + group(Cs-CsHHH) + gauche(Cs(Cs(CsRR)RRR)) + other(R) + group(Cds- CdsCsH) + gauche(CsOsCdSs) + other(R) + group(Cds-CdsCsH) + gauche(CsOsCdSs) + other(R) + radical(Cds_S) + radical(Isobutyl) + radical(RCCJ) + radical(Isobutyl)

C8H12(891)

[CH2]CC[C]=CC([CH2])[CH2]

108.18

892.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
181.92	119.36	40.28	57.43	81.84	95.23
Thermo group additivity estimation: group(Cs-(Cds-Cds)CsCsH) + gauche(Cs(CsCsRR)) + other(R) + group(Cs-CsCsHH) + gauche(Cs(CsCsRR)) + other(R) + group(Cs-(Cds-Cds)CsHH) + gauche(Cs(Cs(CsRR)RRR)) + other(R) + group(Cs-CsHHH) + gauche(Cs(Cs(CsRR)RRR)) + other(R) + group(Cs-CsHHH) + gauche(Cs(Cs(CsRR)RRR)) + other(R) + group(Cs-CsHHH) + gauche(Cs(Cs(CsRR)RRR)) + other(R) + group(Cds- CdsCsCs) + gauche(Cd(Cs(CsCsR)Cs(CsRR))) + other(R) + group(Cds-CdsHH) + gauche(CsOsCdSs) + other(R) + radical(RCCJ) + radical(Isobutyl) + radical(Cds_P) + radical(Isobutyl)

C8H12(892)

[CH]=C(CC[CH2])C([CH2])[CH2]

108.18

893.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
49.98	105.57	38.63	56.23	82.12	94.93
Thermo group additivity estimation: group(Cs-CsCsHH) + gauche(Cs(Cs(CsRR)CsRR)) + other(R) + group(Cs-CsCsHH) + gauche(Cs(Cs(CsRR)CsRR)) + other(R) + group(Cs -(Cds-Cds)CsHH) + gauche(Cs(Cs(CsRR)RRR)) + other(R) + group(Cs-CtCsHH) + gauche(Cs(Cs(CsRR)RRR)) + other(R) + group(Cds-CdsCsH) + gauche(CsOsCdSs) + other(R) + group(Cds-CdsHH) + gauche(CsOsCdSs) + other(R) + group(Ct-CtCs) + other(R) + group(Ct-CtH) + other(R)

C8H12(893)

C#CCCCCC=C

108.18

894.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
106.88	107.38	38.17	54.46	78.08	90.22
Thermo group additivity estimation: group(Cs-CsCsHH) + gauche(Cs(Cs(CsRR)CsRR)) + other(R) + group(Cs-CsCsHH) + gauche(Cs(Cs(CsRR)CsRR)) + other(R) + group(Cs -(Cds-Cds)CsHH) + gauche(Cs(Cs(CsRR)RRR)) + other(R) + group(Cs-CtCsHH) + gauche(Cs(Cs(CsRR)RRR)) + other(R) + group(Cds-CdsCsH) + gauche(CsOsCdSs) + other(R) + group(Cds-CdsHH) + gauche(CsOsCdSs) + other(R) + group(Ct-CtCs) + other(R) + group(Ct-CtH) + other(R) + radical(Cds_S)

C8H11(894)

C#CCCCC[C]=C

107.17

895.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
82.56	101.95	38.63	55.80	79.55	91.58
Thermo group additivity estimation: group(Cs-CsCsHH) + gauche(Cs(CsCsRR)) + other(R) + group(Cs-(Cds-Cds)CsHH) + gauche(Cs(Cs(CsRR)RRR)) + other(R) + group (Cs-CtCsHH) + gauche(Cs(Cs(CsRR)RRR)) + other(R) + group(Cs-(Cds-Cds)HHH) + gauche(Cs(RRRR)) + other(R) + group(Cds-CdsCsCs) + gauche(Cd(Cs(CsRR)Cs)) + other(R) + group(Cds-CdsHH) + gauche(CsOsCdSs) + other(R) + group(Ct-CtCs) + other(R) + group(Ct-CtH) + other(R) + radical(Allyl_P)

C8H11(895)

C#CCCCC([CH2])=C

107.17

896.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
142.41	106.51	39.37	56.51	79.63	90.26
Thermo group additivity estimation: group(Cs-CsCsHH) + gauche(Cs(CsCsRR)) + other(R) + group(Cs-(Cds-Cds)CsHH) + gauche(Cs(Cs(CsRR)RRR)) + other(R) + group (Cs-CsHHH) + gauche(Cs(Cs(CsRR)RRR)) + other(R) + group(Cs-(Cds-Cds)HHH) + gauche(Cs(RRRR)) + other(R) + group(Cds-Cds(Cds-Cds)Cs) + gauche(CsOsCdSs) + other(R) + group(Cds-CdsCsH) + gauche(CsOsCdSs) + other(R) + group(Cds-Cds(Cds- Cds)H) + gauche(CsOsCdSs) + other(R) + group(Cds-CdsHH) + gauche(CsOsCdSs) + other(R) + radical(Allyl_P) + radical(Cds_S) + radical(RCCJ)

C8H11(896)

[CH2]CC[C]=CC([CH2])=C

107.17

897.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
144.38	104.75	40.37	58.00	80.27	90.87
Thermo group additivity estimation: group(Cs-CsCsHH) + gauche(Cs(CsCsRR)) + other(R) + group(Cs-(Cds-Cds)CsHH) + gauche(Cs(Cs(CsRR)RRR)) + other(R) + group (Cs-CsHHH) + gauche(Cs(Cs(CsRR)RRR)) + other(R) + group(Cs-(Cds-Cds)HHH) + gauche(Cs(RRRR)) + other(R) + group(Cds-Cds(Cds-Cds)Cs) + gauche(CsOsCdSs) + other(R) + group(Cds-Cds(Cds-Cds)Cs) + gauche(CsOsCdSs) + other(R) + group(Cds- CdsHH) + gauche(CsOsCdSs) + other(R) + group(Cds-CdsHH) + gauche(CsOsCdSs) + other(R) + radical(RCCJ) + radical(Cds_P) + radical(Allyl_P)

C8H11(897)

[CH]=C(CC[CH2])C([CH2])=C

107.17

898.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
170.64	116.20	37.42	53.57	77.21	88.35
Thermo group additivity estimation: group(Cs-CsCsHH) + gauche(Cs(CsCsRR)) + other(R) + group(Cs-(Cds-Cds)CsHH) + gauche(Cs(Cs(CsRR)RRR)) + other(R) + group(Cs-(Cds-Cds)(Cds-Cds)HH) + gauche(Cs(RRRR)) + other(R) + group(Cs-CsHHH) + gauche(Cs(Cs(CsRR)RRR)) + other(R) + group(Cds-CdsCsH) + gauche(CsOsCdSs) + other(R) + group(Cds-CdsCsH) + gauche(CsOsCdSs) + other(R) + group(Cds-CdsCsH) + gauche(CsOsCdSs) + other(R) + group(Cds-CdsHH) + gauche(CsOsCdSs) + other(R) + radical(Cds_S) + radical(RCCJ) + radical(Cds_S)

C8H11(898)

[CH2]CC[C]=CC[C]=C

107.17

899.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
172.26	114.75	38.51	54.95	78.07	88.90
Thermo group additivity estimation: group(Cs-CsCsHH) + gauche(Cs(CsCsRR)) + other(R) + group(Cs-(Cds-Cds)CsHH) + gauche(Cs(Cs(CsRR)RRR)) + other(R) + group(Cs-(Cds-Cds)(Cds-Cds)HH) + gauche(Cs(RRRR)) + other(R) + group(Cs-CsHHH) + gauche(Cs(Cs(CsRR)RRR)) + other(R) + group(Cds-CdsCsCs) + gauche(Cd(Cs(CsRR)Cs)) + other(R) + group(Cds-CdsCsH) + gauche(CsOsCdSs) + other(R) + group(Cds-CdsHH) + gauche(CsOsCdSs) + other(R) + group(Cds-CdsHH) + gauche(CsOsCdSs) + other(R) + radical(Cds_S) + radical(Cds_P) + radical(RCCJ)

C8H11(899)

[CH]=C(C[C]=C)CC[CH2]

107.17

900.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
135.05	105.89	39.20	56.63	82.12	95.02
Thermo group additivity estimation: group(Cs-CsCsHH) + gauche(Cs(CsCsRR)) + other(R) + group(Cs-(Cds-Cds)CsHH) + gauche(Cs(Cs(CsRR)RRR)) + other(R) + group (Cs-CtCsHH) + gauche(Cs(Cs(CsRR)RRR)) + other(R) + group(Cs-(Cds-Cds)HHH) + gauche(Cs(RRRR)) + other(R) + group(Cds-CdsCsCs) + gauche(Cd(Cs(CsRR)Cs)) + other(R) + group(Cds-CdsHH) + gauche(CsOsCdSs) + other(R) + group(Ct-CtCs) + other(R) + group(Ct-CtH) + other(R) + radical(AllylJ2_triplet)

C8H10(900)

[CH]=C([CH2])CCCC#C

106.17

901.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
140.03	104.79	37.36	53.09	75.24	86.49
Thermo group additivity estimation: group(Cs-CsCsHH) + gauche(Cs(CsCsRR)) + other(R) + group(Cs-(Cds-Cds)CsHH) + gauche(Cs(Cs(CsRR)RRR)) + other(R) + group (Cs-CtCsHH) + gauche(Cs(Cs(CsRR)RRR)) + other(R) + group(Cs-(Cds-Cds)HHH) + gauche(Cs(RRRR)) + other(R) + group(Cds-CdsCsH) + gauche(CsOsCdSs) + other(R) + group(Cds-CdsCsH) + gauche(CsOsCdSs) + other(R) + group(Ct-CtCs) + other(R) + group(Ct-CtH) + other(R) + radical(Cds_S) + radical(Allyl_P)

C8H10(901)

C#CCCCC=[C][CH2]

106.17

902.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
155.79	107.52	37.70	53.36	74.84	85.10
Thermo group additivity estimation: group(Cs-CsCsHH) + gauche(Cs(CsCsRR)) + other(R) + group(Cs-(Cds-Cds)CsHH) + gauche(Cs(Cs(CsRR)RRR)) + other(R) + group(Cs-(Cds-Cds)CtHH) + gauche(Cs(RRRR)) + other(R) + group(Cs-CsHHH) + gauche(Cs(Cs(CsRR)RRR)) + other(R) + group(Cds-CdsCsCs) + gauche(Cd(Cs(CsRR)Cs)) + other(R) + group(Cds-CdsHH) + gauche(CsOsCdSs) + other(R) + group(Ct-CtCs) + other(R) + group(Ct-CtH) + other(R) + radical(Cds_P) + radical(RCCJ)

C8H10(902)

[CH]=C(CC#C)CC[CH2]

106.17

903.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
154.17	108.97	36.62	51.99	73.97	84.55
Thermo group additivity estimation: group(Cs-CsCsHH) + gauche(Cs(CsCsRR)) + other(R) + group(Cs-(Cds-Cds)CsHH) + gauche(Cs(Cs(CsRR)RRR)) + other(R) + group(Cs-(Cds-Cds)CtHH) + gauche(Cs(RRRR)) + other(R) + group(Cs-CsHHH) + gauche(Cs(Cs(CsRR)RRR)) + other(R) + group(Cds-CdsCsH) + gauche(CsOsCdSs) + other(R) + group(Cds-CdsCsH) + gauche(CsOsCdSs) + other(R) + group(Ct-CtCs) + other(R) + group(Ct-CtH) + other(R) + radical(RCCJ) + radical(Cds_S)

C8H10(903)

C#CCC=[C]CC[CH2]

106.17

904.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
191.34	110.67	36.82	52.68	75.23	86.18
Thermo group additivity estimation: group(Cs-CsCsHH) + gauche(Cs(CsCsRR)) + other(R) + group(Cs-(Cds-Cds)CsHH) + gauche(Cs(Cs(CsRR)RRR)) + other(R) + group (Cs-CsHHH) + gauche(Cs(Cs(CsRR)RRR)) + other(R) + group(Cs-(Cds-Cds)HHH) + gauche(Cs(RRRR)) + other(R) + group(Cds-CdsCsH) + gauche(CsOsCdSs) + other(R) + group(Cds-CdsCsH) + gauche(CsOsCdSs) + other(R) + group(Cds-Cds(Cds-Cds)H) + gauche(CsOsCdSs) + other(R) + group(Cds-Cds(Cds-Cds)H) + gauche(CsOsCdSs) + other(R) + radical(Cds_S) + radical(C=CC=CCJ) + radical(RCCJ) + radical(Cds_S)

C8H10(904)

[CH2][C]=CC=[C]CC[CH2]

106.17

905.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
185.36	109.65	40.35	57.90	82.83	95.35
Thermo group additivity estimation: group(Cs-CsCsHH) + gauche(Cs(CsCsRR)) + other(R) + group(Cs-(Cds-Cds)CsHH) + gauche(Cs(Cs(CsRR)RRR)) + other(R) + group (Cs-CsHHH) + gauche(Cs(Cs(CsRR)RRR)) + other(R) + group(Cs-(Cds-Cds)HHH) + gauche(Cs(RRRR)) + other(R) + group(Cds-CdsCsCs) + gauche(Cd(Cs(CsRR)Cs)) + other(R) + group(Cds-Cds(Cds-Cds)H) + gauche(CsOsCdSs) + other(R) + group(Cds- Cds(Cds-Cds)H) + gauche(CsOsCdSs) + other(R) + group(Cds-CdsHH) + gauche(CsOsCdSs) + other(R) + radical(C=CJC=C) + radical(RCCJ) + radical(AllylJ2_triplet)

C8H10(905)

[CH]=C(C=[C][CH2])CC[CH2]

106.17

906.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
194.91	110.44	39.88	57.40	82.07	93.74
Thermo group additivity estimation: group(Cs-CsCsHH) + gauche(Cs(CsCsRR)) + other(R) + group(Cs-(Cds-Cds)CsHH) + gauche(Cs(Cs(CsRR)RRR)) + other(R) + group (Cs-CsHHH) + gauche(Cs(Cs(CsRR)RRR)) + other(R) + group(Cs-(Cds-Cds)HHH) + gauche(Cs(RRRR)) + other(R) + group(Cds-Cds(Cds-Cds)Cs) + gauche(CsOsCdSs) + other(R) + group(Cds-CdsCsH) + gauche(CsOsCdSs) + other(R) + group(Cds-Cds(Cds- Cds)H) + gauche(CsOsCdSs) + other(R) + group(Cds-CdsHH) + gauche(CsOsCdSs) + other(R) + radical(Cds_S) + radical(AllylJ2_triplet) + radical(RCCJ)

C8H10(906)

[CH]=C([CH2])C=[C]CC[CH2]

106.17

907.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
196.88	108.68	40.97	58.78	82.93	94.29
Thermo group additivity estimation: group(Cs-CsCsHH) + gauche(Cs(CsCsRR)) + other(R) + group(Cs-(Cds-Cds)CsHH) + gauche(Cs(Cs(CsRR)RRR)) + other(R) + group (Cs-CsHHH) + gauche(Cs(Cs(CsRR)RRR)) + other(R) + group(Cs-(Cds-Cds)HHH) + gauche(Cs(RRRR)) + other(R) + group(Cds-Cds(Cds-Cds)Cs) + gauche(CsOsCdSs) + other(R) + group(Cds-Cds(Cds-Cds)Cs) + gauche(CsOsCdSs) + other(R) + group(Cds- CdsHH) + gauche(CsOsCdSs) + other(R) + group(Cds-CdsHH) + gauche(CsOsCdSs) + other(R) + radical(Cds_P) + radical(AllylJ2_triplet) + radical(RCCJ)

C8H10(907)

[CH]=C([CH2])C(=[CH])CC[CH2]

106.17

908.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
89.64	100.16	37.52	52.97	74.90	87.24
Thermo group additivity estimation: group(Cs-CsCsHH) + gauche(Cs(Cs(CsRR)CsRR)) + other(R) + group(Cs-CsCsHH) + gauche(Cs(Cs(CsRR)CsRR)) + other(R) + group(Cs- CtCsHH) + gauche(Cs(Cs(CsRR)RRR)) + other(R) + group(Cs-CtCsHH) + gauche(Cs(Cs(CsRR)RRR)) + other(R) + group(Ct-CtCs) + other(R) + group(Ct-CtCs) + other(R) + group(Ct-CtH) + other(R) + group(Ct-CtH) + other(R)

C8H10(908)

C#CCCCCC#C

106.17

909.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
165.97	108.77	37.98	53.16	74.53	85.74
Thermo group additivity estimation: group(Cs-CsCsHH) + gauche(Cs(Cs(CsRR)CsRR)) + other(R) + group(Cs-CsCsHH) + gauche(Cs(Cs(CsRR)CsRR)) + other(R) + group(Cs -(Cds-Cds)CsHH) + gauche(Cs(Cs(CsRR)RRR)) + other(R) + group(Cs-CtCsHH) + gauche(Cs(Cs(CsRR)RRR)) + other(R) + group(Cds-CdsCsH) + gauche(CsOsCdSs) + other(R) + group(Cds-CdsHH) + gauche(CsOsCdSs) + other(R) + group(Ct-CtCs) + other(R) + group(Ct-CtH) + other(R) + radical(Cds_P) + radical(Cds_S)

C8H10(909)

[CH]=[C]CCCCC#C

106.17

910.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
150.58	105.25	38.75	54.94	76.01	85.69
Thermo group additivity estimation: group(Cs-CsCsHH) + gauche(Cs(CsCsRR)) + other(R) + group(Cs-(Cds-Cds)CsHH) + gauche(Cs(Cs(CsRR)RRR)) + other(R) + group (Cs-CsHHH) + gauche(Cs(Cs(CsRR)RRR)) + other(R) + group(Cds-Cds(Cds-Cds)Cs) + gauche(CsOsCdSs) + other(R) + group(Cds-Cds(Cds-Cds)H) + gauche(CsOsCdSs) + other(R) + group(Cds-CdsHH) + gauche(CsOsCdSs) + other(R) + group(Cds-CdsHH) + gauche(CsOsCdSs) + other(R) + group(Cdd-CdsCds) + other(R) + radical(RCCJ) + radical(Cds_P)

C8H10(910)

[CH]=C(C=C=C)CC[CH2]

106.17

911.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
148.61	107.01	37.66	53.56	75.15	85.13
Thermo group additivity estimation: group(Cs-CsCsHH) + gauche(Cs(CsCsRR)) + other(R) + group(Cs-(Cds-Cds)CsHH) + gauche(Cs(Cs(CsRR)RRR)) + other(R) + group (Cs-CsHHH) + gauche(Cs(Cs(CsRR)RRR)) + other(R) + group(Cds-CdsCsH) + gauche(CsOsCdSs) + other(R) + group(Cds-Cds(Cds-Cds)H) + gauche(CsOsCdSs) + other(R) + group(Cds-Cds(Cds-Cds)H) + gauche(CsOsCdSs) + other(R) + group(Cds- CdsHH) + gauche(CsOsCdSs) + other(R) + group(Cdd-CdsCds) + other(R) + radical(Cds_S) + radical(RCCJ)

C8H10(911)

[CH2]CC[C]=CC=C=C

106.17

912.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
229.74	117.59	37.25	52.27	73.64	83.89
Thermo group additivity estimation: group(Cs-CsCsHH) + gauche(Cs(CsCsRR)) + other(R) + group(Cs-(Cds-Cds)CsHH) + gauche(Cs(Cs(CsRR)RRR)) + other(R) + group(Cs-(Cds-Cds)(Cds-Cds)HH) + gauche(Cs(RRRR)) + other(R) + group(Cs-CsHHH) + gauche(Cs(Cs(CsRR)RRR)) + other(R) + group(Cds-CdsCsH) + gauche(CsOsCdSs) + other(R) + group(Cds-CdsCsH) + gauche(CsOsCdSs) + other(R) + group(Cds-CdsCsH) + gauche(CsOsCdSs) + other(R) + group(Cds-CdsHH) + gauche(CsOsCdSs) + other(R) + radical(Cds_P) + radical(Cds_S) + radical(Cds_S) + radical(RCCJ)

C8H10(912)

[CH]=[C]CC=[C]CC[CH2]

106.17

913.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
231.36	116.14	38.31	53.66	74.50	84.43
Thermo group additivity estimation: group(Cs-CsCsHH) + gauche(Cs(CsCsRR)) + other(R) + group(Cs-(Cds-Cds)CsHH) + gauche(Cs(Cs(CsRR)RRR)) + other(R) + group(Cs-(Cds-Cds)(Cds-Cds)HH) + gauche(Cs(RRRR)) + other(R) + group(Cs-CsHHH) + gauche(Cs(Cs(CsRR)RRR)) + other(R) + group(Cds-CdsCsCs) + gauche(Cd(Cs(CsRR)Cs)) + other(R) + group(Cds-CdsCsH) + gauche(CsOsCdSs) + other(R) + group(Cds-CdsHH) + gauche(CsOsCdSs) + other(R) + group(Cds-CdsHH) + gauche(CsOsCdSs) + other(R) + radical(Cds_P) + radical(Cds_P) + radical(Cds_S) + radical(RCCJ)

C8H10(913)

[CH]=[C]CC(=[CH])CC[CH2]

106.17

914.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
89.11	102.15	36.98	52.80	75.20	86.42
Thermo group additivity estimation: group(Cs-CsCsHH) + gauche(Cs(CsCsRR)) + other(R) + group(Cs-(Cds-Cds)CsHH) + gauche(Cs(Cs(CsRR)RRR)) + other(R) + group (Cs-CtCsHH) + gauche(Cs(Cs(CsRR)RRR)) + other(R) + group(Cds-CdsCsH) + gauche(CsOsCdSs) + other(R) + group(Cds-CdsHH) + gauche(CsOsCdSs) + other(R) + group(Cdd-CdsCds) + other(R) + group(Ct-CtCs) + other(R) + group(Ct-CtH) + other(R)

C8H10(914)

C#CCCCC=C=C

106.17

915.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
185.41	124.04	46.58	66.26	92.53	105.63
Thermo group additivity estimation: group(Cs-CsCsHH) + gauche(Cs(CsCsRR)) + other(R) + group(Cs-(Cds-Cds)CsHH) + gauche(Cs(Cs(CsRR)RRR)) + other(R) + group(Cs-(Cds-Cds)(Cds-Cds)HH) + gauche(Cs(RRRR)) + other(R) + group(Cs-CtCsHH) + gauche(Cs(Cs(CsRR)RRR)) + other(R) + group(Cds-CdsCsCs) + gauche(Cd(Cs(CsRR)Cs)) + other(R) + group(Cds-CdsCsH) + gauche(CsOsCdSs) + other(R) + group(Cds-CdsHH) + gauche(CsOsCdSs) + other(R) + group(Cds-CdsHH) + gauche(CsOsCdSs) + other(R) + group(Ct-CtCs) + other(R) + group(Ct-CtH) + other(R) + radical(Cds_P) + radical(Cds_P)

S(915)

[CH]=CCC(=[CH])CCCC#C

132.20

916.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
183.79	125.49	45.50	64.88	91.67	105.09
Thermo group additivity estimation: group(Cs-CsCsHH) + gauche(Cs(CsCsRR)) + other(R) + group(Cs-(Cds-Cds)CsHH) + gauche(Cs(Cs(CsRR)RRR)) + other(R) + group (Cs-CtCsHH) + gauche(Cs(Cs(CsRR)RRR)) + other(R) + group(Cs-(Cds-Cds)(Cds- Cds)HH) + gauche(Cs(RRRR)) + other(R) + group(Cds-CdsCsH) + gauche(CsOsCdSs) + other(R) + group(Cds-CdsCsH) + gauche(CsOsCdSs) + other(R) + group(Cds-CdsCsH) + gauche(CsOsCdSs) + other(R) + group(Cds-CdsHH) + gauche(CsOsCdSs) + other(R) + group(Ct-CtCs) + other(R) + group(Ct-CtH) + other(R) + radical(Cds_P) + radical(Cds_S)

S(916)

[CH]=CC[C]=CCCCC#C

132.20

917.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
169.70	119.97	46.67	66.73	92.83	105.04
Thermo group additivity estimation: group(Cs-CsCsHH) + gauche(Cs(CsCsRR)) + other(R) + group(Cs-(Cds-Cds)CsHH) + gauche(Cs(Cs(CsRR)RRR)) + other(R) + group(Cs-(Cds-Cds)CtHH) + gauche(Cs(RRRR)) + other(R) + group(Cs-CsHHH) + gauche(Cs(Cs(CsRR)RRR)) + other(R) + group(Cds-Cds(Cds-Cds)Cs) + gauche(CsOsCdSs) + other(R) + group(Cds-CdsCsH) + gauche(CsOsCdSs) + other(R) + group(Cds-Cds(Cds-Cds)H) + gauche(CsOsCdSs) + other(R) + group(Cds-CdsHH) + gauche(CsOsCdSs) + other(R) + group(Ct-CtCs) + other(R) + group(Ct-CtH) + other(R) + radical(Cds_P) + radical(RCCJ)

S(917)

[CH]=C(C=CCC#C)CC[CH2]

132.20

918.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
167.73	121.73	45.59	65.36	91.96	104.49
Thermo group additivity estimation: group(Cs-CsCsHH) + gauche(Cs(CsCsRR)) + other(R) + group(Cs-(Cds-Cds)CsHH) + gauche(Cs(Cs(CsRR)RRR)) + other(R) + group(Cs-(Cds-Cds)CtHH) + gauche(Cs(RRRR)) + other(R) + group(Cs-CsHHH) + gauche(Cs(Cs(CsRR)RRR)) + other(R) + group(Cds-CdsCsH) + gauche(CsOsCdSs) + other(R) + group(Cds-CdsCsH) + gauche(CsOsCdSs) + other(R) + group(Cds-Cds(Cds- Cds)H) + gauche(CsOsCdSs) + other(R) + group(Cds-Cds(Cds-Cds)H) + gauche(CsOsCdSs) + other(R) + group(Ct-CtCs) + other(R) + group(Ct-CtH) + other(R) + radical(Cds_S) + radical(RCCJ)

S(918)

C#CCC=CC=[C]CC[CH2]

132.20

919.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
243.30	130.35	46.18	65.65	91.62	103.81
Thermo group additivity estimation: group(Cs-CsCsHH) + gauche(Cs(CsCsRR)) + other(R) + group(Cs-(Cds-Cds)CsHH) + gauche(Cs(Cs(CsRR)RRR)) + other(R) + group(Cs-(Cds-Cds)(Cds-Cds)HH) + gauche(Cs(RRRR)) + other(R) + group(Cs-CsHHH) + gauche(Cs(Cs(CsRR)RRR)) + other(R) + group(Cds-CdsCsH) + gauche(CsOsCdSs) + other(R) + group(Cds-CdsCsH) + gauche(CsOsCdSs) + other(R) + group(Cds-CdsCsH) + gauche(CsOsCdSs) + other(R) + group(Cds-Cds(Cds-Cds)H) + gauche(CsOsCdSs) + other(R) + group(Cds-Cds(Cds-Cds)H) + gauche(CsOsCdSs) + other(R) + group(Cds- CdsHH) + gauche(CsOsCdSs) + other(R) + radical(Cds_P) + radical(Cds_S) + radical(Cds_S) + radical(RCCJ)

S(919)

[CH]=CC[C]=CC=[C]CC[CH2]

132.20

920.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
245.27	128.59	47.26	67.03	92.48	104.35
Thermo group additivity estimation: group(Cs-CsCsHH) + gauche(Cs(CsCsRR)) + other(R) + group(Cs-(Cds-Cds)CsHH) + gauche(Cs(Cs(CsRR)RRR)) + other(R) + group(Cs-(Cds-Cds)(Cds-Cds)HH) + gauche(Cs(RRRR)) + other(R) + group(Cs-CsHHH) + gauche(Cs(Cs(CsRR)RRR)) + other(R) + group(Cds-Cds(Cds-Cds)Cs) + gauche(CsOsCdSs) + other(R) + group(Cds-CdsCsH) + gauche(CsOsCdSs) + other(R) + group(Cds-CdsCsH) + gauche(CsOsCdSs) + other(R) + group(Cds-Cds(Cds-Cds)H) + gauche(CsOsCdSs) + other(R) + group(Cds-CdsHH) + gauche(CsOsCdSs) + other(R) + group(Cds-CdsHH) + gauche(CsOsCdSs) + other(R) + radical(RCCJ) + radical(Cds_S) + radical(Cds_P) + radical(Cds_P)

S(920)

[CH]=CC[C]=CC(=[CH])CC[CH2]

132.20

921.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
245.27	128.59	47.26	67.03	92.48	104.35
Thermo group additivity estimation: group(Cs-CsCsHH) + gauche(Cs(CsCsRR)) + other(R) + group(Cs-(Cds-Cds)CsHH) + gauche(Cs(Cs(CsRR)RRR)) + other(R) + group(Cs-(Cds-Cds)(Cds-Cds)HH) + gauche(Cs(RRRR)) + other(R) + group(Cs-CsHHH) + gauche(Cs(Cs(CsRR)RRR)) + other(R) + group(Cds-Cds(Cds-Cds)Cs) + gauche(CsOsCdSs) + other(R) + group(Cds-CdsCsH) + gauche(CsOsCdSs) + other(R) + group(Cds-CdsCsH) + gauche(CsOsCdSs) + other(R) + group(Cds-Cds(Cds-Cds)H) + gauche(CsOsCdSs) + other(R) + group(Cds-CdsHH) + gauche(CsOsCdSs) + other(R) + group(Cds-CdsHH) + gauche(CsOsCdSs) + other(R) + radical(RCCJ) + radical(Cds_P) + radical(Cds_P) + radical(Cds_S)

S(921)

[CH]=CCC(=[CH])C=[C]CC[CH2]

132.20

922.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
247.24	126.83	48.34	68.41	93.35	104.90
Thermo group additivity estimation: group(Cs-CsCsHH) + gauche(Cs(CsCsRR)) + other(R) + group(Cs-(Cds-Cds)CsHH) + gauche(Cs(Cs(CsRR)RRR)) + other(R) + group(Cs-(Cds-Cds)(Cds-Cds)HH) + gauche(Cs(RRRR)) + other(R) + group(Cs-CsHHH) + gauche(Cs(Cs(CsRR)RRR)) + other(R) + group(Cds-Cds(Cds-Cds)Cs) + gauche(CsOsCdSs) + other(R) + group(Cds-Cds(Cds-Cds)Cs) + gauche(CsOsCdSs) + other(R) + group(Cds-CdsCsH) + gauche(CsOsCdSs) + other(R) + group(Cds-CdsHH) + gauche(CsOsCdSs) + other(R) + group(Cds-CdsHH) + gauche(CsOsCdSs) + other(R) + group(Cds-CdsHH) + gauche(CsOsCdSs) + other(R) + radical(Cds_P) + radical(RCCJ) + radical(Cds_P) + radical(Cds_P)

S(922)

[CH]=CCC(=[CH])C(=[CH])CC[CH2]

132.20

923.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
108.23	116.87	44.90	64.59	92.01	105.77
Thermo group additivity estimation: group(Cs-CsCsHH) + gauche(Cs(CsCsRR)) + other(R) + group(Cs-(Cds-Cds)CsHH) + gauche(Cs(Cs(CsRR)RRR)) + other(R) + group (Cs-CtCsHH) + gauche(Cs(Cs(CsRR)RRR)) + other(R) + group(Cs-(Cds-Cds)CtHH) + gauche(Cs(RRRR)) + other(R) + group(Cds-CdsCsH) + gauche(CsOsCdSs) + other(R) + group(Cds-CdsCsH) + gauche(CsOsCdSs) + other(R) + group(Ct-CtCs) + other(R) + group(Ct-CtCs) + other(R) + group(Ct-CtH) + other(R) + group(Ct-CtH) + other(R)

S(923)

C#CCC=CCCCC#C

132.20

924.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
144.86	127.73	48.75	70.02	99.59	114.46
Thermo group additivity estimation: group(Cs-CsCsHH) + gauche(Cs(CsCsRR)) + other(R) + group(Cs-CsCsHH) + gauche(Cs(CsCsRR)) + other(R) + group(Cs-(Cds- Cds)CsHH) + gauche(Cs(Cs(CsRR)RRR)) + other(R) + group(Cs-(Cds-Cds)CsHH) + gauche(Cs(Cs(CsRR)RRR)) + other(R) + group(Cs-CtCsHH) + gauche(Cs(Cs(CsRR)RRR)) + other(R) + group(Cs-CsHHH) + gauche(Cs(Cs(CsRR)RRR)) + other(R) + group(Cds- CdsCsCs) + gauche(Cd(Cs(CsRR)Cs(CsRR))) + other(R) + group(Cds-CdsHH) + gauche(CsOsCdSs) + other(R) + group(Ct-CtCs) + other(R) + group(Ct-CtH) + other(R) + radical(RCCJ) + radical(Cds_P)

S(924)

[CH]=C(CC[CH2])CCCC#C

134.22

925.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
143.24	129.18	47.68	68.64	98.72	113.93
Thermo group additivity estimation: group(Cs-CsCsHH) + gauche(Cs(CsCsRR)) + other(R) + group(Cs-CsCsHH) + gauche(Cs(CsCsRR)) + other(R) + group(Cs-(Cds- Cds)CsHH) + gauche(Cs(Cs(CsRR)RRR)) + other(R) + group(Cs-(Cds-Cds)CsHH) + gauche(Cs(Cs(CsRR)RRR)) + other(R) + group(Cs-CtCsHH) + gauche(Cs(Cs(CsRR)RRR)) + other(R) + group(Cs-CsHHH) + gauche(Cs(Cs(CsRR)RRR)) + other(R) + group(Cds- CdsCsH) + gauche(CsOsCdSs) + other(R) + group(Cds-CdsCsH) + gauche(CsOsCdSs) + other(R) + group(Ct-CtCs) + other(R) + group(Ct-CtH) + other(R) + radical(RCCJ) + radical(Cds_S)

S(925)

C#CCCCC=[C]CC[CH2]

134.22

926.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
202.75	132.67	48.35	69.41	98.67	112.64
Thermo group additivity estimation: group(Cs-CsCsHH) + gauche(Cs(CsCsRR)) + other(R) + group(Cs-CsCsHH) + gauche(Cs(CsCsRR)) + other(R) + group(Cs-(Cds- Cds)CsHH) + gauche(Cs(Cs(CsRR)RRR)) + other(R) + group(Cs-(Cds-Cds)CsHH) + gauche(Cs(Cs(CsRR)RRR)) + other(R) + group(Cs-CsHHH) + gauche(Cs(Cs(CsRR)RRR)) + other(R) + group(Cs-CsHHH) + gauche(Cs(Cs(CsRR)RRR)) + other(R) + group(Cds- CdsCsH) + gauche(CsOsCdSs) + other(R) + group(Cds-CdsCsH) + gauche(CsOsCdSs) + other(R) + group(Cds-Cds(Cds-Cds)H) + gauche(CsOsCdSs) + other(R) + group(Cds- Cds(Cds-Cds)H) + gauche(CsOsCdSs) + other(R) + radical(Cds_S) + radical(Cds_S) + radical(RCCJ) + radical(RCCJ)

S(926)

[CH2]CC[C]=CC=[C]CC[CH2]

134.22

927.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
204.72	132.29	49.43	70.79	99.54	113.18
Thermo group additivity estimation: group(Cs-CsCsHH) + gauche(Cs(CsCsRR)) + other(R) + group(Cs-CsCsHH) + gauche(Cs(CsCsRR)) + other(R) + group(Cs-(Cds- Cds)CsHH) + gauche(Cs(Cs(CsRR)RRR)) + other(R) + group(Cs-(Cds-Cds)CsHH) + gauche(Cs(Cs(CsRR)RRR)) + other(R) + group(Cs-CsHHH) + gauche(Cs(Cs(CsRR)RRR)) + other(R) + group(Cs-CsHHH) + gauche(Cs(Cs(CsRR)RRR)) + other(R) + group(Cds-Cds (Cds-Cds)Cs) + gauche(CsOsCdSs) + other(R) + group(Cds-CdsCsH) + gauche(CsOsCdSs) + other(R) + group(Cds-Cds(Cds-Cds)H) + gauche(CsOsCdSs) + other(R) + group(Cds-CdsHH) + gauche(CsOsCdSs) + other(R) + radical(RCCJ) + radical(Cds_S) + radical(Cds_P) + radical(RCCJ)

S(927)

[CH]=C(C=[C]CC[CH2])CC[CH2]

134.22

928.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
206.69	129.15	50.51	72.17	100.40	113.73
Thermo group additivity estimation: group(Cs-CsCsHH) + gauche(Cs(CsCsRR)) + other(R) + group(Cs-CsCsHH) + gauche(Cs(CsCsRR)) + other(R) + group(Cs-(Cds- Cds)CsHH) + gauche(Cs(Cs(CsRR)RRR)) + other(R) + group(Cs-(Cds-Cds)CsHH) + gauche(Cs(Cs(CsRR)RRR)) + other(R) + group(Cs-CsHHH) + gauche(Cs(Cs(CsRR)RRR)) + other(R) + group(Cs-CsHHH) + gauche(Cs(Cs(CsRR)RRR)) + other(R) + group(Cds-Cds (Cds-Cds)Cs) + gauche(CsOsCdSs) + other(R) + group(Cds-Cds(Cds-Cds)Cs) + gauche(CsOsCdSs) + other(R) + group(Cds-CdsHH) + gauche(CsOsCdSs) + other(R) + group(Cds-CdsHH) + gauche(CsOsCdSs) + other(R) + radical(RCCJ) + radical(Cds_P) + radical(Cds_P) + radical(RCCJ)

S(928)

[CH]=C(CC[CH2])C(=[CH])CC[CH2]

134.22

929.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
79.78	119.00	48.41	69.52	99.56	115.71
Thermo group additivity estimation: group(Cs-CsCsHH) + gauche(Cs(Cs(CsRR)Cs(CsRR)RR)) + other(R) + group(Cs-CsCsHH) + gauche(Cs(Cs(CsRR)Cs(CsRR)RR)) + other(R) + group(Cs-CsCsHH) + gauche(Cs(Cs(CsRR)CsRR)) + other(R) + group(Cs-CsCsHH) + gauche(Cs(Cs(CsRR)CsRR)) + other(R) + group(Cs-CtCsHH) + gauche(Cs(Cs(CsRR)RRR)) + other(R) + group(Cs-CtCsHH) + gauche(Cs(Cs(CsRR)RRR)) + other(R) + group(Ct- CtCs) + other(R) + group(Ct-CtCs) + other(R) + group(Ct-CtH) + other(R) + group (Ct-CtH) + other(R)

S(929)

C#CCCCCCCC#C

134.22

Reactions (2174)

Reaction Filter:

Reaction List:

Index

Reaction

Family

⇔

1,2_Insertion_carbene

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+7.2	+7.2	+7.2	+7.2

Arrhenius(A=(3.4939e+06,'m^3/(mol*s)'), n=0.189, Ea=(-1.48147,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [carbene;Cs_H] for rate rule [carbene;C_methane] Multiplied by reaction path degeneracy 8""")

H298 (kcal/mol) = -105.13
S298 (cal/mol*K) = -34.59
G298 (kcal/mol) = -94.82

! Template reaction: 1,2_Insertion_carbene ! Flux pairs: CH2(2), ethane(1); C(3), ethane(1); ! Estimated using template [carbene;Cs_H] for rate rule [carbene;C_methane] ! Multiplied by reaction path degeneracy 8 CH2(2)+C(3)=ethane(1) 3.494e+12 0.189 -0.354

⇔

H_Abstraction

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+2.5	+4.4	+5.2	+5.6

Arrhenius(A=(3.62866,'m^3/(mol*s)'), n=1.73, Ea=(25.899,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [Cs_H;CH2_triplet] for rate rule [C_methane;CH2_triplet] Multiplied by reaction path degeneracy 4""")

H298 (kcal/mol) = -5.96
S298 (cal/mol*K) = 1.63
G298 (kcal/mol) = -6.45

! Template reaction: H_Abstraction ! Flux pairs: CH2(7), CH3(4); C(3), CH3(4); ! Estimated using template [Cs_H;CH2_triplet] for rate rule [C_methane;CH2_triplet] ! Multiplied by reaction path degeneracy 4 CH2(7)+C(3)=CH3(4)+CH3(4) 3.629e+06 1.730 6.190

⇔

R_Recombination

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+7.6	+7.6	+7.6	+7.6

Arrhenius(A=(2.28355e+07,'m^3/(mol*s)'), n=0.0622222, Ea=(-1.02276,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [Y_rad;H_rad] Multiplied by reaction path degeneracy 2""")

H298 (kcal/mol) = -101.10
S298 (cal/mol*K) = -29.46
G298 (kcal/mol) = -92.32

! Template reaction: R_Recombination ! Flux pairs: C2H4(9), C2H5(5); H(6), C2H5(5); ! Estimated using an average for rate rule [Y_rad;H_rad] ! Multiplied by reaction path degeneracy 2 C2H4(9)+H(6)=C2H5(5) 2.284e+13 0.062 -0.244

⇔

H_Abstraction

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+4.6	+6.2	+7.0	+7.5

Arrhenius(A=(5700,'cm^3/(mol*s)'), n=3.05, Ea=(13.0666,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Estimated using template [C/H3/Cs;Y_1centerbirad] for rate rule [C/H3/Cs\H3;CH2_triplet] Multiplied by reaction path degeneracy 6""")

H298 (kcal/mol) = -9.67
S298 (cal/mol*K) = 4.53
G298 (kcal/mol) = -11.02

! Template reaction: H_Abstraction ! Flux pairs: CH2(7), CH3(4); ethane(1), C2H5(5); ! Estimated using template [C/H3/Cs;Y_1centerbirad] for rate rule [C/H3/Cs\H3;CH2_triplet] ! Multiplied by reaction path degeneracy 6 CH2(7)+ethane(1)=CH3(4)+C2H5(5) 5.700e+03 3.050 3.123

10.

⇔

R_Recombination

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+7.5	+7.5	+7.5	+7.5

Arrhenius(A=(3.37e+13,'cm^3/(mol*s)','*|/',2), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), comment="""Exact match found for rate rule [C_methyl;C_rad/H2/Cs]""")

H298 (kcal/mol) = -88.82
S298 (cal/mol*K) = -41.74
G298 (kcal/mol) = -76.38

! Template reaction: R_Recombination ! Flux pairs: CH3(4), CCC(10); C2H5(5), CCC(10); ! Exact match found for rate rule [C_methyl;C_rad/H2/Cs] CH3(4)+C2H5(5)=CCC(10) 3.370e+13 0.000 0.000

12.

⇔

R_Recombination

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+7.1	+7.1	+7.1	+7.1

Arrhenius(A=(1.15e+13,'cm^3/(mol*s)','*|/',2), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1200,'K'), comment="""Exact match found for rate rule [C_rad/H2/Cs;C_rad/H2/Cs]""")

H298 (kcal/mol) = -87.45
S298 (cal/mol*K) = -45.82
G298 (kcal/mol) = -73.80

! Template reaction: R_Recombination ! Flux pairs: C2H5(5), CCCC(11); C2H5(5), CCCC(11); ! Exact match found for rate rule [C_rad/H2/Cs;C_rad/H2/Cs] C2H5(5)+C2H5(5)=CCCC(11) 1.150e+13 0.000 0.000

13.

⇔

1,2_Insertion_carbene

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+7.2	+7.1	+7.0	+7.1

Arrhenius(A=(287528,'m^3/(mol*s)'), n=0.444, Ea=(-5.08576,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [carbene;R_H] for rate rule [carbene;H2] Multiplied by reaction path degeneracy 4""")

H298 (kcal/mol) = -120.36
S298 (cal/mol*K) = -31.96
G298 (kcal/mol) = -110.83

! Template reaction: 1,2_Insertion_carbene ! Flux pairs: CH2(2), C(3); H2(12), C(3); ! Estimated using template [carbene;R_H] for rate rule [carbene;H2] ! Multiplied by reaction path degeneracy 4 H2(12)+CH2(2)=C(3) 2.875e+11 0.444 -1.216

16.

⇔

H_Abstraction

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+2.3	+3.7	+4.3	+4.7

Arrhenius(A=(0.680846,'m^3/(mol*s)'), n=1.61, Ea=(18.312,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [X_H;CH2_triplet] for rate rule [H2;CH2_triplet] Multiplied by reaction path degeneracy 2""")

H298 (kcal/mol) = -6.56
S298 (cal/mol*K) = -4.08
G298 (kcal/mol) = -5.35

! Template reaction: H_Abstraction ! Flux pairs: CH2(7), CH3(4); H2(12), H(6); ! Estimated using template [X_H;CH2_triplet] for rate rule [H2;CH2_triplet] ! Multiplied by reaction path degeneracy 2 CH2(7)+H2(12)=CH3(4)+H(6) 6.808e+05 1.610 4.377

21.

⇔

1,2-Birad_to_alkene

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+8.9	+8.9	+8.9	+8.9

Arrhenius(A=(8e+08,'s^-1'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [Y_12_00] Multiplied by reaction path degeneracy 8""")

H298 (kcal/mol) = -65.07
S298 (cal/mol*K) = -9.44
G298 (kcal/mol) = -62.26

! Template reaction: 1,2-Birad_to_alkene ! Flux pairs: C2H4(9), C2H4(8); ! Exact match found for rate rule [Y_12_00] ! Multiplied by reaction path degeneracy 8 C2H4(9)=C2H4(8) 8.000e+08 0.000 0.000

22.

⇔

Disproportionation

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+8.0	+8.0	+8.0	+8.0

Arrhenius(A=(9.03e+13,'cm^3/(mol*s)','*|/',2), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""Exact match found for rate rule [CH2_triplet;Cmethyl_Csrad] Multiplied by reaction path degeneracy 3""")

H298 (kcal/mol) = -74.74
S298 (cal/mol*K) = -7.67
G298 (kcal/mol) = -72.46

! Template reaction: Disproportionation ! Flux pairs: CH2(7), CH3(4); C2H5(5), C2H4(8); ! Exact match found for rate rule [CH2_triplet;Cmethyl_Csrad] ! Multiplied by reaction path degeneracy 3 CH2(7)+C2H5(5)=C2H4(8)+CH3(4) 9.030e+13 0.000 0.000

25.

⇔

Disproportionation

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+7.0	+6.9	+6.9	+6.9

Arrhenius(A=(3.33625e+07,'m^3/(mol*s)'), n=-0.191556, Ea=(-0.00604356,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [Y_rad;Cmethyl_Csrad] Multiplied by reaction path degeneracy 6""")

H298 (kcal/mol) = -65.07
S298 (cal/mol*K) = -9.44
G298 (kcal/mol) = -62.26

! Template reaction: Disproportionation ! Flux pairs: C2H4(9), C2H5(5); C2H5(5), C2H4(8); ! Estimated using an average for rate rule [Y_rad;Cmethyl_Csrad] ! Multiplied by reaction path degeneracy 6 C2H4(9)+C2H5(5)=C2H4(8)+C2H5(5) 3.336e+13 -0.192 -0.001

27.

⇔

R_Addition_MultipleBond

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+1.8	+3.7	+4.6	+5.1

Arrhenius(A=(3980,'cm^3/(mol*s)'), n=2.44, Ea=(22.4681,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [Cds-HH_Cds-HH;CsJ-CsHH] Multiplied by reaction path degeneracy 2""")

H298 (kcal/mol) = -22.38
S298 (cal/mol*K) = -33.63
G298 (kcal/mol) = -12.36

! Template reaction: R_Addition_MultipleBond ! Flux pairs: C2H5(5), C4H9(15); C2H4(8), C4H9(15); ! Exact match found for rate rule [Cds-HH_Cds-HH;CsJ-CsHH] ! Multiplied by reaction path degeneracy 2 C2H4(8)+C2H5(5)=C4H9(15) 3.980e+03 2.440 5.370

30.

⇔

1,4_Linear_birad_scission

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+13.0	+13.0	+13.0	+13.0

Arrhenius(A=(1e+13,'s^-1'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [RJJ] Multiplied by reaction path degeneracy 2""")

H298 (kcal/mol) = -42.69
S298 (cal/mol*K) = 24.18
G298 (kcal/mol) = -49.90

! Template reaction: 1,4_Linear_birad_scission ! Flux pairs: C4H8(16), C2H4(8); C4H8(16), C2H4(8); ! Exact match found for rate rule [RJJ] ! Multiplied by reaction path degeneracy 2 C4H8(16)=C2H4(8)+C2H4(8) 1.000e+13 0.000 0.000

31.

⇔

2+2_cycloaddition_Cd

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	-13.4	-3.8	-0.6	+1.0

Arrhenius(A=(5.536e+11,'cm^3/(mol*s)'), n=0, Ea=(182.924,'kJ/mol'), T0=(1,'K'), Tmin=(723,'K'), Tmax=(786,'K'), comment="""Estimated using template [db;doublebond] for rate rule [db_2H_2H;mb_db_2H_2H] Multiplied by reaction path degeneracy 8""")

H298 (kcal/mol) = -18.56
S298 (cal/mol*K) = -41.58
G298 (kcal/mol) = -6.17

! Template reaction: 2+2_cycloaddition_Cd ! Flux pairs: C2H4(8), C1CCC1(17); C2H4(8), C1CCC1(17); ! Estimated using template [db;doublebond] for rate rule [db_2H_2H;mb_db_2H_2H] ! Multiplied by reaction path degeneracy 8 C2H4(8)+C2H4(8)=C1CCC1(17) 5.536e+11 0.000 43.720

33.

⇔

1,2_Insertion_carbene

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+7.4	+7.2	+7.2	+7.2

Arrhenius(A=(431291,'m^3/(mol*s)'), n=0.444, Ea=(-5.08576,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [carbene;R_H] Multiplied by reaction path degeneracy 6""")

H298 (kcal/mol) = -107.47
S298 (cal/mol*K) = -35.78
G298 (kcal/mol) = -96.81

! Template reaction: 1,2_Insertion_carbene ! Flux pairs: CH2(2), C3H7(14); C2H5(5), C3H7(14); ! Estimated using an average for rate rule [carbene;R_H] ! Multiplied by reaction path degeneracy 6 CH2(2)+C2H5(5)=C3H7(14) 4.313e+11 0.444 -1.216

35.

⇔

R_Recombination

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+7.6	+7.6	+7.6	+7.6

Arrhenius(A=(1.80132e+07,'m^3/(mol*s)'), n=0.104375, Ea=(-0.173244,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [Y_rad;C_methyl] Multiplied by reaction path degeneracy 2""")

H298 (kcal/mol) = -88.82
S298 (cal/mol*K) = -38.99
G298 (kcal/mol) = -77.20

! Template reaction: R_Recombination ! Flux pairs: C2H4(9), C3H7(14); CH3(4), C3H7(14); ! Estimated using an average for rate rule [Y_rad;C_methyl] ! Multiplied by reaction path degeneracy 2 C2H4(9)+CH3(4)=C3H7(14) 1.801e+13 0.104 -0.041

36.

⇔

R_Recombination

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+7.3	+7.3	+7.3	+7.3

Arrhenius(A=(1.14178e+07,'m^3/(mol*s)'), n=0.0622222, Ea=(-1.02276,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [Y_rad;H_rad]""")

H298 (kcal/mol) = -98.45
S298 (cal/mol*K) = -31.93
G298 (kcal/mol) = -88.94

! Template reaction: R_Recombination ! Flux pairs: C3H6(20), C3H7(14); H(6), C3H7(14); ! Estimated using an average for rate rule [Y_rad;H_rad] C3H6(20)+H(6)=C3H7(14) 1.142e+13 0.062 -0.244

37.

⇔

R_Recombination

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+8.3	+8.3	+8.3	+8.3

Arrhenius(A=(2e+14,'cm^3/(mol*s)','+|-',1e+13), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), comment="""Exact match found for rate rule [C_rad/H2/Cs;H_rad] Multiplied by reaction path degeneracy 2""")

H298 (kcal/mol) = -101.10
S298 (cal/mol*K) = -29.46
G298 (kcal/mol) = -92.32

! Template reaction: R_Recombination ! Flux pairs: C3H6(21), C3H7(14); H(6), C3H7(14); ! Exact match found for rate rule [C_rad/H2/Cs;H_rad] ! Multiplied by reaction path degeneracy 2 C3H6(21)+H(6)=C3H7(14) 2.000e+14 0.000 0.000

38.

⇔

H_Abstraction

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+0.1	+3.4	+4.9	+5.9

Arrhenius(A=(1.926e-05,'cm^3/(mol*s)'), n=5.28, Ea=(32.5515,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), comment="""Estimated using an average for rate rule [C/H3/Cs\H3;C_rad/H2/Cs] Multiplied by reaction path degeneracy 6""")

H298 (kcal/mol) = -0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = -0.00

! Template reaction: H_Abstraction ! Flux pairs: ethane(1), C2H5(5); C3H7(14), CCC(10); ! Estimated using an average for rate rule [C/H3/Cs\H3;C_rad/H2/Cs] ! Multiplied by reaction path degeneracy 6 C3H7(14)+ethane(1)=CCC(10)+C2H5(5) 1.926e-05 5.280 7.780

40.

⇔

H_Abstraction

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+1.9	+4.1	+5.2	+6.0

Arrhenius(A=(1.866e-10,'m^3/(mol*s)'), n=4.87, Ea=(14.644,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [C/H3/Cs\H2\Cs;Y_rad_birad_trirad_quadrad] for rate rule [C/H3/Cs\H2\Cs;CH2_triplet] Multiplied by reaction path degeneracy 6""")

H298 (kcal/mol) = -9.67
S298 (cal/mol*K) = 4.53
G298 (kcal/mol) = -11.02

! Template reaction: H_Abstraction ! Flux pairs: CH2(7), CH3(4); CCC(10), C3H7(14); ! Estimated using template [C/H3/Cs\H2\Cs;Y_rad_birad_trirad_quadrad] for rate rule [C/H3/Cs\H2\Cs;CH2_triplet] ! Multiplied by reaction path degeneracy 6 CH2(7)+CCC(10)=C3H7(14)+CH3(4) 1.866e-04 4.870 3.500

41.

⇔

H_Abstraction

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	-0.7	+2.6	+4.0	+4.9

Arrhenius(A=(2.244e-05,'cm^3/(mol*s)'), n=4.99, Ea=(33.472,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), comment="""Exact match found for rate rule [C/H3/Cs;C_methyl] Multiplied by reaction path degeneracy 3""")

H298 (kcal/mol) = -3.71
S298 (cal/mol*K) = 0.14
G298 (kcal/mol) = -3.75

! Template reaction: H_Abstraction ! Flux pairs: CH3(4), C(3); C3H7(14), C3H6(21); ! Exact match found for rate rule [C/H3/Cs;C_methyl] ! Multiplied by reaction path degeneracy 3 C3H7(14)+CH3(4)=C3H6(21)+C(3) 2.244e-05 4.990 8.000

42.

⇔

R_Recombination

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+7.5	+7.5	+7.5	+7.5

Arrhenius(A=(3.37e+13,'cm^3/(mol*s)','*|/',2), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), comment="""Exact match found for rate rule [C_methyl;C_rad/H2/Cs]""")

H298 (kcal/mol) = -88.82
S298 (cal/mol*K) = -41.74
G298 (kcal/mol) = -76.38

! Template reaction: R_Recombination ! Flux pairs: CH3(4), CCCC(11); C3H7(14), CCCC(11); ! Exact match found for rate rule [C_methyl;C_rad/H2/Cs] C3H7(14)+CH3(4)=CCCC(11) 3.370e+13 0.000 0.000

44.

⇔

Disproportionation

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+6.9	+6.8	+6.7	+6.7

Arrhenius(A=(6.9e+13,'cm^3/(mol*s)','*|/',1.1), n=-0.35, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""Exact match found for rate rule [C_rad/H2/Cs;Cmethyl_Csrad] Multiplied by reaction path degeneracy 3""")

H298 (kcal/mol) = -65.07
S298 (cal/mol*K) = -12.20
G298 (kcal/mol) = -61.44

! Template reaction: Disproportionation ! Flux pairs: C2H5(5), C2H4(8); C3H7(14), CCC(10); ! Exact match found for rate rule [C_rad/H2/Cs;Cmethyl_Csrad] ! Multiplied by reaction path degeneracy 3 C3H7(14)+C2H5(5)=C2H4(8)+CCC(10) 6.900e+13 -0.350 0.000

45.

⇔

H_Abstraction

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+0.4	+3.7	+5.2	+6.2

Arrhenius(A=(3.852e-05,'cm^3/(mol*s)'), n=5.28, Ea=(32.5515,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), comment="""Estimated using an average for rate rule [C/H3/Cs\H3;C_rad/H2/Cs] Multiplied by reaction path degeneracy 12""")

H298 (kcal/mol) = -0.00
S298 (cal/mol*K) = 2.75
G298 (kcal/mol) = -0.82

! Template reaction: H_Abstraction ! Flux pairs: ethane(1), C2H5(5); C3H6(21), C3H7(14); ! Estimated using an average for rate rule [C/H3/Cs\H3;C_rad/H2/Cs] ! Multiplied by reaction path degeneracy 12 C3H6(21)+ethane(1)=C3H7(14)+C2H5(5) 3.852e-05 5.280 7.780

46.

⇔

R_Recombination

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+7.1	+7.1	+7.1	+7.1

Arrhenius(A=(1.15e+13,'cm^3/(mol*s)','*|/',2), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1200,'K'), comment="""Exact match found for rate rule [C_rad/H2/Cs;C_rad/H2/Cs]""")

H298 (kcal/mol) = -87.45
S298 (cal/mol*K) = -45.82
G298 (kcal/mol) = -73.80

! Template reaction: R_Recombination ! Flux pairs: C2H5(5), CCCCC(22); C3H7(14), CCCCC(22); ! Exact match found for rate rule [C_rad/H2/Cs;C_rad/H2/Cs] C3H7(14)+C2H5(5)=CCCCC(22) 1.150e+13 0.000 0.000

47.

⇔

H_Abstraction

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	-1.4	+2.6	+4.3	+5.2

Arrhenius(A=(0.0864,'cm^3/(mol*s)','*|/',2), n=4.14, Ea=(52.551,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""Exact match found for rate rule [C_methane;C_rad/H2/Cs] Multiplied by reaction path degeneracy 4""")

H298 (kcal/mol) = 3.71
S298 (cal/mol*K) = -2.90
G298 (kcal/mol) = 4.57

! Template reaction: H_Abstraction ! Flux pairs: C(3), CH3(4); C3H7(14), CCC(10); ! Exact match found for rate rule [C_methane;C_rad/H2/Cs] ! Multiplied by reaction path degeneracy 4 C3H7(14)+C(3)=CCC(10)+CH3(4) 8.640e-02 4.140 12.560

49.

⇔

H_Abstraction

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+3.1	+5.7	+6.7	+7.4

Arrhenius(A=(3090,'cm^3/(mol*s)'), n=3.24, Ea=(29.7064,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), comment="""Exact match found for rate rule [C/H3/Cs;H_rad] Multiplied by reaction path degeneracy 3""")

H298 (kcal/mol) = -3.11
S298 (cal/mol*K) = 5.85
G298 (kcal/mol) = -4.85

! Template reaction: H_Abstraction ! Flux pairs: H(6), H2(12); C3H7(14), C3H6(21); ! Exact match found for rate rule [C/H3/Cs;H_rad] ! Multiplied by reaction path degeneracy 3 C3H7(14)+H(6)=H2(12)+C3H6(21) 3.090e+03 3.240 7.100

50.

⇔

R_Recombination

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+8.0	+8.0	+8.0	+8.0

Arrhenius(A=(1e+14,'cm^3/(mol*s)','+|-',1e+13), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), comment="""Exact match found for rate rule [H_rad;C_rad/H2/Cs]""")

H298 (kcal/mol) = -101.10
S298 (cal/mol*K) = -32.21
G298 (kcal/mol) = -91.50

! Template reaction: R_Recombination ! Flux pairs: H(6), CCC(10); C3H7(14), CCC(10); ! Exact match found for rate rule [H_rad;C_rad/H2/Cs] C3H7(14)+H(6)=CCC(10) 1.000e+14 0.000 0.000

51.

⇔

Disproportionation

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+6.7	+6.6	+6.6	+6.6

Arrhenius(A=(1.66813e+07,'m^3/(mol*s)'), n=-0.191556, Ea=(-0.00604356,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [Y_rad;Cmethyl_Csrad] Multiplied by reaction path degeneracy 3""")

H298 (kcal/mol) = -62.42
S298 (cal/mol*K) = -11.91
G298 (kcal/mol) = -58.87

! Template reaction: Disproportionation ! Flux pairs: C3H6(20), C3H7(14); C2H5(5), C2H4(8); ! Estimated using an average for rate rule [Y_rad;Cmethyl_Csrad] ! Multiplied by reaction path degeneracy 3 C3H6(20)+C2H5(5)=C2H4(8)+C3H7(14) 1.668e+13 -0.192 -0.001

52.

⇔

Disproportionation

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+7.2	+7.1	+7.0	+7.0

Arrhenius(A=(1.38e+14,'cm^3/(mol*s)','*|/',1.1), n=-0.35, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""Exact match found for rate rule [C_rad/H2/Cs;Cmethyl_Csrad] Multiplied by reaction path degeneracy 6""")

H298 (kcal/mol) = -65.07
S298 (cal/mol*K) = -9.44
G298 (kcal/mol) = -62.26

! Template reaction: Disproportionation ! Flux pairs: C3H6(21), C3H7(14); C2H5(5), C2H4(8); ! Exact match found for rate rule [C_rad/H2/Cs;Cmethyl_Csrad] ! Multiplied by reaction path degeneracy 6 C3H6(21)+C2H5(5)=C2H4(8)+C3H7(14) 1.380e+14 -0.350 0.000

53.

⇔

H_Abstraction

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+1.8	+4.0	+5.1	+5.8

Arrhenius(A=(4.48919e-10,'m^3/(mol*s)'), n=4.71, Ea=(14.644,'kJ/mol'), T0=(1,'K'), comment="""Estimated using average of templates [C/H3/Cs;Cd_Cd\H2_pri_rad] + [C/H3/Cs\H2\Cs;Cd_rad] for rate rule [C/H3/Cs\H2\Cs;Cd_Cd\H2_pri_rad] Multiplied by reaction path degeneracy 6""")

H298 (kcal/mol) = -10.10
S298 (cal/mol*K) = 0.65
G298 (kcal/mol) = -10.29

! Template reaction: H_Abstraction ! Flux pairs: C2H3(13), C2H4(8); CCC(10), C3H7(14); ! Estimated using average of templates [C/H3/Cs;Cd_Cd\H2_pri_rad] + [C/H3/Cs\H2\Cs;Cd_rad] for rate rule [C/H3/Cs\H2\Cs;Cd_Cd\H2_pri_rad] ! Multiplied by reaction path degeneracy 6 C2H3(13)+CCC(10)=C2H4(8)+C3H7(14) 4.489e-04 4.710 3.500

54.

⇔

R_Addition_MultipleBond

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+1.8	+3.7	+4.6	+5.1

H298 (kcal/mol) = -22.38
S298 (cal/mol*K) = -33.63
G298 (kcal/mol) = -12.36

! Template reaction: R_Addition_MultipleBond ! Flux pairs: C2H4(8), C5H11(23); C3H7(14), C5H11(23); ! Exact match found for rate rule [Cds-HH_Cds-HH;CsJ-CsHH] ! Multiplied by reaction path degeneracy 2 C2H4(8)+C3H7(14)=C5H11(23) 3.980e+03 2.440 5.370

55.

⇔

H_Abstraction

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	-0.6	+2.6	+4.1	+4.9

Arrhenius(A=(0.00384,'cm^3/(mol*s)'), n=4.34, Ea=(37.656,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [H2;C_rad/H2/Cs] Multiplied by reaction path degeneracy 2""")

H298 (kcal/mol) = 3.11
S298 (cal/mol*K) = -8.61
G298 (kcal/mol) = 5.67

! Template reaction: H_Abstraction ! Flux pairs: H2(12), H(6); C3H7(14), CCC(10); ! Exact match found for rate rule [H2;C_rad/H2/Cs] ! Multiplied by reaction path degeneracy 2 H2(12)+C3H7(14)=CCC(10)+H(6) 3.840e-03 4.340 9.000

56.

⇔

Disproportionation

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+6.5	+6.5	+6.5	+6.5

Arrhenius(A=(2.9e+12,'cm^3/(mol*s)','*|/',1.4), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""Exact match found for rate rule [C_rad/H2/Cs;C/H2/Nd_Csrad] Multiplied by reaction path degeneracy 2""")

H298 (kcal/mol) = -68.01
S298 (cal/mol*K) = -10.28
G298 (kcal/mol) = -64.95

! Template reaction: Disproportionation ! Flux pairs: C3H7(14), CCC(10); C3H7(14), C3H6(18); ! Exact match found for rate rule [C_rad/H2/Cs;C/H2/Nd_Csrad] ! Multiplied by reaction path degeneracy 2 C3H7(14)+C3H7(14)=C3H6(18)+CCC(10) 2.900e+12 0.000 0.000

57.

⇔

H_Abstraction

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	-0.9	+2.5	+3.9	+4.8

Arrhenius(A=(0.00276,'cm^3/(mol*s)'), n=4.34, Ea=(38.4928,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [C/H3/Cs;C_rad/H2/Cs] Multiplied by reaction path degeneracy 3""")

H298 (kcal/mol) = -0.00
S298 (cal/mol*K) = -2.75
G298 (kcal/mol) = 0.82

! Template reaction: H_Abstraction ! Flux pairs: C3H7(14), C3H6(21); C3H7(14), CCC(10); ! Exact match found for rate rule [C/H3/Cs;C_rad/H2/Cs] ! Multiplied by reaction path degeneracy 3 C3H7(14)+C3H7(14)=CCC(10)+C3H6(21) 2.760e-03 4.340 9.200

58.

⇔

R_Recombination

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+7.1	+7.1	+7.1	+7.1

Arrhenius(A=(1.15e+13,'cm^3/(mol*s)','*|/',2), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1200,'K'), comment="""Exact match found for rate rule [C_rad/H2/Cs;C_rad/H2/Cs]""")

H298 (kcal/mol) = -87.45
S298 (cal/mol*K) = -45.82
G298 (kcal/mol) = -73.80

! Template reaction: R_Recombination ! Flux pairs: C3H7(14), CCCCCC(24); C3H7(14), CCCCCC(24); ! Exact match found for rate rule [C_rad/H2/Cs;C_rad/H2/Cs] C3H7(14)+C3H7(14)=CCCCCC(24) 1.150e+13 0.000 0.000

60.

⇔

R_Recombination

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+7.6	+7.6	+7.6	+7.6

H298 (kcal/mol) = -111.20
S298 (cal/mol*K) = -27.43
G298 (kcal/mol) = -103.03

! Template reaction: R_Recombination ! Flux pairs: C2H2(26), C2H3(13); H(6), C2H3(13); ! Estimated using an average for rate rule [Y_rad;H_rad] ! Multiplied by reaction path degeneracy 2 H(6)+C2H2(26)=C2H3(13) 2.284e+13 0.062 -0.244

62.

⇔

H_Abstraction

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+4.7	+6.2	+6.8	+7.2

Arrhenius(A=(115.35,'m^3/(mol*s)'), n=1.705, Ea=(19.1209,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [Cd_pri;Y_1centerbirad] for rate rule [Cd/H2/NonDeC;CH2_triplet] Multiplied by reaction path degeneracy 4""")

H298 (kcal/mol) = 0.43
S298 (cal/mol*K) = 3.88
G298 (kcal/mol) = -0.73

! Template reaction: H_Abstraction ! Flux pairs: CH2(7), CH3(4); C2H4(8), C2H3(13); ! Estimated using template [Cd_pri;Y_1centerbirad] for rate rule [Cd/H2/NonDeC;CH2_triplet] ! Multiplied by reaction path degeneracy 4 CH2(7)+C2H4(8)=C2H3(13)+CH3(4) 1.153e+08 1.705 4.570

63.

⇔

H_Abstraction

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	-2.2	+2.1	+3.6	+4.5

Arrhenius(A=(1.62e+06,'cm^3/(mol*s)'), n=1.87, Ea=(71.7702,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [X_H;C_methyl] Multiplied by reaction path degeneracy 2""")

H298 (kcal/mol) = 6.39
S298 (cal/mol*K) = -1.88
G298 (kcal/mol) = 6.95

! Template reaction: H_Abstraction ! Flux pairs: CH3(4), C(3); C2H3(13), C2H2(26); ! Exact match found for rate rule [X_H;C_methyl] ! Multiplied by reaction path degeneracy 2 C2H3(13)+CH3(4)=C(3)+C2H2(26) 1.620e+06 1.870 17.153

66.

⇔

H_Abstraction

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+2.2	+4.8	+6.0	+6.8

Arrhenius(A=(1.53087e-09,'m^3/(mol*s)'), n=4.9, Ea=(21.171,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [C/H3/Cs\H3;Y_rad] Multiplied by reaction path degeneracy 12""")

H298 (kcal/mol) = -10.10
S298 (cal/mol*K) = 4.78
G298 (kcal/mol) = -11.52

! Template reaction: H_Abstraction ! Flux pairs: ethane(1), C2H5(5); C2H2(26), C2H3(13); ! Estimated using an average for rate rule [C/H3/Cs\H3;Y_rad] ! Multiplied by reaction path degeneracy 12 C2H2(26)+ethane(1)=C2H3(13)+C2H5(5) 1.531e-03 4.900 5.060

67.

⇔

R_Recombination

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+7.6	+7.6	+7.6	+7.7

Arrhenius(A=(2.06324e+07,'m^3/(mol*s)'), n=0.097125, Ea=(-0.585237,'kJ/mol'), T0=(1,'K'), comment="""Estimated using average of templates [Cs_rad;Cd_pri_rad] + [C_rad/H2/Cs;Y_rad] for rate rule [C_rad/H2/Cs;Cd_pri_rad]""")

H298 (kcal/mol) = -100.32
S298 (cal/mol*K) = -42.87
G298 (kcal/mol) = -87.55

! Template reaction: R_Recombination ! Flux pairs: C2H5(5), C4H8(27); C2H3(13), C4H8(27); ! Estimated using average of templates [Cs_rad;Cd_pri_rad] + [C_rad/H2/Cs;Y_rad] for rate rule [C_rad/H2/Cs;Cd_pri_rad] C2H3(13)+C2H5(5)=C4H8(27) 2.063e+13 0.097 -0.140

69.

⇔

H_Abstraction

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+0.6	+4.1	+5.4	+6.1

Arrhenius(A=(4.8e+08,'cm^3/(mol*s)'), n=1.5, Ea=(58.3505,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [X_H;H_rad] Multiplied by reaction path degeneracy 2""")

H298 (kcal/mol) = 6.99
S298 (cal/mol*K) = 3.83
G298 (kcal/mol) = 5.85

! Template reaction: H_Abstraction ! Flux pairs: H(6), H2(12); C2H3(13), C2H2(26); ! Exact match found for rate rule [X_H;H_rad] ! Multiplied by reaction path degeneracy 2 C2H3(13)+H(6)=H2(12)+C2H2(26) 4.800e+08 1.500 13.946

70.

⇔

Disproportionation

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+7.0	+6.9	+6.9	+6.9

H298 (kcal/mol) = -75.17
S298 (cal/mol*K) = -7.42
G298 (kcal/mol) = -72.96

! Template reaction: Disproportionation ! Flux pairs: C2H2(26), C2H3(13); C2H5(5), C2H4(8); ! Estimated using an average for rate rule [Y_rad;Cmethyl_Csrad] ! Multiplied by reaction path degeneracy 6 C2H5(5)+C2H2(26)=C2H3(13)+C2H4(8) 3.336e+13 -0.192 -0.001

72.

⇔

Disproportionation

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+5.9	+6.2	+6.5	+6.7

Arrhenius(A=(2.27684,'m^3/(mol*s)'), n=1.87, Ea=(-4.64424,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [Cs_rad;CH_d_Rrad] for rate rule [C_rad/H2/Cs;Cd_Cdrad] Multiplied by reaction path degeneracy 2""")

H298 (kcal/mol) = -66.75
S298 (cal/mol*K) = -13.38
G298 (kcal/mol) = -62.77

! Template reaction: Disproportionation ! Flux pairs: C3H7(14), CCC(10); C2H3(13), C#C(25); ! Estimated using template [Cs_rad;CH_d_Rrad] for rate rule [C_rad/H2/Cs;Cd_Cdrad] ! Multiplied by reaction path degeneracy 2 C2H3(13)+C3H7(14)=CCC(10)+C#C(25) 2.277e+06 1.870 -1.110

74.

⇔

H_Abstraction

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+1.5	+3.6	+4.7	+5.4

Arrhenius(A=(0.00054,'cm^3/(mol*s)'), n=4.55, Ea=(14.644,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), comment="""Exact match found for rate rule [C/H3/Cs;Cd_Cd\H2_pri_rad] Multiplied by reaction path degeneracy 3""")

H298 (kcal/mol) = -10.10
S298 (cal/mol*K) = -2.11
G298 (kcal/mol) = -9.47

! Template reaction: H_Abstraction ! Flux pairs: C3H7(14), C3H6(21); C2H3(13), C2H4(8); ! Exact match found for rate rule [C/H3/Cs;Cd_Cd\H2_pri_rad] ! Multiplied by reaction path degeneracy 3 C2H3(13)+C3H7(14)=C2H4(8)+C3H6(21) 5.400e-04 4.550 3.500

75.

⇔

H_Abstraction

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+2.2	+4.4	+5.5	+6.3

Arrhenius(A=(3.732e-10,'m^3/(mol*s)'), n=4.87, Ea=(14.644,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [C/H3/Cs\H2\Cs;Y_rad] Multiplied by reaction path degeneracy 12""")

H298 (kcal/mol) = -10.10
S298 (cal/mol*K) = 4.78
G298 (kcal/mol) = -11.52

! Template reaction: H_Abstraction ! Flux pairs: CCC(10), C3H7(14); C2H2(26), C2H3(13); ! Estimated using an average for rate rule [C/H3/Cs\H2\Cs;Y_rad] ! Multiplied by reaction path degeneracy 12 CCC(10)+C2H2(26)=C2H3(13)+C3H7(14) 3.732e-04 4.870 3.500

76.

⇔

R_Recombination

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+7.6	+7.6	+7.6	+7.7

H298 (kcal/mol) = -100.32
S298 (cal/mol*K) = -42.87
G298 (kcal/mol) = -87.55

! Template reaction: R_Recombination ! Flux pairs: C3H7(14), C5H10(29); C2H3(13), C5H10(29); ! Estimated using average of templates [Cs_rad;Cd_pri_rad] + [C_rad/H2/Cs;Y_rad] for rate rule [C_rad/H2/Cs;Cd_pri_rad] C2H3(13)+C3H7(14)=C5H10(29) 2.063e+13 0.097 -0.140

78.

⇔

H_Abstraction

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	-0.6	+3.5	+5.1	+6.1

Arrhenius(A=(0.0156041,'m^3/(mol*s)'), n=2.88146, Ea=(63.1053,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [Cd_pri;Y_rad] for rate rule [Cd/H2/NonDeC;Y_rad] Multiplied by reaction path degeneracy 8""")

H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 4.13
G298 (kcal/mol) = -1.23

! Template reaction: H_Abstraction ! Flux pairs: C2H2(26), C2H3(13); C2H4(8), C2H3(13); ! Estimated using template [Cd_pri;Y_rad] for rate rule [Cd/H2/NonDeC;Y_rad] ! Multiplied by reaction path degeneracy 8 C2H4(8)+C2H2(26)=C2H3(13)+C2H3(13) 1.560e+04 2.881 15.083

80.

⇔

R_Recombination

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+8.3	+8.3	+8.3	+8.3

Arrhenius(A=(1.81e+14,'cm^3/(mol*s)','*|/',3), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""Exact match found for rate rule [Ct_rad/Ct;H_rad]""")

H298 (kcal/mol) = -132.70
S298 (cal/mol*K) = -30.91
G298 (kcal/mol) = -123.49

! Template reaction: R_Recombination ! Flux pairs: C2H(31), C#C(25); H(6), C#C(25); ! Exact match found for rate rule [Ct_rad/Ct;H_rad] C2H(31)+H(6)=C#C(25) 1.810e+14 0.000 0.000

81.

⇔

Disproportionation

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+7.0	+7.2	+7.4	+7.6

Arrhenius(A=(340,'m^3/(mol*s)'), n=1.5, Ea=(-3.72376,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [Y_1centerbirad;CH_d_Rrad] for rate rule [CH2_triplet;Cd_Cdrad] Multiplied by reaction path degeneracy 2""")

H298 (kcal/mol) = -76.42
S298 (cal/mol*K) = -8.85
G298 (kcal/mol) = -73.78

! Template reaction: Disproportionation ! Flux pairs: CH2(7), CH3(4); C2H3(13), C#C(25); ! Estimated using template [Y_1centerbirad;CH_d_Rrad] for rate rule [CH2_triplet;Cd_Cdrad] ! Multiplied by reaction path degeneracy 2 CH2(7)+C2H3(13)=CH3(4)+C#C(25) 3.400e+08 1.500 -0.890

82.

⇔

H_Abstraction

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+6.0	+6.1	+6.2	+6.2

Arrhenius(A=(1.812e+12,'cm^3/(mol*s)','*|/',10), n=0, Ea=(2.092,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""Estimated using template [C_methane;Ct_rad] for rate rule [C_methane;Ct_rad/Ct] Multiplied by reaction path degeneracy 4""")

H298 (kcal/mol) = -27.89
S298 (cal/mol*K) = -1.59
G298 (kcal/mol) = -27.42

! Template reaction: H_Abstraction ! Flux pairs: C(3), CH3(4); C2H(31), C#C(25); ! Estimated using template [C_methane;Ct_rad] for rate rule [C_methane;Ct_rad/Ct] ! Multiplied by reaction path degeneracy 4 C2H(31)+C(3)=CH3(4)+C#C(25) 1.812e+12 0.000 0.500

84.

⇔

Disproportionation

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+5.8	+6.1	+6.3	+6.4

Arrhenius(A=(258945,'m^3/(mol*s)'), n=0.321125, Ea=(4.55951,'kJ/mol'), T0=(1,'K'), comment="""Estimated using average of templates [Y_rad_birad_trirad_quadrad;Cd_Cdrad] + [Y_rad;CH_d_Rrad] for rate rule [Y_rad;Cd_Cdrad] Multiplied by reaction path degeneracy 4""")

H298 (kcal/mol) = -66.75
S298 (cal/mol*K) = -10.63
G298 (kcal/mol) = -63.59

! Template reaction: Disproportionation ! Flux pairs: C2H4(9), C2H5(5); C2H3(13), C#C(25); ! Estimated using average of templates [Y_rad_birad_trirad_quadrad;Cd_Cdrad] + [Y_rad;CH_d_Rrad] for rate rule [Y_rad;Cd_Cdrad] ! Multiplied by reaction path degeneracy 4 C2H3(13)+C2H4(9)=C2H5(5)+C#C(25) 2.589e+11 0.321 1.090

85.

⇔

H_Abstraction

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+6.6	+6.6	+6.6	+6.6

Arrhenius(A=(3.612e+12,'cm^3/(mol*s)','*|/',3), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Estimated using template [C/H3/Cs;Ct_rad] for rate rule [C/H3/Cs\H3;Ct_rad/Ct] Multiplied by reaction path degeneracy 6""")

H298 (kcal/mol) = -31.60
S298 (cal/mol*K) = 1.31
G298 (kcal/mol) = -31.99

! Template reaction: H_Abstraction ! Flux pairs: ethane(1), C2H5(5); C2H(31), C#C(25); ! Estimated using template [C/H3/Cs;Ct_rad] for rate rule [C/H3/Cs\H3;Ct_rad/Ct] ! Multiplied by reaction path degeneracy 6 C2H(31)+ethane(1)=C2H5(5)+C#C(25) 3.612e+12 0.000 0.000

86.

⇔

R_Addition_MultipleBond

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+1.9	+4.0	+4.9	+5.4

Arrhenius(A=(13600,'cm^3/(mol*s)'), n=2.41, Ea=(25.9408,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [Ct-H_Ct-H;CsJ-CsHH] Multiplied by reaction path degeneracy 2""")

H298 (kcal/mol) = -23.47
S298 (cal/mol*K) = -32.90
G298 (kcal/mol) = -13.67

! Template reaction: R_Addition_MultipleBond ! Flux pairs: C2H5(5), C4H7(33); C#C(25), C4H7(33); ! Exact match found for rate rule [Ct-H_Ct-H;CsJ-CsHH] ! Multiplied by reaction path degeneracy 2 C2H5(5)+C#C(25)=C4H7(33) 1.360e+04 2.410 6.200

87.

⇔

H_Abstraction

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+6.1	+6.6	+6.7	+6.8

Arrhenius(A=(1.08e+13,'cm^3/(mol*s)','*|/',3.16), n=0, Ea=(9.07928,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""Estimated using template [H2;Ct_rad] for rate rule [H2;Ct_rad/Ct] Multiplied by reaction path degeneracy 2""")

H298 (kcal/mol) = -28.49
S298 (cal/mol*K) = -7.30
G298 (kcal/mol) = -26.32

! Template reaction: H_Abstraction ! Flux pairs: H2(12), H(6); C2H(31), C#C(25); ! Estimated using template [H2;Ct_rad] for rate rule [H2;Ct_rad/Ct] ! Multiplied by reaction path degeneracy 2 C2H(31)+H2(12)=H(6)+C#C(25) 1.080e+13 0.000 2.170

88.

⇔

1,4_Linear_birad_scission

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+13.0	+13.0	+13.0	+13.0

Arrhenius(A=(1e+13,'s^-1'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [RJJ] Multiplied by reaction path degeneracy 2""")

H298 (kcal/mol) = -41.60
S298 (cal/mol*K) = 22.08
G298 (kcal/mol) = -48.18

! Template reaction: 1,4_Linear_birad_scission ! Flux pairs: C4H6(34), C2H4(8); C4H6(34), C#C(25); ! Exact match found for rate rule [RJJ] ! Multiplied by reaction path degeneracy 2 C4H6(34)=C2H4(8)+C#C(25) 1.000e+13 0.000 0.000

89.

⇔

Disproportionation

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+5.5	+5.8	+6.0	+6.1

Arrhenius(A=(129473,'m^3/(mol*s)'), n=0.321125, Ea=(4.55951,'kJ/mol'), T0=(1,'K'), comment="""Estimated using average of templates [Y_rad_birad_trirad_quadrad;Cd_Cdrad] + [Y_rad;CH_d_Rrad] for rate rule [Y_rad;Cd_Cdrad] Multiplied by reaction path degeneracy 2""")

H298 (kcal/mol) = -64.10
S298 (cal/mol*K) = -13.10
G298 (kcal/mol) = -60.20

! Template reaction: Disproportionation ! Flux pairs: C3H6(20), C3H7(14); C2H3(13), C#C(25); ! Estimated using average of templates [Y_rad_birad_trirad_quadrad;Cd_Cdrad] + [Y_rad;CH_d_Rrad] for rate rule [Y_rad;Cd_Cdrad] ! Multiplied by reaction path degeneracy 2 C2H3(13)+C3H6(20)=C3H7(14)+C#C(25) 1.295e+11 0.321 1.090

90.

⇔

Disproportionation

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+6.2	+6.5	+6.8	+7.0

Arrhenius(A=(4.55368,'m^3/(mol*s)'), n=1.87, Ea=(-4.64424,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [Cs_rad;CH_d_Rrad] for rate rule [C_rad/H2/Cs;Cd_Cdrad] Multiplied by reaction path degeneracy 4""")

H298 (kcal/mol) = -66.75
S298 (cal/mol*K) = -10.63
G298 (kcal/mol) = -63.59

! Template reaction: Disproportionation ! Flux pairs: C3H6(21), C3H7(14); C2H3(13), C#C(25); ! Estimated using template [Cs_rad;CH_d_Rrad] for rate rule [C_rad/H2/Cs;Cd_Cdrad] ! Multiplied by reaction path degeneracy 4 C2H3(13)+C3H6(21)=C3H7(14)+C#C(25) 4.554e+06 1.870 -1.110

91.

⇔

H_Abstraction

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+1.9	+4.1	+5.2	+6.0

Arrhenius(A=(1.866e-10,'m^3/(mol*s)'), n=4.87, Ea=(14.644,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [C/H3/Cs\H2\Cs;Y_rad] for rate rule [C/H3/Cs\H2\Cs;Ct_rad/Ct] Multiplied by reaction path degeneracy 6""")

H298 (kcal/mol) = -31.60
S298 (cal/mol*K) = 1.31
G298 (kcal/mol) = -31.99

! Template reaction: H_Abstraction ! Flux pairs: CCC(10), C3H7(14); C2H(31), C#C(25); ! Estimated using template [C/H3/Cs\H2\Cs;Y_rad] for rate rule [C/H3/Cs\H2\Cs;Ct_rad/Ct] ! Multiplied by reaction path degeneracy 6 C2H(31)+CCC(10)=C3H7(14)+C#C(25) 1.866e-04 4.870 3.500

92.

⇔

R_Addition_MultipleBond

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+1.9	+4.0	+4.9	+5.4

H298 (kcal/mol) = -23.47
S298 (cal/mol*K) = -32.90
G298 (kcal/mol) = -13.67

! Template reaction: R_Addition_MultipleBond ! Flux pairs: C3H7(14), C5H9(35); C#C(25), C5H9(35); ! Exact match found for rate rule [Ct-H_Ct-H;CsJ-CsHH] ! Multiplied by reaction path degeneracy 2 C3H7(14)+C#C(25)=C5H9(35) 1.360e+04 2.410 6.200

93.

⇔

Disproportionation

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+5.8	+6.1	+6.3	+6.4

H298 (kcal/mol) = -76.85
S298 (cal/mol*K) = -8.60
G298 (kcal/mol) = -74.29

! Template reaction: Disproportionation ! Flux pairs: C2H2(26), C2H3(13); C2H3(13), C#C(25); ! Estimated using average of templates [Y_rad_birad_trirad_quadrad;Cd_Cdrad] + [Y_rad;CH_d_Rrad] for rate rule [Y_rad;Cd_Cdrad] ! Multiplied by reaction path degeneracy 4 C2H3(13)+C2H2(26)=C2H3(13)+C#C(25) 2.589e+11 0.321 1.090

94.

⇔

H_Abstraction

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+2.9	+5.0	+5.8	+6.2

Arrhenius(A=(194.324,'m^3/(mol*s)'), n=1.44073, Ea=(31.5526,'kJ/mol'), T0=(1,'K'), comment="""Estimated using average of templates [Cd_H;Ct_rad] + [Cd_pri;Y_rad] for rate rule [Cd/H2/NonDeC;Ct_rad/Ct] Multiplied by reaction path degeneracy 4""")

H298 (kcal/mol) = -21.50
S298 (cal/mol*K) = 0.66
G298 (kcal/mol) = -21.70

! Template reaction: H_Abstraction ! Flux pairs: C2H4(8), C2H3(13); C2H(31), C#C(25); ! Estimated using average of templates [Cd_H;Ct_rad] + [Cd_pri;Y_rad] for rate rule [Cd/H2/NonDeC;Ct_rad/Ct] ! Multiplied by reaction path degeneracy 4 C2H(31)+C2H4(8)=C2H3(13)+C#C(25) 1.943e+08 1.441 7.541

95.

⇔

R_Addition_MultipleBond

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+3.6	+4.6	+5.1	+5.4

Arrhenius(A=(251000,'cm^3/(mol*s)'), n=1.9, Ea=(8.82824,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [Ct-H_Ct-H;CdsJ-H] Multiplied by reaction path degeneracy 2""")

H298 (kcal/mol) = -40.30
S298 (cal/mol*K) = -35.26
G298 (kcal/mol) = -29.79

! Template reaction: R_Addition_MultipleBond ! Flux pairs: C2H3(13), C4H5(36); C#C(25), C4H5(36); ! Exact match found for rate rule [Ct-H_Ct-H;CdsJ-H] ! Multiplied by reaction path degeneracy 2 C2H3(13)+C#C(25)=C4H5(36) 2.510e+05 1.900 2.110

96.

⇔

1,4_Linear_birad_scission

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+13.0	+13.0	+13.0	+13.0

Arrhenius(A=(1e+13,'s^-1'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [RJJ] Multiplied by reaction path degeneracy 2""")

H298 (kcal/mol) = -36.55
S298 (cal/mol*K) = 26.66
G298 (kcal/mol) = -44.50

! Template reaction: 1,4_Linear_birad_scission ! Flux pairs: C4H4(37), C#C(25); C4H4(37), C#C(25); ! Exact match found for rate rule [RJJ] ! Multiplied by reaction path degeneracy 2 C4H4(37)=C#C(25)+C#C(25) 1.000e+13 0.000 0.000

98.

⇔

1,2_Insertion_carbene

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+7.2	+7.1	+7.0	+7.1

Arrhenius(A=(287528,'m^3/(mol*s)'), n=0.444, Ea=(-5.08576,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [carbene;R_H] Multiplied by reaction path degeneracy 4""")

H298 (kcal/mol) = -110.41
S298 (cal/mol*K) = -36.61
G298 (kcal/mol) = -99.50

! Template reaction: 1,2_Insertion_carbene ! Flux pairs: CH2(2), C3H5(32); C2H3(13), C3H5(32); ! Estimated using an average for rate rule [carbene;R_H] ! Multiplied by reaction path degeneracy 4 C2H3(13)+CH2(2)=C3H5(32) 2.875e+11 0.444 -1.216

101.

⇔

R_Recombination

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+7.6	+7.6	+7.6	+7.6

H298 (kcal/mol) = -101.86
S298 (cal/mol*K) = -37.80
G298 (kcal/mol) = -90.60

! Template reaction: R_Recombination ! Flux pairs: C2H2(26), C3H5(32); CH3(4), C3H5(32); ! Estimated using an average for rate rule [Y_rad;C_methyl] ! Multiplied by reaction path degeneracy 2 CH3(4)+C2H2(26)=C3H5(32) 1.801e+13 0.104 -0.041

102.

⇔

R_Recombination

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+7.9	+8.0	+8.0	+8.0

Arrhenius(A=(2.92e+13,'cm^3/(mol*s)'), n=0.18, Ea=(0.518816,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(2000,'K'), comment="""Exact match found for rate rule [C_rad/H2/Cd;H_rad]""")

H298 (kcal/mol) = -81.60
S298 (cal/mol*K) = -28.21
G298 (kcal/mol) = -73.19

! Template reaction: R_Recombination ! Flux pairs: C3H4(41), C3H5(32); H(6), C3H5(32); ! Exact match found for rate rule [C_rad/H2/Cd;H_rad] C3H4(41)+H(6)=C3H5(32) 2.920e+13 0.180 0.124

103.

⇔

R_Recombination

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+7.3	+7.3	+7.3	+7.3

Arrhenius(A=(1.14178e+07,'m^3/(mol*s)'), n=0.0622222, Ea=(-1.02276,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [Y_rad;H_rad]""")

H298 (kcal/mol) = -109.00
S298 (cal/mol*K) = -29.23
G298 (kcal/mol) = -100.29

! Template reaction: R_Recombination ! Flux pairs: C3H4(42), C3H5(32); H(6), C3H5(32); ! Estimated using an average for rate rule [Y_rad;H_rad] C3H4(42)+H(6)=C3H5(32) 1.142e+13 0.062 -0.244

106.

⇔

H_Abstraction

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+4.8	+5.7	+6.1	+6.5

Arrhenius(A=(0.00379473,'m^3/(mol*s)'), n=2.695, Ea=(0.18828,'kJ/mol'), T0=(1,'K'), comment="""Estimated using average of templates [X_H_or_Xrad_H_Xbirad_H_Xtrirad_H;Cd_Cd\H\Cs_pri_rad] + [CH3_rad_H;Y_rad] for rate rule [CH3_rad_H;Cd_Cd\H\Cs_pri_rad] Multiplied by reaction path degeneracy 3""")

H298 (kcal/mol) = -0.43
S298 (cal/mol*K) = -1.12
G298 (kcal/mol) = -0.10

! Template reaction: H_Abstraction ! Flux pairs: CH3(4), CH2(7); C3H5(32), C3H6(18); ! Estimated using average of templates [X_H_or_Xrad_H_Xbirad_H_Xtrirad_H;Cd_Cd\H\Cs_pri_rad] + [CH3_rad_H;Y_rad] for rate rule ! [CH3_rad_H;Cd_Cd\H\Cs_pri_rad] ! Multiplied by reaction path degeneracy 3 C3H5(32)+CH3(4)=CH2(7)+C3H6(18) 3.795e+03 2.695 0.045

107.

⇔

H_Abstraction

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+1.5	+3.9	+5.0	+5.7

Arrhenius(A=(8.86524e-09,'m^3/(mol*s)'), n=4.34, Ea=(20.2924,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [C/H3/OneDe;C_methyl] Multiplied by reaction path degeneracy 3""")

H298 (kcal/mol) = -23.21
S298 (cal/mol*K) = -1.10
G298 (kcal/mol) = -22.88

! Template reaction: H_Abstraction ! Flux pairs: CH3(4), C(3); C3H5(32), C3H4(41); ! Estimated using an average for rate rule [C/H3/OneDe;C_methyl] ! Multiplied by reaction path degeneracy 3 C3H5(32)+CH3(4)=C3H4(41)+C(3) 8.865e-03 4.340 4.850

108.

⇔

H_Abstraction

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	-1.9	+2.1	+3.6	+4.4

Arrhenius(A=(810000,'cm^3/(mol*s)'), n=1.87, Ea=(65.7871,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [X_H;C_methyl]""")

H298 (kcal/mol) = 4.19
S298 (cal/mol*K) = -0.09
G298 (kcal/mol) = 4.22

! Template reaction: H_Abstraction ! Flux pairs: CH3(4), C(3); C3H5(32), C3H4(42); ! Exact match found for rate rule [X_H;C_methyl] C3H5(32)+CH3(4)=C3H4(42)+C(3) 8.100e+05 1.870 15.724

109.

⇔

R_Recombination

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+7.9	+7.9	+7.9	+7.9

Arrhenius(A=(7.23e+13,'cm^3/(mol*s)','+|-',1.81e+13), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), comment="""Exact match found for rate rule [C_methyl;Cd_pri_rad]""")

H298 (kcal/mol) = -101.86
S298 (cal/mol*K) = -40.55
G298 (kcal/mol) = -89.78

! Template reaction: R_Recombination ! Flux pairs: CH3(4), C4H8(43); C3H5(32), C4H8(43); ! Exact match found for rate rule [C_methyl;Cd_pri_rad] C3H5(32)+CH3(4)=C4H8(43) 7.230e+13 0.000 0.000

112.

⇔

H_Abstraction

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+0.5	+3.0	+4.1	+4.9

Arrhenius(A=(6.33108e-10,'m^3/(mol*s)'), n=4.436, Ea=(21.8614,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [C/H3/OneDe;C_rad/H2/Cs] for rate rule [C/H3/OneDe;C_rad/H2/Cs\H3] Multiplied by reaction path degeneracy 3""")

H298 (kcal/mol) = -19.50
S298 (cal/mol*K) = -4.00
G298 (kcal/mol) = -18.31

! Template reaction: H_Abstraction ! Flux pairs: C2H5(5), ethane(1); C3H5(32), C3H4(41); ! Estimated using template [C/H3/OneDe;C_rad/H2/Cs] for rate rule [C/H3/OneDe;C_rad/H2/Cs\H3] ! Multiplied by reaction path degeneracy 3 C3H5(32)+C2H5(5)=C3H4(41)+ethane(1) 6.331e-04 4.436 5.225

113.

⇔

H_Abstraction

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+1.9	+4.5	+5.7	+6.5

Arrhenius(A=(7.65434e-10,'m^3/(mol*s)'), n=4.9, Ea=(21.171,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [C/H3/Cs\H3;Y_rad] Multiplied by reaction path degeneracy 6""")

H298 (kcal/mol) = -7.90
S298 (cal/mol*K) = 2.98
G298 (kcal/mol) = -8.79

! Template reaction: H_Abstraction ! Flux pairs: ethane(1), C2H5(5); C3H4(42), C3H5(32); ! Estimated using an average for rate rule [C/H3/Cs\H3;Y_rad] ! Multiplied by reaction path degeneracy 6 C3H4(42)+ethane(1)=C3H5(32)+C2H5(5) 7.654e-04 4.900 5.060

114.

⇔

R_Recombination

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+7.6	+7.6	+7.6	+7.7

H298 (kcal/mol) = -100.32
S298 (cal/mol*K) = -42.87
G298 (kcal/mol) = -87.55

! Template reaction: R_Recombination ! Flux pairs: C2H5(5), C5H10(44); C3H5(32), C5H10(44); ! Estimated using average of templates [Cs_rad;Cd_pri_rad] + [C_rad/H2/Cs;Y_rad] for rate rule [C_rad/H2/Cs;Cd_pri_rad] C3H5(32)+C2H5(5)=C5H10(44) 2.063e+13 0.097 -0.140

117.

⇔

H_Abstraction

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+4.1	+6.0	+7.0	+7.6

Arrhenius(A=(3.74013e-07,'m^3/(mol*s)'), n=4.34, Ea=(11.506,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [C/H3/OneDe;H_rad] Multiplied by reaction path degeneracy 3""")

H298 (kcal/mol) = -22.61
S298 (cal/mol*K) = 4.61
G298 (kcal/mol) = -23.98

! Template reaction: H_Abstraction ! Flux pairs: H(6), H2(12); C3H5(32), C3H4(41); ! Estimated using an average for rate rule [C/H3/OneDe;H_rad] ! Multiplied by reaction path degeneracy 3 C3H5(32)+H(6)=C3H4(41)+H2(12) 3.740e-01 4.340 2.750

118.

⇔

H_Abstraction

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+1.0	+4.1	+5.3	+6.0

Arrhenius(A=(2.4e+08,'cm^3/(mol*s)'), n=1.5, Ea=(52.3674,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [X_H;H_rad]""")

H298 (kcal/mol) = 4.79
S298 (cal/mol*K) = 5.62
G298 (kcal/mol) = 3.12

! Template reaction: H_Abstraction ! Flux pairs: H(6), H2(12); C3H5(32), C3H4(42); ! Exact match found for rate rule [X_H;H_rad] C3H5(32)+H(6)=C3H4(42)+H2(12) 2.400e+08 1.500 12.516

120.

⇔

Disproportionation

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+6.9	+6.8	+6.7	+6.7

Arrhenius(A=(6.87e+13,'cm^3/(mol*s)','*|/',3), n=-0.35, Ea=(-0.54392,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""Exact match found for rate rule [C_rad/H2/Cd;Cmethyl_Csrad] Multiplied by reaction path degeneracy 3""")

H298 (kcal/mol) = -45.57
S298 (cal/mol*K) = -8.20
G298 (kcal/mol) = -43.13

! Template reaction: Disproportionation ! Flux pairs: C3H4(41), C3H5(32); C2H5(5), C2H4(8); ! Exact match found for rate rule [C_rad/H2/Cd;Cmethyl_Csrad] ! Multiplied by reaction path degeneracy 3 C3H4(41)+C2H5(5)=C3H5(32)+C2H4(8) 6.870e+13 -0.350 -0.130

122.

⇔

R_Addition_MultipleBond

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+4.2	+5.3	+5.8	+6.2

Arrhenius(A=(28600,'cm^3/(mol*s)'), n=2.41, Ea=(7.5312,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [Cds-HH_Cds-HH;CdsJ-H] Multiplied by reaction path degeneracy 2""")

H298 (kcal/mol) = -35.25
S298 (cal/mol*K) = -32.05
G298 (kcal/mol) = -25.70

! Template reaction: R_Addition_MultipleBond ! Flux pairs: C2H4(8), C5H9(45); C3H5(32), C5H9(45); ! Exact match found for rate rule [Cds-HH_Cds-HH;CdsJ-H] ! Multiplied by reaction path degeneracy 2 C3H5(32)+C2H4(8)=C5H9(45) 2.860e+04 2.410 1.800

124.

⇔

Disproportionation

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+5.6	+5.9	+6.2	+6.4

Arrhenius(A=(1.13842,'m^3/(mol*s)'), n=1.87, Ea=(-4.64424,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [Cs_rad;CH_d_Rrad] for rate rule [C_rad/H2/Cs;Cd_Cdrad]""")

H298 (kcal/mol) = -68.46
S298 (cal/mol*K) = -10.71
G298 (kcal/mol) = -65.27

! Template reaction: Disproportionation ! Flux pairs: C3H7(14), CCC(10); C3H5(32), C#CC(38); ! Estimated using template [Cs_rad;CH_d_Rrad] for rate rule [C_rad/H2/Cs;Cd_Cdrad] C3H5(32)+C3H7(14)=C#CC(38)+CCC(10) 1.138e+06 1.870 -1.110

126.

⇔

H_Abstraction

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+2.6	+4.6	+5.6	+6.3

Arrhenius(A=(0.02124,'cm^3/(mol*s)'), n=4.34, Ea=(14.2256,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Estimated using template [C/H3/Cs;Cd_pri_rad] for rate rule [C/H3/Cs;Cd_Cd\H\Cs_pri_rad] Multiplied by reaction path degeneracy 3""")

H298 (kcal/mol) = -10.10
S298 (cal/mol*K) = 0.65
G298 (kcal/mol) = -10.29

! Template reaction: H_Abstraction ! Flux pairs: C3H7(14), C3H6(21); C3H5(32), C3H6(18); ! Estimated using template [C/H3/Cs;Cd_pri_rad] for rate rule [C/H3/Cs;Cd_Cd\H\Cs_pri_rad] ! Multiplied by reaction path degeneracy 3 C3H5(32)+C3H7(14)=C3H6(18)+C3H6(21) 2.124e-02 4.340 3.400

127.

⇔

H_Abstraction

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+0.5	+3.0	+4.1	+4.9

Arrhenius(A=(6.33108e-10,'m^3/(mol*s)'), n=4.436, Ea=(21.8614,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [C/H3/OneDe;C_rad/H2/Cs] Multiplied by reaction path degeneracy 3""")

H298 (kcal/mol) = -19.50
S298 (cal/mol*K) = -4.00
G298 (kcal/mol) = -18.31

! Template reaction: H_Abstraction ! Flux pairs: C3H7(14), CCC(10); C3H5(32), C3H4(41); ! Estimated using an average for rate rule [C/H3/OneDe;C_rad/H2/Cs] ! Multiplied by reaction path degeneracy 3 C3H5(32)+C3H7(14)=C3H4(41)+CCC(10) 6.331e-04 4.436 5.225

128.

⇔

H_Abstraction

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+1.9	+4.1	+5.2	+6.0

Arrhenius(A=(1.866e-10,'m^3/(mol*s)'), n=4.87, Ea=(14.644,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [C/H3/Cs\H2\Cs;Y_rad] Multiplied by reaction path degeneracy 6""")

H298 (kcal/mol) = -7.90
S298 (cal/mol*K) = 2.98
G298 (kcal/mol) = -8.79

! Template reaction: H_Abstraction ! Flux pairs: CCC(10), C3H7(14); C3H4(42), C3H5(32); ! Estimated using an average for rate rule [C/H3/Cs\H2\Cs;Y_rad] ! Multiplied by reaction path degeneracy 6 C3H4(42)+CCC(10)=C3H5(32)+C3H7(14) 1.866e-04 4.870 3.500

129.

⇔

R_Recombination

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+7.6	+7.6	+7.6	+7.7

H298 (kcal/mol) = -100.32
S298 (cal/mol*K) = -42.87
G298 (kcal/mol) = -87.55

! Template reaction: R_Recombination ! Flux pairs: C3H7(14), C6H12(46); C3H5(32), C6H12(46); ! Estimated using average of templates [Cs_rad;Cd_pri_rad] + [C_rad/H2/Cs;Y_rad] for rate rule [C_rad/H2/Cs;Cd_pri_rad] C3H5(32)+C3H7(14)=C6H12(46) 2.063e+13 0.097 -0.140

132.

⇔

H_Abstraction

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	-0.9	+3.2	+4.8	+5.8

Arrhenius(A=(0.00780203,'m^3/(mol*s)'), n=2.88146, Ea=(63.1053,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [Cd_pri;Y_rad] for rate rule [Cd/H2/NonDeC;Y_rad] Multiplied by reaction path degeneracy 4""")

H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 1.38
G298 (kcal/mol) = -0.41

! Template reaction: H_Abstraction ! Flux pairs: C2H2(26), C2H3(13); C3H6(18), C3H5(32); ! Estimated using template [Cd_pri;Y_rad] for rate rule [Cd/H2/NonDeC;Y_rad] ! Multiplied by reaction path degeneracy 4 C3H6(18)+C2H2(26)=C3H5(32)+C2H3(13) 7.802e+03 2.881 15.083

133.

⇔

H_Abstraction

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+2.5	+4.3	+5.2	+5.8

Arrhenius(A=(2.27125e-09,'m^3/(mol*s)'), n=4.445, Ea=(7.9496,'kJ/mol'), T0=(1,'K'), comment="""Estimated using average of templates [C_pri;Cd_Cd\H2_pri_rad] + [C/H3/OneDe;Cd_pri_rad] for rate rule [C/H3/OneDe;Cd_Cd\H2_pri_rad] Multiplied by reaction path degeneracy 3""")

H298 (kcal/mol) = -29.60
S298 (cal/mol*K) = -3.35
G298 (kcal/mol) = -28.60

! Template reaction: H_Abstraction ! Flux pairs: C2H3(13), C2H4(8); C3H5(32), C3H4(41); ! Estimated using average of templates [C_pri;Cd_Cd\H2_pri_rad] + [C/H3/OneDe;Cd_pri_rad] for rate rule [C/H3/OneDe;Cd_Cd\H2_pri_rad] ! Multiplied by reaction path degeneracy 3 C3H5(32)+C2H3(13)=C3H4(41)+C2H4(8) 2.271e-03 4.445 1.900

134.

⇔

H_Abstraction

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+2.3	+3.9	+4.7	+5.3

Arrhenius(A=(2.9508e-08,'m^3/(mol*s)'), n=3.92667, Ea=(6.95939,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [X_H;Cd_Cd\H2_pri_rad]""")

H298 (kcal/mol) = -2.20
S298 (cal/mol*K) = -2.33
G298 (kcal/mol) = -1.50

! Template reaction: H_Abstraction ! Flux pairs: C2H3(13), C2H4(8); C3H5(32), C3H4(42); ! Estimated using an average for rate rule [X_H;Cd_Cd\H2_pri_rad] C3H5(32)+C2H3(13)=C3H4(42)+C2H4(8) 2.951e-02 3.927 1.663

135.

⇔

R_Recombination

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+7.9	+7.9	+7.9	+7.9

Arrhenius(A=(7.23e+13,'cm^3/(mol*s)','+|-',1.2e+13), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), comment="""Exact match found for rate rule [Cd_pri_rad;Cd_pri_rad]""")

H298 (kcal/mol) = -117.15
S298 (cal/mol*K) = -45.24
G298 (kcal/mol) = -103.67

! Template reaction: R_Recombination ! Flux pairs: C2H3(13), C5H8(47); C3H5(32), C5H8(47); ! Exact match found for rate rule [Cd_pri_rad;Cd_pri_rad] C3H5(32)+C2H3(13)=C5H8(47) 7.230e+13 0.000 0.000

136.

⇔

Disproportionation

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+5.9	+6.2	+6.5	+6.7

Arrhenius(A=(2.27684,'m^3/(mol*s)'), n=1.87, Ea=(-4.64424,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [Cs_rad;CH_d_Rrad] for rate rule [C_rad/H2/Cd;Cd_Cdrad] Multiplied by reaction path degeneracy 2""")

H298 (kcal/mol) = -47.25
S298 (cal/mol*K) = -9.38
G298 (kcal/mol) = -44.46

! Template reaction: Disproportionation ! Flux pairs: C3H4(41), C3H5(32); C2H3(13), C#C(25); ! Estimated using template [Cs_rad;CH_d_Rrad] for rate rule [C_rad/H2/Cd;Cd_Cdrad] ! Multiplied by reaction path degeneracy 2 C3H4(41)+C2H3(13)=C3H5(32)+C#C(25) 2.277e+06 1.870 -1.110

137.

⇔

H_Abstraction

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+2.6	+4.7	+5.5	+5.9

Arrhenius(A=(97.162,'m^3/(mol*s)'), n=1.44073, Ea=(31.5526,'kJ/mol'), T0=(1,'K'), comment="""Estimated using average of templates [Cd_H;Ct_rad] + [Cd_pri;Y_rad] for rate rule [Cd/H2/NonDeC;Ct_rad/Ct] Multiplied by reaction path degeneracy 2""")

H298 (kcal/mol) = -21.50
S298 (cal/mol*K) = -2.10
G298 (kcal/mol) = -20.87

! Template reaction: H_Abstraction ! Flux pairs: C2H(31), C#C(25); C3H6(18), C3H5(32); ! Estimated using average of templates [Cd_H;Ct_rad] + [Cd_pri;Y_rad] for rate rule [Cd/H2/NonDeC;Ct_rad/Ct] ! Multiplied by reaction path degeneracy 2 C2H(31)+C3H6(18)=C3H5(32)+C#C(25) 9.716e+07 1.441 7.541

138.

⇔

R_Addition_MultipleBond

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+3.6	+4.6	+5.1	+5.4

H298 (kcal/mol) = -40.30
S298 (cal/mol*K) = -35.26
G298 (kcal/mol) = -29.79

! Template reaction: R_Addition_MultipleBond ! Flux pairs: C#C(25), C5H7(48); C3H5(32), C5H7(48); ! Exact match found for rate rule [Ct-H_Ct-H;CdsJ-H] ! Multiplied by reaction path degeneracy 2 C3H5(32)+C#C(25)=C5H7(48) 2.510e+05 1.900 2.110

140.

⇔

H_Abstraction

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+3.6	+4.9	+5.7	+6.3

Arrhenius(A=(9.55296e-09,'m^3/(mol*s)'), n=4.34, Ea=(1.2552,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [C/H3/OneDe;Cd_pri_rad] for rate rule [C/H3/OneDe;Cd_Cd\H\Cs_pri_rad] Multiplied by reaction path degeneracy 3""")

H298 (kcal/mol) = -29.60
S298 (cal/mol*K) = -0.60
G298 (kcal/mol) = -29.42

! Template reaction: H_Abstraction ! Flux pairs: C3H5(32), C3H4(41); C3H5(32), C3H6(18); ! Estimated using template [C/H3/OneDe;Cd_pri_rad] for rate rule [C/H3/OneDe;Cd_Cd\H\Cs_pri_rad] ! Multiplied by reaction path degeneracy 3 C3H5(32)+C3H5(32)=C3H4(41)+C3H6(18) 9.553e-03 4.340 0.300

141.

⇔

H_Abstraction

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+6.8	+6.2	+6.3	+6.4

Arrhenius(A=(1e-06,'m^3/(mol*s)'), n=3.52, Ea=(-31.2963,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [X_H;Cd_Cd\H\Cs_pri_rad]""")

H298 (kcal/mol) = -2.20
S298 (cal/mol*K) = 0.42
G298 (kcal/mol) = -2.33

! Template reaction: H_Abstraction ! Flux pairs: C3H5(32), C3H4(42); C3H5(32), C3H6(18); ! Estimated using an average for rate rule [X_H;Cd_Cd\H\Cs_pri_rad] C3H5(32)+C3H5(32)=C3H4(42)+C3H6(18) 1.000e+00 3.520 -7.480

142.

⇔

R_Recombination

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+7.9	+7.9	+7.9	+7.9

Arrhenius(A=(7.23e+13,'cm^3/(mol*s)','+|-',1.2e+13), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), comment="""Exact match found for rate rule [Cd_pri_rad;Cd_pri_rad]""")

H298 (kcal/mol) = -117.15
S298 (cal/mol*K) = -46.62
G298 (kcal/mol) = -103.26

! Template reaction: R_Recombination ! Flux pairs: C3H5(32), C6H10(49); C3H5(32), C6H10(49); ! Exact match found for rate rule [Cd_pri_rad;Cd_pri_rad] C3H5(32)+C3H5(32)=C6H10(49) 7.230e+13 0.000 0.000

144.

⇔

Intra_R_Add_Endocyclic

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	-2.6	+4.4	+6.8	+8.1

Arrhenius(A=(6.6e+07,'s^-1'), n=1.08, Ea=(30.4,'kcal/mol','+|-',1), T0=(1,'K'), comment="""Matched reaction 15 C_CCCJ <=> cyclobutyl in Intra_R_Add_Endocyclic/training""")

H298 (kcal/mol) = 2.39
S298 (cal/mol*K) = -5.03
G298 (kcal/mol) = 3.89

! Template reaction: Intra_R_Add_Endocyclic ! Flux pairs: C4H7(28), C4H7(51); ! Matched reaction 15 C_CCCJ <=> cyclobutyl in Intra_R_Add_Endocyclic/training C4H7(28)=C4H7(51) 6.600e+07 1.080 30.400

147.

⇔

intra_H_migration

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	-3.2	+5.1	+8.0	+9.5

Arrhenius(A=(2.304e+09,'s^-1'), n=1.24, Ea=(151.879,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Estimated using template [R3H_SS;Cd_rad_out_double;Cs_H_out_2H] for rate rule [R3H_SS_Cs;Cd_rad_out_double;Cs_H_out_2H] Multiplied by reaction path degeneracy 3""")

H298 (kcal/mol) = -7.90
S298 (cal/mol*K) = 1.61
G298 (kcal/mol) = -8.38

! Template reaction: intra_H_migration ! Flux pairs: C4H7(53), C4H7(28); ! Estimated using template [R3H_SS;Cd_rad_out_double;Cs_H_out_2H] for rate rule [R3H_SS_Cs;Cd_rad_out_double;Cs_H_out_2H] ! Multiplied by reaction path degeneracy 3 C4H7(53)=C4H7(28) 2.304e+09 1.240 36.300

148.

⇔

intra_H_migration

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+1.3	+6.4	+8.2	+9.2

Arrhenius(A=(6.64506e+06,'s^-1'), n=1.41222, Ea=(89.2192,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [R4H_RSS;Y_rad_out;Cs_H_out_2H] for rate rule [R4H_DSS;Cd_rad_out_singleH;Cs_H_out_2H] Multiplied by reaction path degeneracy 3""")

H298 (kcal/mol) = -10.10
S298 (cal/mol*K) = 2.03
G298 (kcal/mol) = -10.70

! Template reaction: intra_H_migration ! Flux pairs: C4H7(33), C4H7(28); ! Estimated using template [R4H_RSS;Y_rad_out;Cs_H_out_2H] for rate rule [R4H_DSS;Cd_rad_out_singleH;Cs_H_out_2H] ! Multiplied by reaction path degeneracy 3 C4H7(33)=C4H7(28) 6.645e+06 1.412 21.324

149.

⇔

R_Recombination

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+7.9	+7.9	+7.9	+7.9

Arrhenius(A=(7.76856e+07,'m^3/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [Cd_pri_rad;Y_rad] Multiplied by reaction path degeneracy 2""")

H298 (kcal/mol) = -100.32
S298 (cal/mol*K) = -41.50
G298 (kcal/mol) = -87.96

! Template reaction: R_Recombination ! Flux pairs: C2H3(13), C4H7(28); C2H4(9), C4H7(28); ! Estimated using an average for rate rule [Cd_pri_rad;Y_rad] ! Multiplied by reaction path degeneracy 2 C2H3(13)+C2H4(9)=C4H7(28) 7.769e+13 0.000 0.000

150.

⇔

R_Recombination

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+7.3	+7.3	+7.3	+7.3

Arrhenius(A=(1.14178e+07,'m^3/(mol*s)'), n=0.0622222, Ea=(-1.02276,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [Y_rad;H_rad]""")

H298 (kcal/mol) = -72.19
S298 (cal/mol*K) = -17.90
G298 (kcal/mol) = -66.85

! Template reaction: R_Recombination ! Flux pairs: C4H6(54), C4H7(28); H(6), C4H7(28); ! Estimated using an average for rate rule [Y_rad;H_rad] H(6)+C4H6(54)=C4H7(28) 1.142e+13 0.062 -0.244

151.

⇔

R_Recombination

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+7.5	+7.5	+7.5	+7.5

Arrhenius(A=(3.47851e+07,'m^3/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [Cd_rad;H_rad] for rate rule [Cd_rad/NonDe;H_rad]""")

H298 (kcal/mol) = -109.00
S298 (cal/mol*K) = -29.23
G298 (kcal/mol) = -100.29

! Template reaction: R_Recombination ! Flux pairs: C4H6(55), C4H7(28); H(6), C4H7(28); ! Estimated using template [Cd_rad;H_rad] for rate rule [Cd_rad/NonDe;H_rad] H(6)+C4H6(55)=C4H7(28) 3.479e+13 0.000 0.000

152.

⇔

R_Recombination

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+8.1	+8.1	+8.1	+8.1

Arrhenius(A=(1.21e+14,'cm^3/(mol*s)','+|-',4.82e+13), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), comment="""Exact match found for rate rule [Cd_pri_rad;H_rad]""")

H298 (kcal/mol) = -111.20
S298 (cal/mol*K) = -28.81
G298 (kcal/mol) = -102.61

! Template reaction: R_Recombination ! Flux pairs: C4H6(34), C4H7(28); H(6), C4H7(28); ! Exact match found for rate rule [Cd_pri_rad;H_rad] C4H6(34)+H(6)=C4H7(28) 1.210e+14 0.000 0.000

153.

⇔

1,2-Birad_to_alkene

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+8.1	+8.1	+8.1	+8.1

Arrhenius(A=(1.262e+08,'s^-1'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [Y_12_10] Multiplied by reaction path degeneracy 2""")

H298 (kcal/mol) = -65.19
S298 (cal/mol*K) = -10.23
G298 (kcal/mol) = -62.14

! Template reaction: 1,2-Birad_to_alkene ! Flux pairs: C4H7(56), C4H7(28); ! Exact match found for rate rule [Y_12_10] ! Multiplied by reaction path degeneracy 2 C4H7(56)=C4H7(28) 1.262e+08 0.000 0.000

154.

⇔

Disproportionation

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+6.8	+6.8	+6.8	+6.8

Arrhenius(A=(5.8e+12,'cm^3/(mol*s)','*|/',1.4), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""Exact match found for rate rule [C_rad/H2/Cs;C/H2/Nd_Csrad] Multiplied by reaction path degeneracy 4""")

H298 (kcal/mol) = -67.84
S298 (cal/mol*K) = -8.52
G298 (kcal/mol) = -65.31

! Template reaction: Disproportionation ! Flux pairs: C2H5(5), ethane(1); C4H8(16), C4H7(28); ! Exact match found for rate rule [C_rad/H2/Cs;C/H2/Nd_Csrad] ! Multiplied by reaction path degeneracy 4 C4H8(16)+C2H5(5)=C4H7(28)+ethane(1) 5.800e+12 0.000 0.000

155.

⇔

Disproportionation

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+6.9	+6.8	+6.7	+6.7

H298 (kcal/mol) = -65.19
S298 (cal/mol*K) = -11.61
G298 (kcal/mol) = -61.73

! Template reaction: Disproportionation ! Flux pairs: C2H5(5), ethane(1); C4H8(57), C4H7(28); ! Exact match found for rate rule [C_rad/H2/Cs;Cmethyl_Csrad] ! Multiplied by reaction path degeneracy 3 C2H5(5)+C4H8(57)=C4H7(28)+ethane(1) 6.900e+13 -0.350 0.000

156.

⇔

H_Abstraction

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+0.1	+3.4	+4.9	+5.9

H298 (kcal/mol) = -0.00
S298 (cal/mol*K) = 1.38
G298 (kcal/mol) = -0.41

! Template reaction: H_Abstraction ! Flux pairs: ethane(1), C2H5(5); C4H7(28), C4H8(27); ! Estimated using an average for rate rule [C/H3/Cs\H3;C_rad/H2/Cs] ! Multiplied by reaction path degeneracy 6 C4H7(28)+ethane(1)=C2H5(5)+C4H8(27) 1.926e-05 5.280 7.780

158.

⇔

Disproportionation

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+6.9	+6.9	+6.9	+6.9

Arrhenius(A=(7.24e+12,'cm^3/(mol*s)','*|/',5), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""Exact match found for rate rule [CH2_triplet;C/H2/Nd_Csrad] Multiplied by reaction path degeneracy 4""")

H298 (kcal/mol) = -77.51
S298 (cal/mol*K) = -3.99
G298 (kcal/mol) = -76.32

! Template reaction: Disproportionation ! Flux pairs: CH2(7), CH3(4); C4H8(16), C4H7(28); ! Exact match found for rate rule [CH2_triplet;C/H2/Nd_Csrad] ! Multiplied by reaction path degeneracy 4 CH2(7)+C4H8(16)=CH3(4)+C4H7(28) 7.240e+12 0.000 0.000

159.

⇔

Disproportionation

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+8.0	+8.0	+8.0	+8.0

H298 (kcal/mol) = -74.86
S298 (cal/mol*K) = -7.08
G298 (kcal/mol) = -72.75

! Template reaction: Disproportionation ! Flux pairs: CH2(7), CH3(4); C4H8(57), C4H7(28); ! Exact match found for rate rule [CH2_triplet;Cmethyl_Csrad] ! Multiplied by reaction path degeneracy 3 CH2(7)+C4H8(57)=CH3(4)+C4H7(28) 9.030e+13 0.000 0.000

160.

⇔

H_Abstraction

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+4.3	+5.9	+6.7	+7.2

Arrhenius(A=(2850,'cm^3/(mol*s)'), n=3.05, Ea=(13.0666,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Estimated using template [C/H3/Cs;Y_1centerbirad] for rate rule [C/H3/Cs;CH2_triplet] Multiplied by reaction path degeneracy 3""")

H298 (kcal/mol) = -9.67
S298 (cal/mol*K) = 3.15
G298 (kcal/mol) = -10.61

! Template reaction: H_Abstraction ! Flux pairs: CH2(7), CH3(4); C4H8(27), C4H7(28); ! Estimated using template [C/H3/Cs;Y_1centerbirad] for rate rule [C/H3/Cs;CH2_triplet] ! Multiplied by reaction path degeneracy 3 CH2(7)+C4H8(27)=CH3(4)+C4H7(28) 2.850e+03 3.050 3.123

161.

⇔

H_Abstraction

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+0.0	+3.1	+4.5	+5.4

Arrhenius(A=(0.00915,'cm^3/(mol*s)'), n=4.34, Ea=(35.1456,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [Cd/H/NonDeC;C_methyl]""")

H298 (kcal/mol) = 4.19
S298 (cal/mol*K) = -0.09
G298 (kcal/mol) = 4.22

! Template reaction: H_Abstraction ! Flux pairs: CH3(4), C(3); C4H7(28), C4H6(55); ! Exact match found for rate rule [Cd/H/NonDeC;C_methyl] CH3(4)+C4H7(28)=C(3)+C4H6(55) 9.150e-03 4.340 8.400

162.

⇔

H_Abstraction

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+1.6	+4.1	+5.3	+6.1

Arrhenius(A=(0.02236,'cm^3/(mol*s)'), n=4.34, Ea=(23.8488,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Estimated using template [C_methane;Cd_pri_rad] for rate rule [C_methane;Cd_Cd\H\Cs_pri_rad] Multiplied by reaction path degeneracy 4""")

H298 (kcal/mol) = -6.39
S298 (cal/mol*K) = 0.51
G298 (kcal/mol) = -6.54

! Template reaction: H_Abstraction ! Flux pairs: C(3), CH3(4); C4H6(34), C4H7(28); ! Estimated using template [C_methane;Cd_pri_rad] for rate rule [C_methane;Cd_Cd\H\Cs_pri_rad] ! Multiplied by reaction path degeneracy 4 C4H6(34)+C(3)=CH3(4)+C4H7(28) 2.236e-02 4.340 5.700

163.

⇔

R_Addition_MultipleBond

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+1.4	+3.7	+4.6	+5.2

Arrhenius(A=(10000,'cm^3/(mol*s)'), n=2.41, Ea=(29.7482,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [Cds-CsH_Cds-HH;CsJ-HHH]""")

H298 (kcal/mol) = -22.42
S298 (cal/mol*K) = -34.23
G298 (kcal/mol) = -12.22

! Template reaction: R_Addition_MultipleBond ! Flux pairs: CH3(4), C5H10(58); C4H7(28), C5H10(58); ! Exact match found for rate rule [Cds-CsH_Cds-HH;CsJ-HHH] CH3(4)+C4H7(28)=C5H10(58) 1.000e+04 2.410 7.110

164.

⇔

R_Addition_MultipleBond

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+2.5	+4.4	+5.2	+5.7

Arrhenius(A=(21000,'cm^3/(mol*s)'), n=2.41, Ea=(22.2589,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [Cds-HH_Cds-CsH;CsJ-HHH]""")

H298 (kcal/mol) = -23.63
S298 (cal/mol*K) = -30.36
G298 (kcal/mol) = -14.58

! Template reaction: R_Addition_MultipleBond ! Flux pairs: CH3(4), C5H10(59); C4H7(28), C5H10(59); ! Exact match found for rate rule [Cds-HH_Cds-CsH;CsJ-HHH] CH3(4)+C4H7(28)=C5H10(59) 2.100e+04 2.410 5.320

165.

⇔

R_Recombination

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+7.5	+7.5	+7.5	+7.5

Arrhenius(A=(3.37e+13,'cm^3/(mol*s)','*|/',2), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), comment="""Exact match found for rate rule [C_methyl;C_rad/H2/Cs]""")

H298 (kcal/mol) = -88.82
S298 (cal/mol*K) = -40.37
G298 (kcal/mol) = -76.79

! Template reaction: R_Recombination ! Flux pairs: CH3(4), C5H10(29); C4H7(28), C5H10(29); ! Exact match found for rate rule [C_methyl;C_rad/H2/Cs] CH3(4)+C4H7(28)=C5H10(29) 3.370e+13 0.000 0.000

167.

⇔

Disproportionation

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+6.9	+6.8	+6.7	+6.7

H298 (kcal/mol) = -65.07
S298 (cal/mol*K) = -10.82
G298 (kcal/mol) = -61.85

! Template reaction: Disproportionation ! Flux pairs: C2H5(5), C2H4(8); C4H7(28), C4H8(27); ! Exact match found for rate rule [C_rad/H2/Cs;Cmethyl_Csrad] ! Multiplied by reaction path degeneracy 3 C2H5(5)+C4H7(28)=C2H4(8)+C4H8(27) 6.900e+13 -0.350 0.000

168.

⇔

Disproportionation

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+7.1	+7.2	+7.3	+7.4

Arrhenius(A=(945354,'m^3/(mol*s)'), n=0.419405, Ea=(0.273952,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [Y_rad;C/H2/Nd_Csrad] Multiplied by reaction path degeneracy 8""")

H298 (kcal/mol) = -67.84
S298 (cal/mol*K) = -5.76
G298 (kcal/mol) = -66.13

! Template reaction: Disproportionation ! Flux pairs: C2H4(9), C2H5(5); C4H8(16), C4H7(28); ! Estimated using an average for rate rule [Y_rad;C/H2/Nd_Csrad] ! Multiplied by reaction path degeneracy 8 C2H4(9)+C4H8(16)=C2H5(5)+C4H7(28) 9.454e+11 0.419 0.065

169.

⇔

Disproportionation

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+7.0	+6.9	+6.9	+6.9

H298 (kcal/mol) = -65.19
S298 (cal/mol*K) = -8.86
G298 (kcal/mol) = -62.56

! Template reaction: Disproportionation ! Flux pairs: C2H4(9), C2H5(5); C4H8(57), C4H7(28); ! Estimated using an average for rate rule [Y_rad;Cmethyl_Csrad] ! Multiplied by reaction path degeneracy 6 C2H4(9)+C4H8(57)=C2H5(5)+C4H7(28) 3.336e+13 -0.192 -0.001

170.

⇔

H_Abstraction

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+1.9	+4.1	+5.2	+6.0

Arrhenius(A=(1.866e-10,'m^3/(mol*s)'), n=4.87, Ea=(14.644,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [C/H3/Cs;Cd_Cd\H2_rad/Cs] for rate rule [C/H3/Cs\H3;Cd_Cd\H2_rad/Cs] Multiplied by reaction path degeneracy 6""")

H298 (kcal/mol) = -7.90
S298 (cal/mol*K) = 2.98
G298 (kcal/mol) = -8.79

! Template reaction: H_Abstraction ! Flux pairs: ethane(1), C2H5(5); C4H6(55), C4H7(28); ! Estimated using template [C/H3/Cs;Cd_Cd\H2_rad/Cs] for rate rule [C/H3/Cs\H3;Cd_Cd\H2_rad/Cs] ! Multiplied by reaction path degeneracy 6 C4H6(55)+ethane(1)=C2H5(5)+C4H7(28) 1.866e-04 4.870 3.500

171.

⇔

H_Abstraction

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+2.9	+4.9	+5.9	+6.6

Arrhenius(A=(0.04248,'cm^3/(mol*s)'), n=4.34, Ea=(14.2256,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Estimated using template [C/H3/Cs;Cd_pri_rad] for rate rule [C/H3/Cs\H3;Cd_Cd\H\Cs_pri_rad] Multiplied by reaction path degeneracy 6""")

H298 (kcal/mol) = -10.10
S298 (cal/mol*K) = 3.40
G298 (kcal/mol) = -11.11

! Template reaction: H_Abstraction ! Flux pairs: ethane(1), C2H5(5); C4H6(34), C4H7(28); ! Estimated using template [C/H3/Cs;Cd_pri_rad] for rate rule [C/H3/Cs\H3;Cd_Cd\H\Cs_pri_rad] ! Multiplied by reaction path degeneracy 6 C4H6(34)+ethane(1)=C2H5(5)+C4H7(28) 4.248e-02 4.340 3.400

172.

⇔

R_Addition_MultipleBond

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+0.7	+2.8	+3.7	+4.2

Arrhenius(A=(1020,'cm^3/(mol*s)'), n=2.41, Ea=(27.3634,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [Cds-CsH_Cds-HH;CsJ-CsHH]""")

H298 (kcal/mol) = -20.25
S298 (cal/mol*K) = -38.31
G298 (kcal/mol) = -8.83

! Template reaction: R_Addition_MultipleBond ! Flux pairs: C2H5(5), C6H12(60); C4H7(28), C6H12(60); ! Exact match found for rate rule [Cds-CsH_Cds-HH;CsJ-CsHH] C2H5(5)+C4H7(28)=C6H12(60) 1.020e+03 2.410 6.540

173.

⇔

R_Addition_MultipleBond

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+1.8	+3.5	+4.3	+4.8

Arrhenius(A=(2130,'cm^3/(mol*s)'), n=2.41, Ea=(19.874,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [Cds-HH_Cds-CsH;CsJ-CsHH]""")

H298 (kcal/mol) = -22.26
S298 (cal/mol*K) = -34.44
G298 (kcal/mol) = -12.00

! Template reaction: R_Addition_MultipleBond ! Flux pairs: C2H5(5), C6H12(61); C4H7(28), C6H12(61); ! Exact match found for rate rule [Cds-HH_Cds-CsH;CsJ-CsHH] C2H5(5)+C4H7(28)=C6H12(61) 2.130e+03 2.410 4.750

174.

⇔

R_Recombination

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+7.1	+7.1	+7.1	+7.1

Arrhenius(A=(1.15e+13,'cm^3/(mol*s)','*|/',2), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1200,'K'), comment="""Exact match found for rate rule [C_rad/H2/Cs;C_rad/H2/Cs]""")

H298 (kcal/mol) = -87.45
S298 (cal/mol*K) = -44.45
G298 (kcal/mol) = -74.21

! Template reaction: R_Recombination ! Flux pairs: C2H5(5), C6H12(62); C4H7(28), C6H12(62); ! Exact match found for rate rule [C_rad/H2/Cs;C_rad/H2/Cs] C2H5(5)+C4H7(28)=C6H12(62) 1.150e+13 0.000 0.000

175.

⇔

Disproportionation

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+6.8	+6.7	+6.6	+6.6

Arrhenius(A=(4.6e+13,'cm^3/(mol*s)','*|/',1.7), n=-0.32, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""Exact match found for rate rule [C_methyl;C/H2/Nd_Csrad] Multiplied by reaction path degeneracy 4""")

H298 (kcal/mol) = -71.55
S298 (cal/mol*K) = -5.62
G298 (kcal/mol) = -69.88

! Template reaction: Disproportionation ! Flux pairs: CH3(4), C(3); C4H8(16), C4H7(28); ! Exact match found for rate rule [C_methyl;C/H2/Nd_Csrad] ! Multiplied by reaction path degeneracy 4 C4H8(16)+CH3(4)=C(3)+C4H7(28) 4.600e+13 -0.320 0.000

176.

⇔

Disproportionation

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+7.0	+6.8	+6.7	+6.6

Arrhenius(A=(6.57e+14,'cm^3/(mol*s)','*|/',1.1), n=-0.68, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""Exact match found for rate rule [C_methyl;Cmethyl_Csrad] Multiplied by reaction path degeneracy 3""")

H298 (kcal/mol) = -68.90
S298 (cal/mol*K) = -8.71
G298 (kcal/mol) = -66.31

! Template reaction: Disproportionation ! Flux pairs: CH3(4), C(3); C4H8(57), C4H7(28); ! Exact match found for rate rule [C_methyl;Cmethyl_Csrad] ! Multiplied by reaction path degeneracy 3 CH3(4)+C4H8(57)=C(3)+C4H7(28) 6.570e+14 -0.680 0.000

177.

⇔

H_Abstraction

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	-0.7	+2.6	+4.0	+4.9

H298 (kcal/mol) = -3.71
S298 (cal/mol*K) = 1.52
G298 (kcal/mol) = -4.16

! Template reaction: H_Abstraction ! Flux pairs: CH3(4), C(3); C4H8(27), C4H7(28); ! Exact match found for rate rule [C/H3/Cs;C_methyl] ! Multiplied by reaction path degeneracy 3 CH3(4)+C4H8(27)=C(3)+C4H7(28) 2.244e-05 4.990 8.000

179.

⇔

H_Abstraction

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+2.5	+5.2	+6.5	+7.2

Arrhenius(A=(0.386,'cm^3/(mol*s)'), n=4.34, Ea=(26.3592,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [Cd/H/NonDeC;H_rad]""")

H298 (kcal/mol) = 4.79
S298 (cal/mol*K) = 5.62
G298 (kcal/mol) = 3.12

! Template reaction: H_Abstraction ! Flux pairs: H(6), H2(12); C4H7(28), C4H6(55); ! Exact match found for rate rule [Cd/H/NonDeC;H_rad] H(6)+C4H7(28)=H2(12)+C4H6(55) 3.860e-01 4.340 6.300

180.

⇔

H_Abstraction

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+4.9	+5.5	+6.0	+6.3

Arrhenius(A=(0.00013755,'m^3/(mol*s)'), n=3.04, Ea=(-5.1254,'kJ/mol'), T0=(1,'K'), comment="""Estimated using average of templates [X_H;Cd_Cd\H\Cs_pri_rad] + [H2;Cd_pri_rad] for rate rule [H2;Cd_Cd\H\Cs_pri_rad] Multiplied by reaction path degeneracy 2""")

H298 (kcal/mol) = -6.99
S298 (cal/mol*K) = -5.20
G298 (kcal/mol) = -5.44

! Template reaction: H_Abstraction ! Flux pairs: H2(12), H(6); C4H6(34), C4H7(28); ! Estimated using average of templates [X_H;Cd_Cd\H\Cs_pri_rad] + [H2;Cd_pri_rad] for rate rule [H2;Cd_Cd\H\Cs_pri_rad] ! Multiplied by reaction path degeneracy 2 C4H6(34)+H2(12)=H(6)+C4H7(28) 1.375e+02 3.040 -1.225

181.

⇔

R_Addition_MultipleBond

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+5.7	+6.7	+7.1	+7.4

Arrhenius(A=(1.17e+08,'cm^3/(mol*s)'), n=1.68, Ea=(8.49352,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), comment="""Exact match found for rate rule [Cds-CsH_Cds-HH;HJ]""")

H298 (kcal/mol) = -33.26
S298 (cal/mol*K) = -23.69
G298 (kcal/mol) = -26.20

! Template reaction: R_Addition_MultipleBond ! Flux pairs: H(6), C4H8(16); C4H7(28), C4H8(16); ! Exact match found for rate rule [Cds-CsH_Cds-HH;HJ] H(6)+C4H7(28)=C4H8(16) 1.170e+08 1.680 2.030

182.

⇔

R_Addition_MultipleBond

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+6.5	+7.1	+7.4	+7.6

Arrhenius(A=(3.36e+08,'cm^3/(mol*s)'), n=1.56, Ea=(2.5104,'kJ/mol'), T0=(1,'K'), comment="""Cds-HH_Cds-CsH;HJ from training reaction 10 Exact match found for rate rule [Cds-HH_Cds-CsH;HJ]""")

H298 (kcal/mol) = -35.91
S298 (cal/mol*K) = -20.60
G298 (kcal/mol) = -29.77

! Template reaction: R_Addition_MultipleBond ! Flux pairs: H(6), C4H8(57); C4H7(28), C4H8(57); ! Cds-HH_Cds-CsH;HJ from training reaction 10 ! Exact match found for rate rule [Cds-HH_Cds-CsH;HJ] H(6)+C4H7(28)=C4H8(57) 3.360e+08 1.560 0.600

183.

⇔

R_Recombination

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+8.0	+8.0	+8.0	+8.0

Arrhenius(A=(1e+14,'cm^3/(mol*s)','+|-',1e+13), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), comment="""Exact match found for rate rule [H_rad;C_rad/H2/Cs]""")

H298 (kcal/mol) = -101.10
S298 (cal/mol*K) = -30.83
G298 (kcal/mol) = -91.91

! Template reaction: R_Recombination ! Flux pairs: H(6), C4H8(27); C4H7(28), C4H8(27); ! Exact match found for rate rule [H_rad;C_rad/H2/Cs] H(6)+C4H7(28)=C4H8(27) 1.000e+14 0.000 0.000

184.

⇔

Disproportionation

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+6.7	+6.7	+6.7	+6.7

Arrhenius(A=(4.84e+12,'cm^3/(mol*s)','*|/',3), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""Exact match found for rate rule [Cd_pri_rad;C/H2/Nd_Csrad] Multiplied by reaction path degeneracy 4""")

H298 (kcal/mol) = -77.94
S298 (cal/mol*K) = -7.87
G298 (kcal/mol) = -75.60

! Template reaction: Disproportionation ! Flux pairs: C2H3(13), C4H7(28); C4H8(16), C2H4(8); ! Exact match found for rate rule [Cd_pri_rad;C/H2/Nd_Csrad] ! Multiplied by reaction path degeneracy 4 C2H3(13)+C4H8(16)=C2H4(8)+C4H7(28) 4.840e+12 0.000 0.000

185.

⇔

Disproportionation

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+6.8	+6.6	+6.4	+6.3

Arrhenius(A=(4.56e+14,'cm^3/(mol*s)','*|/',1.5), n=-0.7, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""Exact match found for rate rule [Cd_pri_rad;Cmethyl_Csrad] Multiplied by reaction path degeneracy 3""")

H298 (kcal/mol) = -75.29
S298 (cal/mol*K) = -10.96
G298 (kcal/mol) = -72.03

! Template reaction: Disproportionation ! Flux pairs: C2H3(13), C4H7(28); C4H8(57), C2H4(8); ! Exact match found for rate rule [Cd_pri_rad;Cmethyl_Csrad] ! Multiplied by reaction path degeneracy 3 C2H3(13)+C4H8(57)=C2H4(8)+C4H7(28) 4.560e+14 -0.700 0.000

186.

⇔

Disproportionation

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+6.7	+6.6	+6.6	+6.6

H298 (kcal/mol) = -36.16
S298 (cal/mol*K) = 2.11
G298 (kcal/mol) = -36.79

! Template reaction: Disproportionation ! Flux pairs: C4H6(54), C4H7(28); C2H5(5), C2H4(8); ! Estimated using an average for rate rule [Y_rad;Cmethyl_Csrad] ! Multiplied by reaction path degeneracy 3 C2H5(5)+C4H6(54)=C2H4(8)+C4H7(28) 1.668e+13 -0.192 -0.001

187.

⇔

Disproportionation

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+6.8	+6.6	+6.4	+6.3

H298 (kcal/mol) = -75.17
S298 (cal/mol*K) = -8.79
G298 (kcal/mol) = -72.55

! Template reaction: Disproportionation ! Flux pairs: C4H6(34), C4H7(28); C2H5(5), C2H4(8); ! Exact match found for rate rule [Cd_pri_rad;Cmethyl_Csrad] ! Multiplied by reaction path degeneracy 3 C4H6(34)+C2H5(5)=C2H4(8)+C4H7(28) 4.560e+14 -0.700 0.000

188.

⇔

H_Abstraction

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+1.5	+3.6	+4.7	+5.4

H298 (kcal/mol) = -10.10
S298 (cal/mol*K) = -0.73
G298 (kcal/mol) = -9.88

! Template reaction: H_Abstraction ! Flux pairs: C2H3(13), C2H4(8); C4H8(27), C4H7(28); ! Exact match found for rate rule [C/H3/Cs;Cd_Cd\H2_pri_rad] ! Multiplied by reaction path degeneracy 3 C2H3(13)+C4H8(27)=C2H4(8)+C4H7(28) 5.400e-04 4.550 3.500

189.

⇔

R_Addition_MultipleBond

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+1.8	+3.7	+4.6	+5.1

H298 (kcal/mol) = -22.38
S298 (cal/mol*K) = -33.63
G298 (kcal/mol) = -12.36

! Template reaction: R_Addition_MultipleBond ! Flux pairs: C2H4(8), C6H11(63); C4H7(28), C6H11(63); ! Exact match found for rate rule [Cds-HH_Cds-HH;CsJ-CsHH] ! Multiplied by reaction path degeneracy 2 C2H4(8)+C4H7(28)=C6H11(63) 3.980e+03 2.440 5.370

190.

⇔

1,4_Linear_birad_scission

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+13.0	+13.0	+13.0	+13.0

Arrhenius(A=(1e+13,'s^-1'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [RJJ] Multiplied by reaction path degeneracy 2""")

H298 (kcal/mol) = -42.81
S298 (cal/mol*K) = 23.62
G298 (kcal/mol) = -49.85

! Template reaction: 1,4_Linear_birad_scission ! Flux pairs: C6H11(64), C2H4(8); C6H11(64), C4H7(28); ! Exact match found for rate rule [RJJ] ! Multiplied by reaction path degeneracy 2 C6H11(64)=C2H4(8)+C4H7(28) 1.000e+13 0.000 0.000

191.

⇔

1,4_Linear_birad_scission

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+13.3	+13.3	+13.3	+13.3

Arrhenius(A=(2e+13,'s^-1'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [RJJ] Multiplied by reaction path degeneracy 4""")

H298 (kcal/mol) = -44.82
S298 (cal/mol*K) = 27.49
G298 (kcal/mol) = -53.02

! Template reaction: 1,4_Linear_birad_scission ! Flux pairs: C6H11(65), C2H4(8); C6H11(65), C4H7(28); ! Exact match found for rate rule [RJJ] ! Multiplied by reaction path degeneracy 4 C6H11(65)=C2H4(8)+C4H7(28) 2.000e+13 0.000 0.000

192.

⇔

2+2_cycloaddition_Cd

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	-13.2	-3.6	-0.5	+1.1

Arrhenius(A=(8.304e+11,'cm^3/(mol*s)'), n=0, Ea=(182.924,'kJ/mol'), T0=(1,'K'), Tmin=(723,'K'), Tmax=(786,'K'), comment="""Estimated using template [db;doublebond] for rate rule [db_2H_2H;mb_db_HNd_2H] Multiplied by reaction path degeneracy 12""")

H298 (kcal/mol) = -18.03
S298 (cal/mol*K) = -42.44
G298 (kcal/mol) = -5.38

! Template reaction: 2+2_cycloaddition_Cd ! Flux pairs: C2H4(8), C6H11(66); C4H7(28), C6H11(66); ! Estimated using template [db;doublebond] for rate rule [db_2H_2H;mb_db_HNd_2H] ! Multiplied by reaction path degeneracy 12 C2H4(8)+C4H7(28)=C6H11(66) 8.304e+11 0.000 43.720

193.

⇔

Disproportionation

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+7.2	+7.2	+7.2	+7.2

Arrhenius(A=(1.448e+13,'cm^3/(mol*s)','*|/',2), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""Exact match found for rate rule [H_rad;C/H2/Nd_Csrad] Multiplied by reaction path degeneracy 8""")

H298 (kcal/mol) = -70.95
S298 (cal/mol*K) = 0.09
G298 (kcal/mol) = -70.98

! Template reaction: Disproportionation ! Flux pairs: H(6), H2(12); C4H8(16), C4H7(28); ! Exact match found for rate rule [H_rad;C/H2/Nd_Csrad] ! Multiplied by reaction path degeneracy 8 C4H8(16)+H(6)=H2(12)+C4H7(28) 1.448e+13 0.000 0.000

194.

⇔

Disproportionation

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+7.3	+7.3	+7.3	+7.3

Arrhenius(A=(2.166e+13,'cm^3/(mol*s)','*|/',2), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""Exact match found for rate rule [H_rad;Cmethyl_Csrad] Multiplied by reaction path degeneracy 6""")

H298 (kcal/mol) = -68.30
S298 (cal/mol*K) = -3.00
G298 (kcal/mol) = -67.41

! Template reaction: Disproportionation ! Flux pairs: H(6), H2(12); C4H8(57), C4H7(28); ! Exact match found for rate rule [H_rad;Cmethyl_Csrad] ! Multiplied by reaction path degeneracy 6 H(6)+C4H8(57)=H2(12)+C4H7(28) 2.166e+13 0.000 0.000

195.

⇔

H_Abstraction

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+3.1	+5.7	+6.7	+7.4

H298 (kcal/mol) = -3.11
S298 (cal/mol*K) = 7.23
G298 (kcal/mol) = -5.26

! Template reaction: H_Abstraction ! Flux pairs: H(6), H2(12); C4H8(27), C4H7(28); ! Exact match found for rate rule [C/H3/Cs;H_rad] ! Multiplied by reaction path degeneracy 3 H(6)+C4H8(27)=H2(12)+C4H7(28) 3.090e+03 3.240 7.100

196.

⇔

Disproportionation

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+6.5	+6.5	+6.5	+6.5

Arrhenius(A=(2.9e+12,'cm^3/(mol*s)','*|/',1.4), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""Estimated using template [C_rad/H2/Cs;Cpri_Rrad] for rate rule [C_rad/H2/Cs;C/H2/De_Csrad] Multiplied by reaction path degeneracy 2""")

H298 (kcal/mol) = -71.80
S298 (cal/mol*K) = -15.21
G298 (kcal/mol) = -67.27

! Template reaction: Disproportionation ! Flux pairs: C3H7(14), CCC(10); C4H7(28), C4H6(30); ! Estimated using template [C_rad/H2/Cs;Cpri_Rrad] for rate rule [C_rad/H2/Cs;C/H2/De_Csrad] ! Multiplied by reaction path degeneracy 2 C3H7(14)+C4H7(28)=C4H6(30)+CCC(10) 2.900e+12 0.000 0.000

197.

⇔

Disproportionation

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+6.5	+6.5	+6.5	+6.5

H298 (kcal/mol) = -68.01
S298 (cal/mol*K) = -8.90
G298 (kcal/mol) = -65.36

! Template reaction: Disproportionation ! Flux pairs: C3H7(14), C3H6(18); C4H7(28), C4H8(27); ! Exact match found for rate rule [C_rad/H2/Cs;C/H2/Nd_Csrad] ! Multiplied by reaction path degeneracy 2 C3H7(14)+C4H7(28)=C3H6(18)+C4H8(27) 2.900e+12 0.000 0.000

198.

⇔

Disproportionation

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+6.8	+6.9	+7.0	+7.1

Arrhenius(A=(472677,'m^3/(mol*s)'), n=0.419405, Ea=(0.273952,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [Y_rad;C/H2/Nd_Csrad] Multiplied by reaction path degeneracy 4""")

H298 (kcal/mol) = -65.19
S298 (cal/mol*K) = -8.24
G298 (kcal/mol) = -62.74

! Template reaction: Disproportionation ! Flux pairs: C3H6(20), C3H7(14); C4H8(16), C4H7(28); ! Estimated using an average for rate rule [Y_rad;C/H2/Nd_Csrad] ! Multiplied by reaction path degeneracy 4 C3H6(20)+C4H8(16)=C3H7(14)+C4H7(28) 4.727e+11 0.419 0.065

199.

⇔

Disproportionation

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+6.7	+6.6	+6.6	+6.6

H298 (kcal/mol) = -62.54
S298 (cal/mol*K) = -11.33
G298 (kcal/mol) = -59.17

! Template reaction: Disproportionation ! Flux pairs: C3H6(20), C3H7(14); C4H8(57), C4H7(28); ! Estimated using an average for rate rule [Y_rad;Cmethyl_Csrad] ! Multiplied by reaction path degeneracy 3 C3H6(20)+C4H8(57)=C3H7(14)+C4H7(28) 1.668e+13 -0.192 -0.001

200.

⇔

Disproportionation

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+7.1	+7.1	+7.1	+7.1

Arrhenius(A=(1.16e+13,'cm^3/(mol*s)','*|/',1.4), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""Exact match found for rate rule [C_rad/H2/Cs;C/H2/Nd_Csrad] Multiplied by reaction path degeneracy 8""")

H298 (kcal/mol) = -67.84
S298 (cal/mol*K) = -5.76
G298 (kcal/mol) = -66.13

! Template reaction: Disproportionation ! Flux pairs: C3H6(21), C3H7(14); C4H8(16), C4H7(28); ! Exact match found for rate rule [C_rad/H2/Cs;C/H2/Nd_Csrad] ! Multiplied by reaction path degeneracy 8 C4H8(16)+C3H6(21)=C3H7(14)+C4H7(28) 1.160e+13 0.000 0.000

201.

⇔

Disproportionation

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+7.2	+7.1	+7.0	+7.0

H298 (kcal/mol) = -65.19
S298 (cal/mol*K) = -8.86
G298 (kcal/mol) = -62.56

! Template reaction: Disproportionation ! Flux pairs: C3H6(21), C3H7(14); C4H8(57), C4H7(28); ! Exact match found for rate rule [C_rad/H2/Cs;Cmethyl_Csrad] ! Multiplied by reaction path degeneracy 6 C3H6(21)+C4H8(57)=C3H7(14)+C4H7(28) 1.380e+14 -0.350 0.000

202.

⇔

H_Abstraction

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	-0.6	+2.8	+4.2	+5.1

Arrhenius(A=(0.00552,'cm^3/(mol*s)'), n=4.34, Ea=(38.4928,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [C/H3/Cs;C_rad/H2/Cs] Multiplied by reaction path degeneracy 6""")

H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 1.38
G298 (kcal/mol) = -0.41

! Template reaction: H_Abstraction ! Flux pairs: C3H6(21), C3H7(14); C4H8(27), C4H7(28); ! Exact match found for rate rule [C/H3/Cs;C_rad/H2/Cs] ! Multiplied by reaction path degeneracy 6 C3H6(21)+C4H8(27)=C3H7(14)+C4H7(28) 5.520e-03 4.340 9.200

203.

⇔

H_Abstraction

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	-1.4	+2.0	+3.5	+4.4

Arrhenius(A=(0.00128,'cm^3/(mol*s)'), n=4.34, Ea=(40.5848,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [Cd/H/NonDeC;C_rad/H2/Cs]""")

H298 (kcal/mol) = 7.90
S298 (cal/mol*K) = -2.98
G298 (kcal/mol) = 8.79

! Template reaction: H_Abstraction ! Flux pairs: C3H7(14), CCC(10); C4H7(28), C4H6(55); ! Exact match found for rate rule [Cd/H/NonDeC;C_rad/H2/Cs] C3H7(14)+C4H7(28)=CCC(10)+C4H6(55) 1.280e-03 4.340 9.700

204.

⇔

H_Abstraction

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+1.9	+4.1	+5.2	+6.0

Arrhenius(A=(1.866e-10,'m^3/(mol*s)'), n=4.87, Ea=(14.644,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [C/H3/Cs\H2\Cs;Cd_rad] for rate rule [C/H3/Cs\H2\Cs;Cd_Cd\H\Cs_pri_rad] Multiplied by reaction path degeneracy 6""")

H298 (kcal/mol) = -10.10
S298 (cal/mol*K) = 3.40
G298 (kcal/mol) = -11.11

! Template reaction: H_Abstraction ! Flux pairs: CCC(10), C3H7(14); C4H6(34), C4H7(28); ! Estimated using template [C/H3/Cs\H2\Cs;Cd_rad] for rate rule [C/H3/Cs\H2\Cs;Cd_Cd\H\Cs_pri_rad] ! Multiplied by reaction path degeneracy 6 C4H6(34)+CCC(10)=C3H7(14)+C4H7(28) 1.866e-04 4.870 3.500

205.

⇔

R_Addition_MultipleBond

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+0.7	+2.8	+3.7	+4.2

Arrhenius(A=(1020,'cm^3/(mol*s)'), n=2.41, Ea=(27.3634,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [Cds-CsH_Cds-HH;CsJ-CsHH]""")

H298 (kcal/mol) = -20.25
S298 (cal/mol*K) = -38.31
G298 (kcal/mol) = -8.83

! Template reaction: R_Addition_MultipleBond ! Flux pairs: C3H7(14), C7H14(67); C4H7(28), C7H14(67); ! Exact match found for rate rule [Cds-CsH_Cds-HH;CsJ-CsHH] C3H7(14)+C4H7(28)=C7H14(67) 1.020e+03 2.410 6.540

206.

⇔

R_Addition_MultipleBond

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+1.8	+3.5	+4.3	+4.8

Arrhenius(A=(2130,'cm^3/(mol*s)'), n=2.41, Ea=(19.874,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [Cds-HH_Cds-CsH;CsJ-CsHH]""")

H298 (kcal/mol) = -22.26
S298 (cal/mol*K) = -34.44
G298 (kcal/mol) = -12.00

! Template reaction: R_Addition_MultipleBond ! Flux pairs: C3H7(14), C7H14(68); C4H7(28), C7H14(68); ! Exact match found for rate rule [Cds-HH_Cds-CsH;CsJ-CsHH] C3H7(14)+C4H7(28)=C7H14(68) 2.130e+03 2.410 4.750

207.

⇔

R_Recombination

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+7.1	+7.1	+7.1	+7.1

Arrhenius(A=(1.15e+13,'cm^3/(mol*s)','*|/',2), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1200,'K'), comment="""Exact match found for rate rule [C_rad/H2/Cs;C_rad/H2/Cs]""")

H298 (kcal/mol) = -87.45
S298 (cal/mol*K) = -44.45
G298 (kcal/mol) = -74.21

! Template reaction: R_Recombination ! Flux pairs: C3H7(14), C7H14(69); C4H7(28), C7H14(69); ! Exact match found for rate rule [C_rad/H2/Cs;C_rad/H2/Cs] C3H7(14)+C4H7(28)=C7H14(69) 1.150e+13 0.000 0.000

209.

⇔

Disproportionation

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+5.9	+6.2	+6.5	+6.7

H298 (kcal/mol) = -66.75
S298 (cal/mol*K) = -12.00
G298 (kcal/mol) = -63.18

! Template reaction: Disproportionation ! Flux pairs: C2H3(13), C#C(25); C4H7(28), C4H8(27); ! Estimated using template [Cs_rad;CH_d_Rrad] for rate rule [C_rad/H2/Cs;Cd_Cdrad] ! Multiplied by reaction path degeneracy 2 C2H3(13)+C4H7(28)=C4H8(27)+C#C(25) 2.277e+06 1.870 -1.110

210.

⇔

Disproportionation

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+7.1	+7.2	+7.3	+7.4

H298 (kcal/mol) = -77.94
S298 (cal/mol*K) = -3.74
G298 (kcal/mol) = -76.83

! Template reaction: Disproportionation ! Flux pairs: C2H2(26), C4H7(28); C4H8(16), C2H3(13); ! Estimated using an average for rate rule [Y_rad;C/H2/Nd_Csrad] ! Multiplied by reaction path degeneracy 8 C4H8(16)+C2H2(26)=C2H3(13)+C4H7(28) 9.454e+11 0.419 0.065

211.

⇔

Disproportionation

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+7.0	+6.9	+6.9	+6.9

H298 (kcal/mol) = -75.29
S298 (cal/mol*K) = -6.83
G298 (kcal/mol) = -73.26

! Template reaction: Disproportionation ! Flux pairs: C2H2(26), C4H7(28); C4H8(57), C2H3(13); ! Estimated using an average for rate rule [Y_rad;Cmethyl_Csrad] ! Multiplied by reaction path degeneracy 6 C4H8(57)+C2H2(26)=C2H3(13)+C4H7(28) 3.336e+13 -0.192 -0.001

212.

⇔

H_Abstraction

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+0.0	+3.4	+4.8	+5.6

Arrhenius(A=(0.00142848,'m^3/(mol*s)'), n=2.92848, Ea=(47.9901,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [C/H3/Cs;Y_rad] Multiplied by reaction path degeneracy 6""")

H298 (kcal/mol) = -10.10
S298 (cal/mol*K) = 3.40
G298 (kcal/mol) = -11.11

! Template reaction: H_Abstraction ! Flux pairs: C2H2(26), C2H3(13); C4H8(27), C4H7(28); ! Estimated using an average for rate rule [C/H3/Cs;Y_rad] ! Multiplied by reaction path degeneracy 6 C4H8(27)+C2H2(26)=C2H3(13)+C4H7(28) 1.428e+03 2.928 11.470

213.

⇔

H_Abstraction

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	-0.9	+2.3	+3.6	+4.4

Arrhenius(A=(0.842,'cm^3/(mol*s)','*|/',6), n=3.5, Ea=(40.4593,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""Estimated using template [Cd/H/NonDeC;Cd_pri_rad] for rate rule [Cd/H/NonDeC;Cd_Cd\H2_pri_rad]""")

H298 (kcal/mol) = -2.20
S298 (cal/mol*K) = -2.33
G298 (kcal/mol) = -1.50

! Template reaction: H_Abstraction ! Flux pairs: C2H3(13), C2H4(8); C4H7(28), C4H6(55); ! Estimated using template [Cd/H/NonDeC;Cd_pri_rad] for rate rule [Cd/H/NonDeC;Cd_Cd\H2_pri_rad] C2H3(13)+C4H7(28)=C2H4(8)+C4H6(55) 8.420e-01 3.500 9.670

214.

⇔

H_Abstraction

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+1.6	+4.3	+5.5	+6.2

Arrhenius(A=(0.037,'cm^3/(mol*s)'), n=4.34, Ea=(25.5224,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Estimated using template [Cd_pri;Cd_pri_rad] for rate rule [Cd/H2/NonDeC;Cd_Cd\H\Cs_pri_rad] Multiplied by reaction path degeneracy 4""")

H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 2.75
G298 (kcal/mol) = -0.82

! Template reaction: H_Abstraction ! Flux pairs: C2H4(8), C2H3(13); C4H6(34), C4H7(28); ! Estimated using template [Cd_pri;Cd_pri_rad] for rate rule [Cd/H2/NonDeC;Cd_Cd\H\Cs_pri_rad] ! Multiplied by reaction path degeneracy 4 C4H6(34)+C2H4(8)=C2H3(13)+C4H7(28) 3.700e-02 4.340 6.100

215.

⇔

R_Addition_MultipleBond

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+2.9	+4.4	+5.0	+5.4

Arrhenius(A=(6870,'cm^3/(mol*s)'), n=2.41, Ea=(13.7235,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [Cds-CsH_Cds-HH;CdsJ-H]""")

H298 (kcal/mol) = -34.47
S298 (cal/mol*K) = -36.74
G298 (kcal/mol) = -23.52

! Template reaction: R_Addition_MultipleBond ! Flux pairs: C2H3(13), C6H10(70); C4H7(28), C6H10(70); ! Exact match found for rate rule [Cds-CsH_Cds-HH;CdsJ-H] C2H3(13)+C4H7(28)=C6H10(70) 6.870e+03 2.410 3.280

216.

⇔

R_Addition_MultipleBond

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+4.0	+5.1	+5.6	+6.0

Arrhenius(A=(14400,'cm^3/(mol*s)'), n=2.41, Ea=(6.23416,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [Cds-HH_Cds-CsH;CdsJ-H]""")

H298 (kcal/mol) = -35.13
S298 (cal/mol*K) = -32.87
G298 (kcal/mol) = -25.33

! Template reaction: R_Addition_MultipleBond ! Flux pairs: C2H3(13), C6H10(71); C4H7(28), C6H10(71); ! Exact match found for rate rule [Cds-HH_Cds-CsH;CdsJ-H] C2H3(13)+C4H7(28)=C6H10(71) 1.440e+04 2.410 1.490

217.

⇔

R_Recombination

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+7.6	+7.6	+7.6	+7.7

Arrhenius(A=(2.06324e+07,'m^3/(mol*s)'), n=0.097125, Ea=(-0.585237,'kJ/mol'), T0=(1,'K'), comment="""Estimated using average of templates [Y_rad;C_rad/H2/Cs] + [Cd_pri_rad;Cs_rad] for rate rule [Cd_pri_rad;C_rad/H2/Cs]""")

H298 (kcal/mol) = -100.32
S298 (cal/mol*K) = -44.25
G298 (kcal/mol) = -87.14

! Template reaction: R_Recombination ! Flux pairs: C2H3(13), C6H10(72); C4H7(28), C6H10(72); ! Estimated using average of templates [Y_rad;C_rad/H2/Cs] + [Cd_pri_rad;Cs_rad] for rate rule [Cd_pri_rad;C_rad/H2/Cs] C2H3(13)+C4H7(28)=C6H10(72) 2.063e+13 0.097 -0.140

218.

⇔

Disproportionation

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+5.5	+5.8	+6.0	+6.1

H298 (kcal/mol) = -37.84
S298 (cal/mol*K) = 0.93
G298 (kcal/mol) = -38.12

! Template reaction: Disproportionation ! Flux pairs: C4H6(54), C4H7(28); C2H3(13), C#C(25); ! Estimated using average of templates [Y_rad_birad_trirad_quadrad;Cd_Cdrad] + [Y_rad;CH_d_Rrad] for rate rule [Y_rad;Cd_Cdrad] ! Multiplied by reaction path degeneracy 2 C2H3(13)+C4H6(54)=C4H7(28)+C#C(25) 1.295e+11 0.321 1.090

219.

⇔

Disproportionation

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+6.4	+6.8	+7.0	+7.2

Arrhenius(A=(6.44737,'m^3/(mol*s)'), n=1.90225, Ea=(-4.73001,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [Y_rad;CH_d_Rrad] for rate rule [Cd_pri_rad;Cd_Cdrad] Multiplied by reaction path degeneracy 2""")

H298 (kcal/mol) = -76.85
S298 (cal/mol*K) = -9.98
G298 (kcal/mol) = -73.88

! Template reaction: Disproportionation ! Flux pairs: C4H6(34), C4H7(28); C2H3(13), C#C(25); ! Estimated using template [Y_rad;CH_d_Rrad] for rate rule [Cd_pri_rad;Cd_Cdrad] ! Multiplied by reaction path degeneracy 2 C4H6(34)+C2H3(13)=C4H7(28)+C#C(25) 6.447e+06 1.902 -1.131

220.

⇔

H_Abstraction

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+6.3	+6.3	+6.3	+6.3

Arrhenius(A=(1.806e+12,'cm^3/(mol*s)','*|/',3), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Estimated using template [C/H3/Cs;Ct_rad] for rate rule [C/H3/Cs;Ct_rad/Ct] Multiplied by reaction path degeneracy 3""")

H298 (kcal/mol) = -31.60
S298 (cal/mol*K) = -0.07
G298 (kcal/mol) = -31.58

! Template reaction: H_Abstraction ! Flux pairs: C2H(31), C#C(25); C4H8(27), C4H7(28); ! Estimated using template [C/H3/Cs;Ct_rad] for rate rule [C/H3/Cs;Ct_rad/Ct] ! Multiplied by reaction path degeneracy 3 C2H(31)+C4H8(27)=C4H7(28)+C#C(25) 1.806e+12 0.000 0.000

221.

⇔

R_Addition_MultipleBond

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+1.9	+4.0	+4.9	+5.4

H298 (kcal/mol) = -23.47
S298 (cal/mol*K) = -32.90
G298 (kcal/mol) = -13.67

! Template reaction: R_Addition_MultipleBond ! Flux pairs: C#C(25), C6H9(73); C4H7(28), C6H9(73); ! Exact match found for rate rule [Ct-H_Ct-H;CsJ-CsHH] ! Multiplied by reaction path degeneracy 2 C4H7(28)+C#C(25)=C6H9(73) 1.360e+04 2.410 6.200

222.

⇔

1,4_Linear_birad_scission

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+13.0	+13.0	+13.0	+13.0

Arrhenius(A=(1e+13,'s^-1'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [RJJ] Multiplied by reaction path degeneracy 2""")

H298 (kcal/mol) = -41.72
S298 (cal/mol*K) = 22.89
G298 (kcal/mol) = -48.55

! Template reaction: 1,4_Linear_birad_scission ! Flux pairs: C6H9(74), C#C(25); C6H9(74), C4H7(28); ! Exact match found for rate rule [RJJ] ! Multiplied by reaction path degeneracy 2 C6H9(74)=C4H7(28)+C#C(25) 1.000e+13 0.000 0.000

223.

⇔

1,4_Linear_birad_scission

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+13.0	+13.0	+13.0	+13.0

Arrhenius(A=(1e+13,'s^-1'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [RJJ] Multiplied by reaction path degeneracy 2""")

H298 (kcal/mol) = -42.38
S298 (cal/mol*K) = 26.76
G298 (kcal/mol) = -50.36

! Template reaction: 1,4_Linear_birad_scission ! Flux pairs: C6H9(75), C#C(25); C6H9(75), C4H7(28); ! Exact match found for rate rule [RJJ] ! Multiplied by reaction path degeneracy 2 C6H9(75)=C4H7(28)+C#C(25) 1.000e+13 0.000 0.000

225.

⇔

Disproportionation

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+5.6	+5.9	+6.2	+6.4

Arrhenius(A=(1.13842,'m^3/(mol*s)'), n=1.87, Ea=(-4.64424,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [Cs_rad;CH_d_Rrad] for rate rule [C_rad/H2/Cs;Cd_Cdrad]""")

H298 (kcal/mol) = -68.46
S298 (cal/mol*K) = -9.34
G298 (kcal/mol) = -65.68

! Template reaction: Disproportionation ! Flux pairs: C3H5(32), C#CC(38); C4H7(28), C4H8(27); ! Estimated using template [Cs_rad;CH_d_Rrad] for rate rule [C_rad/H2/Cs;Cd_Cdrad] C3H5(32)+C4H7(28)=C#CC(38)+C4H8(27) 1.138e+06 1.870 -1.110

226.

⇔

Disproportionation

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+6.8	+6.8	+6.8	+6.8

Arrhenius(A=(5.8e+12,'cm^3/(mol*s)','*|/',3), n=0, Ea=(-0.54392,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""Exact match found for rate rule [C_rad/H2/Cd;C/H2/Nd_Csrad] Multiplied by reaction path degeneracy 4""")

H298 (kcal/mol) = -48.34
S298 (cal/mol*K) = -4.52
G298 (kcal/mol) = -47.00

! Template reaction: Disproportionation ! Flux pairs: C3H4(41), C4H7(28); C4H8(16), C3H5(32); ! Exact match found for rate rule [C_rad/H2/Cd;C/H2/Nd_Csrad] ! Multiplied by reaction path degeneracy 4 C3H4(41)+C4H8(16)=C3H5(32)+C4H7(28) 5.800e+12 0.000 -0.130

227.

⇔

Disproportionation

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+6.9	+6.8	+6.7	+6.7

H298 (kcal/mol) = -45.69
S298 (cal/mol*K) = -7.61
G298 (kcal/mol) = -43.43

! Template reaction: Disproportionation ! Flux pairs: C3H4(41), C4H7(28); C4H8(57), C3H5(32); ! Exact match found for rate rule [C_rad/H2/Cd;Cmethyl_Csrad] ! Multiplied by reaction path degeneracy 3 C3H4(41)+C4H8(57)=C3H5(32)+C4H7(28) 6.870e+13 -0.350 -0.130

228.

⇔

H_Abstraction

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+0.5	+3.0	+4.1	+4.9

H298 (kcal/mol) = -19.50
S298 (cal/mol*K) = -2.62
G298 (kcal/mol) = -18.72

! Template reaction: H_Abstraction ! Flux pairs: C3H5(32), C3H4(41); C4H7(28), C4H8(27); ! Estimated using an average for rate rule [C/H3/OneDe;C_rad/H2/Cs] ! Multiplied by reaction path degeneracy 3 C3H5(32)+C4H7(28)=C3H4(41)+C4H8(27) 6.331e-04 4.436 5.225

229.

⇔

H_Abstraction

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	-0.3	+3.1	+4.5	+5.3

Arrhenius(A=(0.000714241,'m^3/(mol*s)'), n=2.92848, Ea=(47.9901,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [C/H3/Cs;Y_rad] Multiplied by reaction path degeneracy 3""")

H298 (kcal/mol) = -7.90
S298 (cal/mol*K) = 1.61
G298 (kcal/mol) = -8.38

! Template reaction: H_Abstraction ! Flux pairs: C3H4(42), C3H5(32); C4H8(27), C4H7(28); ! Estimated using an average for rate rule [C/H3/Cs;Y_rad] ! Multiplied by reaction path degeneracy 3 C3H4(42)+C4H8(27)=C3H5(32)+C4H7(28) 7.142e+02 2.928 11.470

230.

⇔

H_Abstraction

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	-0.9	+2.3	+3.6	+4.4

H298 (kcal/mol) = -2.20
S298 (cal/mol*K) = 0.42
G298 (kcal/mol) = -2.33

! Template reaction: H_Abstraction ! Flux pairs: C3H5(32), C3H6(18); C4H7(28), C4H6(55); ! Estimated using template [Cd/H/NonDeC;Cd_pri_rad] for rate rule [Cd/H/NonDeC;Cd_Cd\H\Cs_pri_rad] C3H5(32)+C4H7(28)=C3H6(18)+C4H6(55) 8.420e-01 3.500 9.670

231.

⇔

H_Abstraction

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+1.3	+4.0	+5.2	+5.9

Arrhenius(A=(0.0185,'cm^3/(mol*s)'), n=4.34, Ea=(25.5224,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Estimated using template [Cd_pri;Cd_pri_rad] for rate rule [Cd/H2/NonDeC;Cd_Cd\H\Cs_pri_rad] Multiplied by reaction path degeneracy 2""")

H298 (kcal/mol) = -0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = -0.00

! Template reaction: H_Abstraction ! Flux pairs: C3H5(32), C3H6(18); C4H7(28), C4H6(34); ! Estimated using template [Cd_pri;Cd_pri_rad] for rate rule [Cd/H2/NonDeC;Cd_Cd\H\Cs_pri_rad] ! Multiplied by reaction path degeneracy 2 C3H5(32)+C4H7(28)=C4H6(34)+C3H6(18) 1.850e-02 4.340 6.100

232.

⇔

R_Addition_MultipleBond

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+2.9	+4.4	+5.0	+5.4

Arrhenius(A=(6870,'cm^3/(mol*s)'), n=2.41, Ea=(13.7235,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [Cds-CsH_Cds-HH;CdsJ-H]""")

H298 (kcal/mol) = -34.47
S298 (cal/mol*K) = -36.74
G298 (kcal/mol) = -23.52

! Template reaction: R_Addition_MultipleBond ! Flux pairs: C3H5(32), C7H12(76); C4H7(28), C7H12(76); ! Exact match found for rate rule [Cds-CsH_Cds-HH;CdsJ-H] C3H5(32)+C4H7(28)=C7H12(76) 6.870e+03 2.410 3.280

233.

⇔

R_Addition_MultipleBond

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+4.0	+5.1	+5.6	+6.0

Arrhenius(A=(14400,'cm^3/(mol*s)'), n=2.41, Ea=(6.23416,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [Cds-HH_Cds-CsH;CdsJ-H]""")

H298 (kcal/mol) = -35.13
S298 (cal/mol*K) = -32.87
G298 (kcal/mol) = -25.33

! Template reaction: R_Addition_MultipleBond ! Flux pairs: C3H5(32), C7H12(77); C4H7(28), C7H12(77); ! Exact match found for rate rule [Cds-HH_Cds-CsH;CdsJ-H] C3H5(32)+C4H7(28)=C7H12(77) 1.440e+04 2.410 1.490

234.

⇔

R_Recombination

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+7.6	+7.6	+7.6	+7.7

H298 (kcal/mol) = -100.32
S298 (cal/mol*K) = -42.87
G298 (kcal/mol) = -87.55

! Template reaction: R_Recombination ! Flux pairs: C3H5(32), C7H12(78); C4H7(28), C7H12(78); ! Estimated using average of templates [Y_rad;C_rad/H2/Cs] + [Cd_pri_rad;Cs_rad] for rate rule [Cd_pri_rad;C_rad/H2/Cs] C3H5(32)+C4H7(28)=C7H12(78) 2.063e+13 0.097 -0.140

235.

⇔

Disproportionation

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+6.5	+6.5	+6.5	+6.5

H298 (kcal/mol) = -71.80
S298 (cal/mol*K) = -13.84
G298 (kcal/mol) = -67.68

! Template reaction: Disproportionation ! Flux pairs: C4H7(28), C4H8(27); C4H7(28), C4H6(30); ! Estimated using template [C_rad/H2/Cs;Cpri_Rrad] for rate rule [C_rad/H2/Cs;C/H2/De_Csrad] ! Multiplied by reaction path degeneracy 2 C4H7(28)+C4H7(28)=C4H6(30)+C4H8(27) 2.900e+12 0.000 0.000

236.

⇔

Disproportionation

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+6.8	+6.9	+7.0	+7.1

H298 (kcal/mol) = -38.93
S298 (cal/mol*K) = 5.79
G298 (kcal/mol) = -40.66

! Template reaction: Disproportionation ! Flux pairs: C4H6(54), C4H7(28); C4H8(16), C4H7(28); ! Estimated using an average for rate rule [Y_rad;C/H2/Nd_Csrad] ! Multiplied by reaction path degeneracy 4 C4H8(16)+C4H6(54)=C4H7(28)+C4H7(28) 4.727e+11 0.419 0.065

237.

⇔

Disproportionation

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+6.7	+6.6	+6.6	+6.6

H298 (kcal/mol) = -36.28
S298 (cal/mol*K) = 2.70
G298 (kcal/mol) = -37.09

! Template reaction: Disproportionation ! Flux pairs: C4H6(54), C4H7(28); C4H8(57), C4H7(28); ! Estimated using an average for rate rule [Y_rad;Cmethyl_Csrad] ! Multiplied by reaction path degeneracy 3 C4H6(54)+C4H8(57)=C4H7(28)+C4H7(28) 1.668e+13 -0.192 -0.001

238.

⇔

Disproportionation

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+6.7	+6.7	+6.7	+6.7

H298 (kcal/mol) = -77.94
S298 (cal/mol*K) = -5.12
G298 (kcal/mol) = -76.42

! Template reaction: Disproportionation ! Flux pairs: C4H6(34), C4H7(28); C4H8(16), C4H7(28); ! Exact match found for rate rule [Cd_pri_rad;C/H2/Nd_Csrad] ! Multiplied by reaction path degeneracy 4 C4H6(34)+C4H8(16)=C4H7(28)+C4H7(28) 4.840e+12 0.000 0.000

239.

⇔

Disproportionation

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+6.8	+6.6	+6.4	+6.3

H298 (kcal/mol) = -75.29
S298 (cal/mol*K) = -8.21
G298 (kcal/mol) = -72.85

! Template reaction: Disproportionation ! Flux pairs: C4H6(34), C4H7(28); C4H8(57), C4H7(28); ! Exact match found for rate rule [Cd_pri_rad;Cmethyl_Csrad] ! Multiplied by reaction path degeneracy 3 C4H6(34)+C4H8(57)=C4H7(28)+C4H7(28) 4.560e+14 -0.700 0.000

240.

⇔

H_Abstraction

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	-1.4	+2.0	+3.5	+4.4

Arrhenius(A=(0.00128,'cm^3/(mol*s)'), n=4.34, Ea=(40.5848,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [Cd/H/NonDeC;C_rad/H2/Cs]""")

H298 (kcal/mol) = 7.90
S298 (cal/mol*K) = -1.61
G298 (kcal/mol) = 8.38

! Template reaction: H_Abstraction ! Flux pairs: C4H7(28), C4H6(55); C4H7(28), C4H8(27); ! Exact match found for rate rule [Cd/H/NonDeC;C_rad/H2/Cs] C4H7(28)+C4H7(28)=C4H6(55)+C4H8(27) 1.280e-03 4.340 9.700

241.

⇔

H_Abstraction

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+2.6	+4.6	+5.6	+6.3

H298 (kcal/mol) = -10.10
S298 (cal/mol*K) = 2.03
G298 (kcal/mol) = -10.70

! Template reaction: H_Abstraction ! Flux pairs: C4H6(34), C4H7(28); C4H8(27), C4H7(28); ! Estimated using template [C/H3/Cs;Cd_pri_rad] for rate rule [C/H3/Cs;Cd_Cd\H\Cs_pri_rad] ! Multiplied by reaction path degeneracy 3 C4H6(34)+C4H8(27)=C4H7(28)+C4H7(28) 2.124e-02 4.340 3.400

242.

⇔

R_Addition_MultipleBond

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+0.7	+2.8	+3.7	+4.2

Arrhenius(A=(1020,'cm^3/(mol*s)'), n=2.41, Ea=(27.3634,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [Cds-CsH_Cds-HH;CsJ-CsHH]""")

H298 (kcal/mol) = -20.25
S298 (cal/mol*K) = -38.31
G298 (kcal/mol) = -8.83

! Template reaction: R_Addition_MultipleBond ! Flux pairs: C4H7(28), C8H14(79); C4H7(28), C8H14(79); ! Exact match found for rate rule [Cds-CsH_Cds-HH;CsJ-CsHH] C4H7(28)+C4H7(28)=C8H14(79) 1.020e+03 2.410 6.540

243.

⇔

R_Addition_MultipleBond

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+1.8	+3.5	+4.3	+4.8

Arrhenius(A=(2130,'cm^3/(mol*s)'), n=2.41, Ea=(19.874,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [Cds-HH_Cds-CsH;CsJ-CsHH]""")

H298 (kcal/mol) = -22.26
S298 (cal/mol*K) = -34.44
G298 (kcal/mol) = -12.00

! Template reaction: R_Addition_MultipleBond ! Flux pairs: C4H7(28), C8H14(80); C4H7(28), C8H14(80); ! Exact match found for rate rule [Cds-HH_Cds-CsH;CsJ-CsHH] C4H7(28)+C4H7(28)=C8H14(80) 2.130e+03 2.410 4.750

244.

⇔

1,4_Linear_birad_scission

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+13.0	+13.0	+13.0	+13.0

Arrhenius(A=(1e+13,'s^-1'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [RJJ] Multiplied by reaction path degeneracy 2""")

H298 (kcal/mol) = -42.93
S298 (cal/mol*K) = 25.82
G298 (kcal/mol) = -50.63

! Template reaction: 1,4_Linear_birad_scission ! Flux pairs: C8H14(81), C4H7(28); C8H14(81), C4H7(28); ! Exact match found for rate rule [RJJ] ! Multiplied by reaction path degeneracy 2 C8H14(81)=C4H7(28)+C4H7(28) 1.000e+13 0.000 0.000

245.

⇔

1,4_Linear_birad_scission

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+13.0	+13.0	+13.0	+13.0

Arrhenius(A=(1e+13,'s^-1'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [RJJ] Multiplied by reaction path degeneracy 2""")

H298 (kcal/mol) = -44.94
S298 (cal/mol*K) = 28.31
G298 (kcal/mol) = -53.38

! Template reaction: 1,4_Linear_birad_scission ! Flux pairs: C8H14(82), C4H7(28); C8H14(82), C4H7(28); ! Exact match found for rate rule [RJJ] ! Multiplied by reaction path degeneracy 2 C8H14(82)=C4H7(28)+C4H7(28) 1.000e+13 0.000 0.000

246.

⇔

1,4_Linear_birad_scission

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+13.0	+13.0	+13.0	+13.0

Arrhenius(A=(1e+13,'s^-1'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [RJJ] Multiplied by reaction path degeneracy 2""")

H298 (kcal/mol) = -46.95
S298 (cal/mol*K) = 33.55
G298 (kcal/mol) = -56.95

! Template reaction: 1,4_Linear_birad_scission ! Flux pairs: C8H14(83), C4H7(28); C8H14(83), C4H7(28); ! Exact match found for rate rule [RJJ] ! Multiplied by reaction path degeneracy 2 C8H14(83)=C4H7(28)+C4H7(28) 1.000e+13 0.000 0.000

247.

⇔

2+2_cycloaddition_Cd

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	-14.0	-4.4	-1.2	+0.4

Arrhenius(A=(1.384e+11,'cm^3/(mol*s)'), n=0, Ea=(182.924,'kJ/mol'), T0=(1,'K'), Tmin=(723,'K'), Tmax=(786,'K'), comment="""Estimated using template [db;doublebond] for rate rule [db_2H_HNd;mb_db_HNd_2H] Multiplied by reaction path degeneracy 2""")

H298 (kcal/mol) = -17.50
S298 (cal/mol*K) = -48.80
G298 (kcal/mol) = -2.96

! Template reaction: 2+2_cycloaddition_Cd ! Flux pairs: C4H7(28), C8H14(84); C4H7(28), C8H14(84); ! Estimated using template [db;doublebond] for rate rule [db_2H_HNd;mb_db_HNd_2H] ! Multiplied by reaction path degeneracy 2 C4H7(28)+C4H7(28)=C8H14(84) 1.384e+11 0.000 43.720

248.

⇔

2+2_cycloaddition_Cd

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	-14.0	-4.4	-1.2	+0.4

Arrhenius(A=(1.384e+11,'cm^3/(mol*s)'), n=0, Ea=(182.924,'kJ/mol'), T0=(1,'K'), Tmin=(723,'K'), Tmax=(786,'K'), comment="""Estimated using template [db;doublebond] for rate rule [db_2H_HNd;mb_db_2H_HNd] Multiplied by reaction path degeneracy 2""")

H298 (kcal/mol) = -17.50
S298 (cal/mol*K) = -48.80
G298 (kcal/mol) = -2.96

! Template reaction: 2+2_cycloaddition_Cd ! Flux pairs: C4H7(28), C8H14(85); C4H7(28), C8H14(85); ! Estimated using template [db;doublebond] for rate rule [db_2H_HNd;mb_db_2H_HNd] ! Multiplied by reaction path degeneracy 2 C4H7(28)+C4H7(28)=C8H14(85) 1.384e+11 0.000 43.720

249.

⇔

R_Recombination

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+7.1	+7.1	+7.1	+7.1

Arrhenius(A=(1.15e+13,'cm^3/(mol*s)','*|/',2), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1200,'K'), comment="""Exact match found for rate rule [C_rad/H2/Cs;C_rad/H2/Cs]""")

H298 (kcal/mol) = -87.45
S298 (cal/mol*K) = -45.82
G298 (kcal/mol) = -73.80

! Template reaction: R_Recombination ! Flux pairs: C4H7(28), C8H14(86); C4H7(28), C8H14(86); ! Exact match found for rate rule [C_rad/H2/Cs;C_rad/H2/Cs] C4H7(28)+C4H7(28)=C8H14(86) 1.150e+13 0.000 0.000

250.

⇔

R_Addition_MultipleBond

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+5.1	+6.2	+6.7	+7.0

Arrhenius(A=(7.2e+07,'cm^3/(mol*s)'), n=1.64, Ea=(11.1294,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [Cds-CsCs_Cds-HH;HJ]""")

H298 (kcal/mol) = -45.54
S298 (cal/mol*K) = -21.28
G298 (kcal/mol) = -39.19

! Template reaction: R_Addition_MultipleBond ! Flux pairs: C4H6(87), C4H7(50); H(6), C4H7(50); ! Exact match found for rate rule [Cds-CsCs_Cds-HH;HJ] H(6)+C4H6(87)=C4H7(50) 7.200e+07 1.640 2.660

251.

⇔

1+2_Cycloaddition

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+8.0	+7.7	+7.6	+7.5

Arrhenius(A=(5.36e+09,'m^3/(mol*s)'), n=-0.669667, Ea=(-0.407382,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [carbene;mb_db] Multiplied by reaction path degeneracy 4""")

H298 (kcal/mol) = -88.72
S298 (cal/mol*K) = -36.53
G298 (kcal/mol) = -77.84

! Template reaction: 1+2_Cycloaddition ! Flux pairs: C3H5(40), C4H7(50); CH2(2), C4H7(50); ! Estimated using an average for rate rule [carbene;mb_db] ! Multiplied by reaction path degeneracy 4 C3H5(40)+CH2(2)=C4H7(50) 5.360e+15 -0.670 -0.097

252.

⇔

intra_H_migration

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	-7.9	+2.4	+5.9	+7.7

Arrhenius(A=(1.14e+10,'s^-1'), n=0.81, Ea=(192.882,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [R2H_S;C_rad_out_2H;Cs_H_out_Cs2_cy3]""")

H298 (kcal/mol) = -4.60
S298 (cal/mol*K) = 1.52
G298 (kcal/mol) = -5.05

! Template reaction: intra_H_migration ! Flux pairs: C4H7(50), C4H7(88); ! Exact match found for rate rule [R2H_S;C_rad_out_2H;Cs_H_out_Cs2_cy3] C4H7(50)=C4H7(88) 1.140e+10 0.810 46.100

253.

⇔

intra_H_migration

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	-5.7	+3.9	+7.3	+9.0

Arrhenius(A=(2.67539e+07,'s^-1'), n=1.84, Ea=(172.799,'kJ/mol'), T0=(1,'K'), comment="""Estimated using average of templates [R3H_SS;C_rad_out_H/NonDeC;Cs_H_out_2H] + [R3H_SS_Cs;C_rad_out_1H;Cs_H_out_2H] + [R3H_SS_Cs;C_rad_out_H/NonDeC;Cs_H_out] for rate rule [R3H_SS_Cs;C_rad_out_H/NonDeC;Cs_H_out_2H] Multiplied by reaction path degeneracy 6""")

H298 (kcal/mol) = -4.90
S298 (cal/mol*K) = -0.79
G298 (kcal/mol) = -4.66

! Template reaction: intra_H_migration ! Flux pairs: C4H7(89), C4H7(50); ! Estimated using average of templates [R3H_SS;C_rad_out_H/NonDeC;Cs_H_out_2H] + [R3H_SS_Cs;C_rad_out_1H;Cs_H_out_2H] + ! [R3H_SS_Cs;C_rad_out_H/NonDeC;Cs_H_out] for rate rule [R3H_SS_Cs;C_rad_out_H/NonDeC;Cs_H_out_2H] ! Multiplied by reaction path degeneracy 6 C4H7(89)=C4H7(50) 2.675e+07 1.840 41.300

254.

⇔

R_Recombination

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+7.3	+7.3	+7.3	+7.3

Arrhenius(A=(1.14178e+07,'m^3/(mol*s)'), n=0.0622222, Ea=(-1.02276,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [Y_rad;H_rad]""")

H298 (kcal/mol) = -96.50
S298 (cal/mol*K) = -32.66
G298 (kcal/mol) = -86.77

! Template reaction: R_Recombination ! Flux pairs: C4H6(90), C4H7(50); H(6), C4H7(50); ! Estimated using an average for rate rule [Y_rad;H_rad] H(6)+C4H6(90)=C4H7(50) 1.142e+13 0.062 -0.244

255.

⇔

R_Recombination

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+7.3	+7.3	+7.3	+7.3

Arrhenius(A=(2e+13,'cm^3/(mol*s)','*|/',3.16), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), comment="""Exact match found for rate rule [C_rad/H/NonDeC;H_rad]""")

H298 (kcal/mol) = -106.00
S298 (cal/mol*K) = -31.93
G298 (kcal/mol) = -96.49

! Template reaction: R_Recombination ! Flux pairs: C4H6(91), C4H7(50); H(6), C4H7(50); ! Exact match found for rate rule [C_rad/H/NonDeC;H_rad] H(6)+C4H6(91)=C4H7(50) 2.000e+13 0.000 0.000

256.

⇔

Birad_recombination

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+13.5	+13.8	+13.9	+14.0

Arrhenius(A=(1.18842e+14,'s^-1'), n=0.0123667, Ea=(5.39457,'kJ/mol'), T0=(1,'K'), comment="""Estimated using average of templates [Rn;Y_rad_out;Cpri_rad_out_2H] + [R3_SS;Y_rad_out;Ypri_rad_out] for rate rule [R3_SS;Y_rad_out;Cpri_rad_out_2H] Multiplied by reaction path degeneracy 2""")

H298 (kcal/mol) = -59.51
S298 (cal/mol*K) = -16.53
G298 (kcal/mol) = -54.59

! Template reaction: Birad_recombination ! Flux pairs: C4H7(56), C4H7(50); ! Estimated using average of templates [Rn;Y_rad_out;Cpri_rad_out_2H] + [R3_SS;Y_rad_out;Ypri_rad_out] for rate rule [R3_SS;Y_rad_out;Cpri_rad_out_2H] ! Multiplied by reaction path degeneracy 2 C4H7(56)=C4H7(50) 1.188e+14 0.012 1.289

257.

⇔

Birad_recombination

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+10.9	+11.4	+11.5	+11.6

Arrhenius(A=(4.43382e+11,'s^-1'), n=0.0476667, Ea=(8.08907,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [Rn;C_rad_out_2H;Cpri_rad_out_2H] for rate rule [R3_SS;C_rad_out_2H;Cpri_rad_out_2H] Multiplied by reaction path degeneracy 6""")

H298 (kcal/mol) = -59.92
S298 (cal/mol*K) = -10.85
G298 (kcal/mol) = -56.69

! Template reaction: Birad_recombination ! Flux pairs: C4H7(92), C4H7(50); ! Estimated using template [Rn;C_rad_out_2H;Cpri_rad_out_2H] for rate rule [R3_SS;C_rad_out_2H;Cpri_rad_out_2H] ! Multiplied by reaction path degeneracy 6 C4H7(92)=C4H7(50) 4.434e+11 0.048 1.933

258.

⇔

H_Abstraction

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+0.1	+3.4	+4.9	+5.9

H298 (kcal/mol) = -0.00
S298 (cal/mol*K) = 1.08
G298 (kcal/mol) = -0.32

! Template reaction: H_Abstraction ! Flux pairs: ethane(1), C2H5(5); C4H7(50), CC1CC1(93); ! Estimated using an average for rate rule [C/H3/Cs\H3;C_rad/H2/Cs] ! Multiplied by reaction path degeneracy 6 C4H7(50)+ethane(1)=C2H5(5)+CC1CC1(93) 1.926e-05 5.280 7.780

259.

⇔

Disproportionation

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+5.9	+5.8	+5.8	+5.7

Arrhenius(A=(6.02e+12,'cm^3/(mol*s)','*|/',2), n=-0.32, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""Exact match found for rate rule [C_methyl;C/H/NdNd_Csrad]""")

H298 (kcal/mol) = -59.27
S298 (cal/mol*K) = -8.04
G298 (kcal/mol) = -56.88

! Template reaction: Disproportionation ! Flux pairs: CH3(4), C(3); C4H7(50), C4H6(87); ! Exact match found for rate rule [C_methyl;C/H/NdNd_Csrad] CH3(4)+C4H7(50)=C(3)+C4H6(87) 6.020e+12 -0.320 0.000

260.

⇔

H_Abstraction

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+4.3	+5.9	+6.7	+7.2

Arrhenius(A=(2850,'cm^3/(mol*s)'), n=3.05, Ea=(13.0666,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Estimated using template [C/H3/Cs;Y_1centerbirad] for rate rule [C/H3/Cs\TwoNonDe;CH2_triplet] Multiplied by reaction path degeneracy 3""")

H298 (kcal/mol) = -9.67
S298 (cal/mol*K) = 3.45
G298 (kcal/mol) = -10.70

! Template reaction: H_Abstraction ! Flux pairs: CH2(7), CH3(4); CC1CC1(93), C4H7(50); ! Estimated using template [C/H3/Cs;Y_1centerbirad] for rate rule [C/H3/Cs\TwoNonDe;CH2_triplet] ! Multiplied by reaction path degeneracy 3 CH2(7)+CC1CC1(93)=CH3(4)+C4H7(50) 2.850e+03 3.050 3.123

261.

⇔

H_Abstraction

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	-2.0	+1.7	+3.3	+4.2

Arrhenius(A=(0.000724,'cm^3/(mol*s)','*|/',2), n=4.4, Ea=(45.1454,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""Exact match found for rate rule [C_methane;C_rad/H/NonDeC] Multiplied by reaction path degeneracy 4""")

H298 (kcal/mol) = -1.19
S298 (cal/mol*K) = -2.61
G298 (kcal/mol) = -0.41

! Template reaction: H_Abstraction ! Flux pairs: C(3), CH3(4); C4H6(91), C4H7(50); ! Exact match found for rate rule [C_methane;C_rad/H/NonDeC] ! Multiplied by reaction path degeneracy 4 C(3)+C4H6(91)=CH3(4)+C4H7(50) 7.240e-04 4.400 10.790

262.

⇔

R_Recombination

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+7.5	+7.5	+7.5	+7.5

Arrhenius(A=(3.37e+13,'cm^3/(mol*s)','*|/',2), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), comment="""Exact match found for rate rule [C_methyl;C_rad/H2/Cs]""")

H298 (kcal/mol) = -88.82
S298 (cal/mol*K) = -40.67
G298 (kcal/mol) = -76.70

! Template reaction: R_Recombination ! Flux pairs: CH3(4), C5H10(94); C4H7(50), C5H10(94); ! Exact match found for rate rule [C_methyl;C_rad/H2/Cs] CH3(4)+C4H7(50)=C5H10(94) 3.370e+13 0.000 0.000

263.

⇔

Disproportionation

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+5.9	+5.9	+5.9	+5.9

Arrhenius(A=(8.43e+11,'cm^3/(mol*s)','*|/',2), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""Exact match found for rate rule [C_rad/H2/Cs;C/H/NdNd_Csrad]""")

H298 (kcal/mol) = -55.56
S298 (cal/mol*K) = -10.93
G298 (kcal/mol) = -52.31

! Template reaction: Disproportionation ! Flux pairs: C2H5(5), ethane(1); C4H7(50), C4H6(87); ! Exact match found for rate rule [C_rad/H2/Cs;C/H/NdNd_Csrad] C2H5(5)+C4H7(50)=C4H6(87)+ethane(1) 8.430e+11 0.000 0.000

264.

⇔

Disproportionation

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+6.9	+6.8	+6.7	+6.7

H298 (kcal/mol) = -65.07
S298 (cal/mol*K) = -11.12
G298 (kcal/mol) = -61.76

! Template reaction: Disproportionation ! Flux pairs: C2H5(5), C2H4(8); C4H7(50), CC1CC1(93); ! Exact match found for rate rule [C_rad/H2/Cs;Cmethyl_Csrad] ! Multiplied by reaction path degeneracy 3 C2H5(5)+C4H7(50)=C2H4(8)+CC1CC1(93) 6.900e+13 -0.350 0.000

265.

⇔

H_Abstraction

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	-0.8	+2.7	+4.1	+5.0

Arrhenius(A=(0.00636,'cm^3/(mol*s)'), n=4.34, Ea=(41.4216,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Estimated using template [C/H3/Cs;C_rad/H/NonDeC] for rate rule [C/H3/Cs\H3;C_rad/H/NonDeC] Multiplied by reaction path degeneracy 6""")

H298 (kcal/mol) = -4.90
S298 (cal/mol*K) = 0.28
G298 (kcal/mol) = -4.98

! Template reaction: H_Abstraction ! Flux pairs: ethane(1), C2H5(5); C4H6(91), C4H7(50); ! Estimated using template [C/H3/Cs;C_rad/H/NonDeC] for rate rule [C/H3/Cs\H3;C_rad/H/NonDeC] ! Multiplied by reaction path degeneracy 6 C4H6(91)+ethane(1)=C2H5(5)+C4H7(50) 6.360e-03 4.340 9.900

266.

⇔

R_Recombination

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+7.1	+7.1	+7.1	+7.1

Arrhenius(A=(1.15e+13,'cm^3/(mol*s)','*|/',2), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1200,'K'), comment="""Exact match found for rate rule [C_rad/H2/Cs;C_rad/H2/Cs]""")

H298 (kcal/mol) = -87.45
S298 (cal/mol*K) = -44.75
G298 (kcal/mol) = -74.12

! Template reaction: R_Recombination ! Flux pairs: C2H5(5), C6H12(95); C4H7(50), C6H12(95); ! Exact match found for rate rule [C_rad/H2/Cs;C_rad/H2/Cs] C2H5(5)+C4H7(50)=C6H12(95) 1.150e+13 0.000 0.000

267.

⇔

H_Abstraction

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	-1.4	+2.6	+4.3	+5.2

H298 (kcal/mol) = 3.71
S298 (cal/mol*K) = -1.82
G298 (kcal/mol) = 4.25

! Template reaction: H_Abstraction ! Flux pairs: C(3), CH3(4); C4H7(50), CC1CC1(93); ! Exact match found for rate rule [C_methane;C_rad/H2/Cs] ! Multiplied by reaction path degeneracy 4 C(3)+C4H7(50)=CH3(4)+CC1CC1(93) 8.640e-02 4.140 12.560

268.

⇔

Disproportionation

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+6.3	+6.3	+6.3	+6.3

Arrhenius(A=(1.808e+12,'cm^3/(mol*s)','*|/',2), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""Exact match found for rate rule [H_rad;C/H/NdNd_Csrad] Multiplied by reaction path degeneracy 2""")

H298 (kcal/mol) = -58.67
S298 (cal/mol*K) = -2.32
G298 (kcal/mol) = -57.98

! Template reaction: Disproportionation ! Flux pairs: H(6), H2(12); C4H7(50), C4H6(87); ! Exact match found for rate rule [H_rad;C/H/NdNd_Csrad] ! Multiplied by reaction path degeneracy 2 H(6)+C4H7(50)=H2(12)+C4H6(87) 1.808e+12 0.000 0.000

269.

⇔

H_Abstraction

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+4.2	+6.3	+7.4	+8.0

Arrhenius(A=(1.356,'cm^3/(mol*s)'), n=4.34, Ea=(15.8992,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [C/H2/NonDeC;H_rad] Multiplied by reaction path degeneracy 4""")

H298 (kcal/mol) = 1.79
S298 (cal/mol*K) = 8.32
G298 (kcal/mol) = -0.69

! Template reaction: H_Abstraction ! Flux pairs: H(6), H2(12); C4H7(50), C4H6(91); ! Exact match found for rate rule [C/H2/NonDeC;H_rad] ! Multiplied by reaction path degeneracy 4 H(6)+C4H7(50)=H2(12)+C4H6(91) 1.356e+00 4.340 3.800

270.

⇔

R_Recombination

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+8.0	+8.0	+8.0	+8.0

Arrhenius(A=(1e+14,'cm^3/(mol*s)','+|-',1e+13), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), comment="""Exact match found for rate rule [H_rad;C_rad/H2/Cs]""")

H298 (kcal/mol) = -101.10
S298 (cal/mol*K) = -31.13
G298 (kcal/mol) = -91.82

! Template reaction: R_Recombination ! Flux pairs: H(6), CC1CC1(93); C4H7(50), CC1CC1(93); ! Exact match found for rate rule [H_rad;C_rad/H2/Cs] H(6)+C4H7(50)=CC1CC1(93) 1.000e+14 0.000 0.000

271.

⇔

Disproportionation

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+6.9	+6.7	+6.6	+6.5

Arrhenius(A=(6.33e+14,'cm^3/(mol*s)','*|/',2), n=-0.7, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""Exact match found for rate rule [C_rad/H/NonDeC;Cmethyl_Csrad] Multiplied by reaction path degeneracy 3""")

H298 (kcal/mol) = -69.97
S298 (cal/mol*K) = -11.91
G298 (kcal/mol) = -66.42

! Template reaction: Disproportionation ! Flux pairs: C4H6(91), C4H7(50); C2H5(5), C2H4(8); ! Exact match found for rate rule [C_rad/H/NonDeC;Cmethyl_Csrad] ! Multiplied by reaction path degeneracy 3 C2H5(5)+C4H6(91)=C2H4(8)+C4H7(50) 6.330e+14 -0.700 0.000

272.

⇔

H_Abstraction

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+1.5	+3.6	+4.7	+5.4

Arrhenius(A=(0.00054,'cm^3/(mol*s)'), n=4.55, Ea=(14.644,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), comment="""Estimated using template [C/H3/Cs;Cd_Cd\H2_pri_rad] for rate rule [C/H3/Cs\TwoNonDe;Cd_Cd\H2_pri_rad] Multiplied by reaction path degeneracy 3""")

H298 (kcal/mol) = -10.10
S298 (cal/mol*K) = -0.43
G298 (kcal/mol) = -9.97

! Template reaction: H_Abstraction ! Flux pairs: C2H3(13), C2H4(8); CC1CC1(93), C4H7(50); ! Estimated using template [C/H3/Cs;Cd_Cd\H2_pri_rad] for rate rule [C/H3/Cs\TwoNonDe;Cd_Cd\H2_pri_rad] ! Multiplied by reaction path degeneracy 3 C2H3(13)+CC1CC1(93)=C2H4(8)+C4H7(50) 5.400e-04 4.550 3.500

273.

⇔

R_Addition_MultipleBond

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+1.8	+3.7	+4.6	+5.1

H298 (kcal/mol) = -22.38
S298 (cal/mol*K) = -33.93
G298 (kcal/mol) = -12.27

! Template reaction: R_Addition_MultipleBond ! Flux pairs: C2H4(8), C6H11(96); C4H7(50), C6H11(96); ! Exact match found for rate rule [Cds-HH_Cds-HH;CsJ-CsHH] ! Multiplied by reaction path degeneracy 2 C2H4(8)+C4H7(50)=C6H11(96) 3.980e+03 2.440 5.370

274.

⇔

H_Abstraction

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	-0.6	+2.6	+4.1	+4.9

H298 (kcal/mol) = 3.11
S298 (cal/mol*K) = -7.53
G298 (kcal/mol) = 5.35

! Template reaction: H_Abstraction ! Flux pairs: H2(12), H(6); C4H7(50), CC1CC1(93); ! Exact match found for rate rule [H2;C_rad/H2/Cs] ! Multiplied by reaction path degeneracy 2 H2(12)+C4H7(50)=H(6)+CC1CC1(93) 3.840e-03 4.340 9.000

275.

⇔

Disproportionation

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+5.9	+5.9	+5.9	+5.9

Arrhenius(A=(8.43e+11,'cm^3/(mol*s)','*|/',2), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""Exact match found for rate rule [C_rad/H2/Cs;C/H/NdNd_Csrad]""")

H298 (kcal/mol) = -55.56
S298 (cal/mol*K) = -10.93
G298 (kcal/mol) = -52.31

! Template reaction: Disproportionation ! Flux pairs: C3H7(14), CCC(10); C4H7(50), C4H6(87); ! Exact match found for rate rule [C_rad/H2/Cs;C/H/NdNd_Csrad] C3H7(14)+C4H7(50)=CCC(10)+C4H6(87) 8.430e+11 0.000 0.000

276.

⇔

Disproportionation

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+6.5	+6.5	+6.5	+6.5

H298 (kcal/mol) = -68.01
S298 (cal/mol*K) = -9.20
G298 (kcal/mol) = -65.27

! Template reaction: Disproportionation ! Flux pairs: C3H7(14), C3H6(18); C4H7(50), CC1CC1(93); ! Exact match found for rate rule [C_rad/H2/Cs;C/H2/Nd_Csrad] ! Multiplied by reaction path degeneracy 2 C3H7(14)+C4H7(50)=C3H6(18)+CC1CC1(93) 2.900e+12 0.000 0.000

277.

⇔

H_Abstraction

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	-0.9	+2.5	+3.9	+4.8

H298 (kcal/mol) = -0.00
S298 (cal/mol*K) = -1.68
G298 (kcal/mol) = 0.50

! Template reaction: H_Abstraction ! Flux pairs: C3H7(14), C3H6(21); C4H7(50), CC1CC1(93); ! Exact match found for rate rule [C/H3/Cs;C_rad/H2/Cs] ! Multiplied by reaction path degeneracy 3 C3H7(14)+C4H7(50)=C3H6(21)+CC1CC1(93) 2.760e-03 4.340 9.200

278.

⇔

H_Abstraction

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+0.2	+3.1	+4.3	+5.1

Arrhenius(A=(0.00368,'cm^3/(mol*s)'), n=4.34, Ea=(29.288,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [C/H2/NonDeC;C_rad/H2/Cs] Multiplied by reaction path degeneracy 4""")

H298 (kcal/mol) = 4.90
S298 (cal/mol*K) = -0.28
G298 (kcal/mol) = 4.98

! Template reaction: H_Abstraction ! Flux pairs: C3H7(14), CCC(10); C4H7(50), C4H6(91); ! Exact match found for rate rule [C/H2/NonDeC;C_rad/H2/Cs] ! Multiplied by reaction path degeneracy 4 C3H7(14)+C4H7(50)=CCC(10)+C4H6(91) 3.680e-03 4.340 7.000

279.

⇔

R_Recombination

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+7.1	+7.1	+7.1	+7.1

Arrhenius(A=(1.15e+13,'cm^3/(mol*s)','*|/',2), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1200,'K'), comment="""Exact match found for rate rule [C_rad/H2/Cs;C_rad/H2/Cs]""")

H298 (kcal/mol) = -87.45
S298 (cal/mol*K) = -44.75
G298 (kcal/mol) = -74.12

! Template reaction: R_Recombination ! Flux pairs: C3H7(14), C7H14(97); C4H7(50), C7H14(97); ! Exact match found for rate rule [C_rad/H2/Cs;C_rad/H2/Cs] C3H7(14)+C4H7(50)=C7H14(97) 1.150e+13 0.000 0.000

280.

⇔

Disproportionation

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+5.9	+5.9	+5.9	+5.9

Arrhenius(A=(8.43e+11,'cm^3/(mol*s)','*|/',4), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""Exact match found for rate rule [Cd_pri_rad;C/H/NdNd_Csrad]""")

H298 (kcal/mol) = -65.66
S298 (cal/mol*K) = -10.28
G298 (kcal/mol) = -62.60

! Template reaction: Disproportionation ! Flux pairs: C2H3(13), C2H4(8); C4H7(50), C4H6(87); ! Exact match found for rate rule [Cd_pri_rad;C/H/NdNd_Csrad] C2H3(13)+C4H7(50)=C2H4(8)+C4H6(87) 8.430e+11 0.000 0.000

281.

⇔

Disproportionation

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+5.9	+6.2	+6.5	+6.7

H298 (kcal/mol) = -66.75
S298 (cal/mol*K) = -12.30
G298 (kcal/mol) = -63.09

! Template reaction: Disproportionation ! Flux pairs: C2H3(13), C#C(25); C4H7(50), CC1CC1(93); ! Estimated using template [Cs_rad;CH_d_Rrad] for rate rule [C_rad/H2/Cs;Cd_Cdrad] ! Multiplied by reaction path degeneracy 2 C2H3(13)+C4H7(50)=CC1CC1(93)+C#C(25) 2.277e+06 1.870 -1.110

282.

⇔

H_Abstraction

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+1.7	+4.3	+5.5	+6.2

Arrhenius(A=(5.76305e-06,'m^3/(mol*s)'), n=3.691, Ea=(29.1416,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [C/H3/Cs\TwoNonDe;Y_rad] Multiplied by reaction path degeneracy 6""")

H298 (kcal/mol) = -10.10
S298 (cal/mol*K) = 3.70
G298 (kcal/mol) = -11.20

! Template reaction: H_Abstraction ! Flux pairs: C2H2(26), C2H3(13); CC1CC1(93), C4H7(50); ! Estimated using an average for rate rule [C/H3/Cs\TwoNonDe;Y_rad] ! Multiplied by reaction path degeneracy 6 CC1CC1(93)+C2H2(26)=C2H3(13)+C4H7(50) 5.763e+00 3.691 6.965

283.

⇔

H_Abstraction

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+2.5	+4.6	+5.6	+6.2

Arrhenius(A=(1.45657e-05,'m^3/(mol*s)'), n=3.5, Ea=(20.2506,'kJ/mol'), T0=(1,'K'), comment="""Estimated using average of templates [C_sec;Cd_Cd\H2_pri_rad] + [C/H2/NonDeC;Cd_pri_rad] for rate rule [C/H2/NonDeC;Cd_Cd\H2_pri_rad] Multiplied by reaction path degeneracy 4""")

H298 (kcal/mol) = -5.20
S298 (cal/mol*K) = 0.37
G298 (kcal/mol) = -5.31

! Template reaction: H_Abstraction ! Flux pairs: C2H3(13), C2H4(8); C4H7(50), C4H6(91); ! Estimated using average of templates [C_sec;Cd_Cd\H2_pri_rad] + [C/H2/NonDeC;Cd_pri_rad] for rate rule [C/H2/NonDeC;Cd_Cd\H2_pri_rad] ! Multiplied by reaction path degeneracy 4 C2H3(13)+C4H7(50)=C2H4(8)+C4H6(91) 1.457e+01 3.500 4.840

284.

⇔

R_Recombination

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+7.6	+7.6	+7.6	+7.7

H298 (kcal/mol) = -100.32
S298 (cal/mol*K) = -43.17
G298 (kcal/mol) = -87.46

! Template reaction: R_Recombination ! Flux pairs: C2H3(13), C6H10(98); C4H7(50), C6H10(98); ! Estimated using average of templates [Y_rad;C_rad/H2/Cs] + [Cd_pri_rad;Cs_rad] for rate rule [Cd_pri_rad;C_rad/H2/Cs] C2H3(13)+C4H7(50)=C6H10(98) 2.063e+13 0.097 -0.140

285.

⇔

Disproportionation

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+5.9	+6.2	+6.5	+6.7

Arrhenius(A=(2.27684,'m^3/(mol*s)'), n=1.87, Ea=(-4.64424,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [Cs_rad;CH_d_Rrad] for rate rule [C_rad/H/NonDeC;Cd_Cdrad] Multiplied by reaction path degeneracy 2""")

H298 (kcal/mol) = -71.65
S298 (cal/mol*K) = -13.10
G298 (kcal/mol) = -67.75

! Template reaction: Disproportionation ! Flux pairs: C4H6(91), C4H7(50); C2H3(13), C#C(25); ! Estimated using template [Cs_rad;CH_d_Rrad] for rate rule [C_rad/H/NonDeC;Cd_Cdrad] ! Multiplied by reaction path degeneracy 2 C2H3(13)+C4H6(91)=C4H7(50)+C#C(25) 2.277e+06 1.870 -1.110

286.

⇔

H_Abstraction

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+6.3	+6.3	+6.3	+6.3

Arrhenius(A=(1.806e+12,'cm^3/(mol*s)','*|/',3), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Estimated using template [C/H3/Cs;Ct_rad] for rate rule [C/H3/Cs\TwoNonDe;Ct_rad/Ct] Multiplied by reaction path degeneracy 3""")

H298 (kcal/mol) = -31.60
S298 (cal/mol*K) = 0.23
G298 (kcal/mol) = -31.67

! Template reaction: H_Abstraction ! Flux pairs: C2H(31), C#C(25); CC1CC1(93), C4H7(50); ! Estimated using template [C/H3/Cs;Ct_rad] for rate rule [C/H3/Cs\TwoNonDe;Ct_rad/Ct] ! Multiplied by reaction path degeneracy 3 C2H(31)+CC1CC1(93)=C4H7(50)+C#C(25) 1.806e+12 0.000 0.000

287.

⇔

R_Addition_MultipleBond

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+1.9	+4.0	+4.9	+5.4

H298 (kcal/mol) = -23.47
S298 (cal/mol*K) = -33.20
G298 (kcal/mol) = -13.58

! Template reaction: R_Addition_MultipleBond ! Flux pairs: C#C(25), C6H9(99); C4H7(50), C6H9(99); ! Exact match found for rate rule [Ct-H_Ct-H;CsJ-CsHH] ! Multiplied by reaction path degeneracy 2 C4H7(50)+C#C(25)=C6H9(99) 1.360e+04 2.410 6.200

288.

⇔

Disproportionation

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+5.9	+5.9	+5.9	+5.9

Arrhenius(A=(8.43e+11,'cm^3/(mol*s)','*|/',4), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""Exact match found for rate rule [Cd_pri_rad;C/H/NdNd_Csrad]""")

H298 (kcal/mol) = -65.66
S298 (cal/mol*K) = -7.53
G298 (kcal/mol) = -63.42

! Template reaction: Disproportionation ! Flux pairs: C3H5(32), C3H6(18); C4H7(50), C4H6(87); ! Exact match found for rate rule [Cd_pri_rad;C/H/NdNd_Csrad] C3H5(32)+C4H7(50)=C3H6(18)+C4H6(87) 8.430e+11 0.000 0.000

289.

⇔

Disproportionation

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+5.6	+5.9	+6.2	+6.4

Arrhenius(A=(1.13842,'m^3/(mol*s)'), n=1.87, Ea=(-4.64424,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [Cs_rad;CH_d_Rrad] for rate rule [C_rad/H2/Cs;Cd_Cdrad]""")

H298 (kcal/mol) = -68.46
S298 (cal/mol*K) = -9.64
G298 (kcal/mol) = -65.59

! Template reaction: Disproportionation ! Flux pairs: C3H5(32), C#CC(38); C4H7(50), CC1CC1(93); ! Estimated using template [Cs_rad;CH_d_Rrad] for rate rule [C_rad/H2/Cs;Cd_Cdrad] C3H5(32)+C4H7(50)=C#CC(38)+CC1CC1(93) 1.138e+06 1.870 -1.110

290.

⇔

H_Abstraction

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+0.5	+3.0	+4.1	+4.9

H298 (kcal/mol) = -19.50
S298 (cal/mol*K) = -2.92
G298 (kcal/mol) = -18.63

! Template reaction: H_Abstraction ! Flux pairs: C3H5(32), C3H4(41); C4H7(50), CC1CC1(93); ! Estimated using an average for rate rule [C/H3/OneDe;C_rad/H2/Cs] ! Multiplied by reaction path degeneracy 3 C3H5(32)+C4H7(50)=C3H4(41)+CC1CC1(93) 6.331e-04 4.436 5.225

291.

⇔

H_Abstraction

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+1.4	+4.0	+5.2	+5.9

Arrhenius(A=(2.88152e-06,'m^3/(mol*s)'), n=3.691, Ea=(29.1416,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [C/H3/Cs\TwoNonDe;Y_rad] Multiplied by reaction path degeneracy 3""")

H298 (kcal/mol) = -7.90
S298 (cal/mol*K) = 1.91
G298 (kcal/mol) = -8.47

! Template reaction: H_Abstraction ! Flux pairs: C3H4(42), C3H5(32); CC1CC1(93), C4H7(50); ! Estimated using an average for rate rule [C/H3/Cs\TwoNonDe;Y_rad] ! Multiplied by reaction path degeneracy 3 C3H4(42)+CC1CC1(93)=C3H5(32)+C4H7(50) 2.882e+00 3.691 6.965

292.

⇔

H_Abstraction

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+1.8	+4.7	+5.9	+6.6

Arrhenius(A=(2040,'cm^3/(mol*s)','*|/',10), n=3.1, Ea=(36.9029,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""Estimated using template [C/H2/NonDeC;Cd_pri_rad] for rate rule [C/H2/NonDeC;Cd_Cd\H\Cs_pri_rad] Multiplied by reaction path degeneracy 4""")

H298 (kcal/mol) = -5.20
S298 (cal/mol*K) = 3.12
G298 (kcal/mol) = -6.13

! Template reaction: H_Abstraction ! Flux pairs: C3H5(32), C3H6(18); C4H7(50), C4H6(91); ! Estimated using template [C/H2/NonDeC;Cd_pri_rad] for rate rule [C/H2/NonDeC;Cd_Cd\H\Cs_pri_rad] ! Multiplied by reaction path degeneracy 4 C3H5(32)+C4H7(50)=C3H6(18)+C4H6(91) 2.040e+03 3.100 8.820

293.

⇔

R_Recombination

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+7.6	+7.6	+7.6	+7.7

H298 (kcal/mol) = -100.32
S298 (cal/mol*K) = -43.17
G298 (kcal/mol) = -87.46

! Template reaction: R_Recombination ! Flux pairs: C3H5(32), C7H12(100); C4H7(50), C7H12(100); ! Estimated using average of templates [Y_rad;C_rad/H2/Cs] + [Cd_pri_rad;Cs_rad] for rate rule [Cd_pri_rad;C_rad/H2/Cs] C3H5(32)+C4H7(50)=C7H12(100) 2.063e+13 0.097 -0.140

294.

⇔

Disproportionation

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+5.9	+5.9	+5.9	+5.9

Arrhenius(A=(8.43e+11,'cm^3/(mol*s)','*|/',2), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""Exact match found for rate rule [C_rad/H2/Cs;C/H/NdNd_Csrad]""")

H298 (kcal/mol) = -55.56
S298 (cal/mol*K) = -9.55
G298 (kcal/mol) = -52.72

! Template reaction: Disproportionation ! Flux pairs: C4H7(28), C4H8(27); C4H7(50), C4H6(87); ! Exact match found for rate rule [C_rad/H2/Cs;C/H/NdNd_Csrad] C4H7(50)+C4H7(28)=C4H6(87)+C4H8(27) 8.430e+11 0.000 0.000

295.

⇔

Disproportionation

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+6.5	+6.5	+6.5	+6.5

H298 (kcal/mol) = -71.80
S298 (cal/mol*K) = -14.14
G298 (kcal/mol) = -67.59

! Template reaction: Disproportionation ! Flux pairs: C4H7(28), C4H6(30); C4H7(50), CC1CC1(93); ! Estimated using template [C_rad/H2/Cs;Cpri_Rrad] for rate rule [C_rad/H2/Cs;C/H2/De_Csrad] ! Multiplied by reaction path degeneracy 2 C4H7(50)+C4H7(28)=C4H6(30)+CC1CC1(93) 2.900e+12 0.000 0.000

296.

⇔

Disproportionation

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+7.4	+7.3	+7.2	+7.2

Arrhenius(A=(2.052e+14,'cm^3/(mol*s)','*|/',2), n=-0.35, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""Exact match found for rate rule [C_rad/H/NonDeC;C/H2/Nd_Csrad] Multiplied by reaction path degeneracy 4""")

H298 (kcal/mol) = -72.74
S298 (cal/mol*K) = -8.24
G298 (kcal/mol) = -70.29

! Template reaction: Disproportionation ! Flux pairs: C4H6(91), C4H7(50); C4H8(16), C4H7(28); ! Exact match found for rate rule [C_rad/H/NonDeC;C/H2/Nd_Csrad] ! Multiplied by reaction path degeneracy 4 C4H8(16)+C4H6(91)=C4H7(50)+C4H7(28) 2.052e+14 -0.350 0.000

297.

⇔

Disproportionation

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+6.9	+6.7	+6.6	+6.5

H298 (kcal/mol) = -70.09
S298 (cal/mol*K) = -11.33
G298 (kcal/mol) = -66.72

! Template reaction: Disproportionation ! Flux pairs: C4H6(91), C4H7(50); C4H8(57), C4H7(28); ! Exact match found for rate rule [C_rad/H/NonDeC;Cmethyl_Csrad] ! Multiplied by reaction path degeneracy 3 C4H6(91)+C4H8(57)=C4H7(50)+C4H7(28) 6.330e+14 -0.700 0.000

298.

⇔

H_Abstraction

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	-1.4	+2.0	+3.5	+4.4

Arrhenius(A=(0.00128,'cm^3/(mol*s)'), n=4.34, Ea=(40.5848,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [Cd/H/NonDeC;C_rad/H2/Cs]""")

H298 (kcal/mol) = 7.90
S298 (cal/mol*K) = -1.91
G298 (kcal/mol) = 8.47

! Template reaction: H_Abstraction ! Flux pairs: C4H7(28), C4H6(55); C4H7(50), CC1CC1(93); ! Exact match found for rate rule [Cd/H/NonDeC;C_rad/H2/Cs] C4H7(50)+C4H7(28)=CC1CC1(93)+C4H6(55) 1.280e-03 4.340 9.700

299.

⇔

H_Abstraction

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+2.6	+4.6	+5.6	+6.3

Arrhenius(A=(0.02124,'cm^3/(mol*s)'), n=4.34, Ea=(14.2256,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Estimated using template [C/H3/Cs;Cd_pri_rad] for rate rule [C/H3/Cs\TwoNonDe;Cd_Cd\H\Cs_pri_rad] Multiplied by reaction path degeneracy 3""")

H298 (kcal/mol) = -10.10
S298 (cal/mol*K) = 2.33
G298 (kcal/mol) = -10.79

! Template reaction: H_Abstraction ! Flux pairs: C4H6(34), C4H7(28); CC1CC1(93), C4H7(50); ! Estimated using template [C/H3/Cs;Cd_pri_rad] for rate rule [C/H3/Cs\TwoNonDe;Cd_Cd\H\Cs_pri_rad] ! Multiplied by reaction path degeneracy 3 C4H6(34)+CC1CC1(93)=C4H7(50)+C4H7(28) 2.124e-02 4.340 3.400

300.

⇔

H_Abstraction

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	-1.1	+2.4	+3.8	+4.7

Arrhenius(A=(0.00318,'cm^3/(mol*s)'), n=4.34, Ea=(41.4216,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [C/H3/Cs;C_rad/H/NonDeC] Multiplied by reaction path degeneracy 3""")

H298 (kcal/mol) = -4.90
S298 (cal/mol*K) = -1.09
G298 (kcal/mol) = -4.57

! Template reaction: H_Abstraction ! Flux pairs: C4H8(27), C4H7(28); C4H6(91), C4H7(50); ! Exact match found for rate rule [C/H3/Cs;C_rad/H/NonDeC] ! Multiplied by reaction path degeneracy 3 C4H6(91)+C4H8(27)=C4H7(50)+C4H7(28) 3.180e-03 4.340 9.900

301.

⇔

R_Addition_MultipleBond

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+0.7	+2.8	+3.7	+4.2

Arrhenius(A=(1020,'cm^3/(mol*s)'), n=2.41, Ea=(27.3634,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [Cds-CsH_Cds-HH;CsJ-CsHH]""")

H298 (kcal/mol) = -21.85
S298 (cal/mol*K) = -38.61
G298 (kcal/mol) = -10.34

! Template reaction: R_Addition_MultipleBond ! Flux pairs: C4H7(28), C8H14(101); C4H7(50), C8H14(101); ! Exact match found for rate rule [Cds-CsH_Cds-HH;CsJ-CsHH] C4H7(50)+C4H7(28)=C8H14(101) 1.020e+03 2.410 6.540

302.

⇔

R_Addition_MultipleBond

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+1.8	+3.5	+4.3	+4.8

Arrhenius(A=(2130,'cm^3/(mol*s)'), n=2.41, Ea=(19.874,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [Cds-HH_Cds-CsH;CsJ-CsHH]""")

H298 (kcal/mol) = -22.26
S298 (cal/mol*K) = -34.74
G298 (kcal/mol) = -11.91

! Template reaction: R_Addition_MultipleBond ! Flux pairs: C4H7(28), C8H14(102); C4H7(50), C8H14(102); ! Exact match found for rate rule [Cds-HH_Cds-CsH;CsJ-CsHH] C4H7(50)+C4H7(28)=C8H14(102) 2.130e+03 2.410 4.750

303.

⇔

R_Recombination

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+7.1	+7.1	+7.1	+7.1

Arrhenius(A=(1.15e+13,'cm^3/(mol*s)','*|/',2), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1200,'K'), comment="""Exact match found for rate rule [C_rad/H2/Cs;C_rad/H2/Cs]""")

H298 (kcal/mol) = -87.45
S298 (cal/mol*K) = -44.75
G298 (kcal/mol) = -74.12

! Template reaction: R_Recombination ! Flux pairs: C4H7(28), C8H14(103); C4H7(50), C8H14(103); ! Exact match found for rate rule [C_rad/H2/Cs;C_rad/H2/Cs] C4H7(50)+C4H7(28)=C8H14(103) 1.150e+13 0.000 0.000

304.

⇔

Disproportionation

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+5.9	+5.9	+5.9	+5.9

Arrhenius(A=(8.43e+11,'cm^3/(mol*s)','*|/',2), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""Exact match found for rate rule [C_rad/H2/Cs;C/H/NdNd_Csrad]""")

H298 (kcal/mol) = -55.56
S298 (cal/mol*K) = -9.85
G298 (kcal/mol) = -52.63

! Template reaction: Disproportionation ! Flux pairs: C4H7(50), CC1CC1(93); C4H7(50), C4H6(87); ! Exact match found for rate rule [C_rad/H2/Cs;C/H/NdNd_Csrad] C4H7(50)+C4H7(50)=C4H6(87)+CC1CC1(93) 8.430e+11 0.000 0.000

305.

⇔

H_Abstraction

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+0.2	+3.1	+4.3	+5.1

H298 (kcal/mol) = 4.90
S298 (cal/mol*K) = 0.79
G298 (kcal/mol) = 4.66

! Template reaction: H_Abstraction ! Flux pairs: C4H7(50), C4H6(91); C4H7(50), CC1CC1(93); ! Exact match found for rate rule [C/H2/NonDeC;C_rad/H2/Cs] ! Multiplied by reaction path degeneracy 4 C4H7(50)+C4H7(50)=C4H6(91)+CC1CC1(93) 3.680e-03 4.340 7.000

306.

⇔

R_Recombination

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+7.1	+7.1	+7.1	+7.1

Arrhenius(A=(1.15e+13,'cm^3/(mol*s)','*|/',2), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1200,'K'), comment="""Exact match found for rate rule [C_rad/H2/Cs;C_rad/H2/Cs]""")

H298 (kcal/mol) = -87.45
S298 (cal/mol*K) = -46.42
G298 (kcal/mol) = -73.62

! Template reaction: R_Recombination ! Flux pairs: C4H7(50), C8H14(104); C4H7(50), C8H14(104); ! Exact match found for rate rule [C_rad/H2/Cs;C_rad/H2/Cs] C4H7(50)+C4H7(50)=C8H14(104) 1.150e+13 0.000 0.000

307.

⇔

Intra_Disproportionation

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	-2.5	+3.4	+5.3	+6.3

Arrhenius(A=(1.87061e+10,'s^-1'), n=-0.305, Ea=(114.537,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [R3;Y_rad_De;XH_Rrad] for rate rule [R3radExo;Y_rad_De;XH_Rrad] Multiplied by reaction path degeneracy 2""")

H298 (kcal/mol) = -81.90
S298 (cal/mol*K) = -11.81
G298 (kcal/mol) = -78.38

! Template reaction: Intra_Disproportionation ! Flux pairs: C4H6(34), C4H6(30); ! Estimated using template [R3;Y_rad_De;XH_Rrad] for rate rule [R3radExo;Y_rad_De;XH_Rrad] ! Multiplied by reaction path degeneracy 2 C4H6(34)=C4H6(30) 1.871e+10 -0.305 27.375

308.

⇔

Intra_Disproportionation

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+7.9	+8.9	+9.3	+9.5

Arrhenius(A=(7.77e+08,'s^-1'), n=0.311, Ea=(17.782,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Estimated using template [R4;Y_rad_De;XH_Rrad_De] for rate rule [R4radEndo;Y_rad_De;XH_Rrad_De] Multiplied by reaction path degeneracy 3""")

H298 (kcal/mol) = -59.29
S298 (cal/mol*K) = -7.97
G298 (kcal/mol) = -56.92

! Template reaction: Intra_Disproportionation ! Flux pairs: C4H6(105), C4H6(30); ! Estimated using template [R4;Y_rad_De;XH_Rrad_De] for rate rule [R4radEndo;Y_rad_De;XH_Rrad_De] ! Multiplied by reaction path degeneracy 3 C4H6(105)=C4H6(30) 7.770e+08 0.311 4.250

309.

⇔

R_Recombination

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+7.5	+7.5	+7.5	+7.5

Arrhenius(A=(3.47851e+07,'m^3/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [Cd_rad;H_rad] for rate rule [Cd_rad/Cd;H_rad]""")

H298 (kcal/mol) = -99.80
S298 (cal/mol*K) = -29.51
G298 (kcal/mol) = -91.01

! Template reaction: R_Recombination ! Flux pairs: C4H5(106), C4H6(30); H(6), C4H6(30); ! Estimated using template [Cd_rad;H_rad] for rate rule [Cd_rad/Cd;H_rad] H(6)+C4H5(106)=C4H6(30) 3.479e+13 0.000 0.000

310.

⇔

R_Recombination

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+8.1	+8.1	+8.1	+8.1

Arrhenius(A=(1.21e+14,'cm^3/(mol*s)','+|-',4.82e+13), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), comment="""Exact match found for rate rule [Cd_pri_rad;H_rad]""")

H298 (kcal/mol) = -111.20
S298 (cal/mol*K) = -30.19
G298 (kcal/mol) = -102.20

! Template reaction: R_Recombination ! Flux pairs: C4H5(36), C4H6(30); H(6), C4H6(30); ! Exact match found for rate rule [Cd_pri_rad;H_rad] C4H5(36)+H(6)=C4H6(30) 1.210e+14 0.000 0.000

311.

⇔

1,2-Birad_to_alkene

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+8.0	+8.0	+8.0	+8.0

Arrhenius(A=(1.002e+08,'s^-1'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [Y_12_01] Multiplied by reaction path degeneracy 2""")

H298 (kcal/mol) = -42.89
S298 (cal/mol*K) = -0.91
G298 (kcal/mol) = -42.62

! Template reaction: 1,2-Birad_to_alkene ! Flux pairs: C4H6(54), C4H6(30); ! Exact match found for rate rule [Y_12_01] ! Multiplied by reaction path degeneracy 2 C4H6(54)=C4H6(30) 1.002e+08 0.000 0.000

313.

⇔

Disproportionation

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+5.4	+5.4	+5.4	+5.4

Arrhenius(A=(269072,'m^3/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), comment="""Estimated using average of templates [Y_rad_birad_trirad_quadrad;C/H2/De_Csrad] + [CH2_triplet;Cpri_Rrad] for rate rule [CH2_triplet;C/H2/De_Csrad] Multiplied by reaction path degeneracy 2""")

H298 (kcal/mol) = -81.47
S298 (cal/mol*K) = -10.69
G298 (kcal/mol) = -78.29

! Template reaction: Disproportionation ! Flux pairs: CH2(7), CH3(4); C4H7(28), C4H6(30); ! Estimated using average of templates [Y_rad_birad_trirad_quadrad;C/H2/De_Csrad] + [CH2_triplet;Cpri_Rrad] for rate rule [CH2_triplet;C/H2/De_Csrad] ! Multiplied by reaction path degeneracy 2 CH2(7)+C4H7(28)=C4H6(30)+CH3(4) 2.691e+11 0.000 0.000

314.

⇔

Disproportionation

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+8.0	+8.0	+8.0	+8.0

Arrhenius(A=(9.03e+13,'cm^3/(mol*s)','*|/',2), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""Estimated using template [CH2_triplet;Cmethyl_Csrad] for rate rule [CH2_triplet;Cmethyl_Csrad/H/Cd] Multiplied by reaction path degeneracy 3""")

H298 (kcal/mol) = -65.46
S298 (cal/mol*K) = -4.30
G298 (kcal/mol) = -64.18

! Template reaction: Disproportionation ! Flux pairs: CH2(7), CH3(4); C4H7(52), C4H6(30); ! Estimated using template [CH2_triplet;Cmethyl_Csrad] for rate rule [CH2_triplet;Cmethyl_Csrad/H/Cd] ! Multiplied by reaction path degeneracy 3 CH2(7)+C4H7(52)=C4H6(30)+CH3(4) 9.030e+13 0.000 0.000

315.

⇔

H_Abstraction

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+0.4	+3.5	+4.8	+5.7

Arrhenius(A=(0.01728,'cm^3/(mol*s)'), n=4.34, Ea=(34.3088,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [Cd/H/Cd;C_methyl] Multiplied by reaction path degeneracy 2""")

H298 (kcal/mol) = -5.01
S298 (cal/mol*K) = 0.19
G298 (kcal/mol) = -5.07

! Template reaction: H_Abstraction ! Flux pairs: CH3(4), C(3); C4H6(30), C4H5(106); ! Exact match found for rate rule [Cd/H/Cd;C_methyl] ! Multiplied by reaction path degeneracy 2 C4H6(30)+CH3(4)=C(3)+C4H5(106) 1.728e-02 4.340 8.200

316.

⇔

H_Abstraction

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+1.6	+4.1	+5.3	+6.1

Arrhenius(A=(0.02236,'cm^3/(mol*s)'), n=4.34, Ea=(23.8488,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [C_methane;Cd_pri_rad] Multiplied by reaction path degeneracy 4""")

H298 (kcal/mol) = -6.39
S298 (cal/mol*K) = -0.87
G298 (kcal/mol) = -6.13

! Template reaction: H_Abstraction ! Flux pairs: C(3), CH3(4); C4H5(36), C4H6(30); ! Exact match found for rate rule [C_methane;Cd_pri_rad] ! Multiplied by reaction path degeneracy 4 C4H5(36)+C(3)=C4H6(30)+CH3(4) 2.236e-02 4.340 5.700

317.

⇔

R_Addition_MultipleBond

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+1.8	+4.1	+5.0	+5.6

Arrhenius(A=(26400,'cm^3/(mol*s)'), n=2.41, Ea=(29.539,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [Cds-CdH_Cds-HH;CsJ-HHH] Multiplied by reaction path degeneracy 2""")

H298 (kcal/mol) = -19.01
S298 (cal/mol*K) = -28.91
G298 (kcal/mol) = -10.39

! Template reaction: R_Addition_MultipleBond ! Flux pairs: CH3(4), C5H9(107); C4H6(30), C5H9(107); ! Exact match found for rate rule [Cds-CdH_Cds-HH;CsJ-HHH] ! Multiplied by reaction path degeneracy 2 C4H6(30)+CH3(4)=C5H9(107) 2.640e+04 2.410 7.060

318.

⇔

R_Addition_MultipleBond

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+4.1	+5.4	+6.0	+6.4

Arrhenius(A=(47200,'cm^3/(mol*s)'), n=2.41, Ea=(10.5437,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [Cds-HH_Cds-CdH;CsJ-HHH] Multiplied by reaction path degeneracy 2""")

H298 (kcal/mol) = -32.86
S298 (cal/mol*K) = -32.53
G298 (kcal/mol) = -23.16

! Template reaction: R_Addition_MultipleBond ! Flux pairs: CH3(4), C5H9(108); C4H6(30), C5H9(108); ! Exact match found for rate rule [Cds-HH_Cds-CdH;CsJ-HHH] ! Multiplied by reaction path degeneracy 2 C4H6(30)+CH3(4)=C5H9(108) 4.720e+04 2.410 2.520

319.

⇔

Disproportionation

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+4.6	+4.6	+4.6	+4.6

Arrhenius(A=(4e+10,'cm^3/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""Estimated using template [Y_rad_birad_trirad_quadrad;C/H2/De_Csrad] for rate rule [Y_rad;C/H2/De_Csrad] Multiplied by reaction path degeneracy 4""")

H298 (kcal/mol) = -71.80
S298 (cal/mol*K) = -12.46
G298 (kcal/mol) = -68.09

! Template reaction: Disproportionation ! Flux pairs: C2H4(9), C2H5(5); C4H7(28), C4H6(30); ! Estimated using template [Y_rad_birad_trirad_quadrad;C/H2/De_Csrad] for rate rule [Y_rad;C/H2/De_Csrad] ! Multiplied by reaction path degeneracy 4 C2H4(9)+C4H7(28)=C4H6(30)+C2H5(5) 4.000e+10 0.000 0.000

320.

⇔

Disproportionation

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+5.5	+5.5	+5.5	+5.5

Arrhenius(A=(3e+11,'cm^3/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""Estimated using an average for rate rule [Y_rad;Cmethyl_Csrad/H/Cd] Multiplied by reaction path degeneracy 6""")

H298 (kcal/mol) = -55.79
S298 (cal/mol*K) = -6.08
G298 (kcal/mol) = -53.98

! Template reaction: Disproportionation ! Flux pairs: C2H4(9), C2H5(5); C4H7(52), C4H6(30); ! Estimated using an average for rate rule [Y_rad;Cmethyl_Csrad/H/Cd] ! Multiplied by reaction path degeneracy 6 C2H4(9)+C4H7(52)=C4H6(30)+C2H5(5) 3.000e+11 0.000 0.000

321.

⇔

H_Abstraction

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	-1.1	+2.4	+3.8	+4.7

Arrhenius(A=(0.00296,'cm^3/(mol*s)'), n=4.34, Ea=(40.5848,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Estimated using template [Cd/H/Cd;C_rad/H2/Cs] for rate rule [Cd/H/Cd;C_rad/H2/Cs\H3] Multiplied by reaction path degeneracy 2""")

H298 (kcal/mol) = -1.30
S298 (cal/mol*K) = -2.71
G298 (kcal/mol) = -0.49

! Template reaction: H_Abstraction ! Flux pairs: C2H5(5), ethane(1); C4H6(30), C4H5(106); ! Estimated using template [Cd/H/Cd;C_rad/H2/Cs] for rate rule [Cd/H/Cd;C_rad/H2/Cs\H3] ! Multiplied by reaction path degeneracy 2 C4H6(30)+C2H5(5)=C4H5(106)+ethane(1) 2.960e-03 4.340 9.700

322.

⇔

H_Abstraction

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+2.9	+4.9	+5.9	+6.6

Arrhenius(A=(0.04248,'cm^3/(mol*s)'), n=4.34, Ea=(14.2256,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Estimated using template [C/H3/Cs;Cd_pri_rad] for rate rule [C/H3/Cs\H3;Cd_pri_rad] Multiplied by reaction path degeneracy 6""")

H298 (kcal/mol) = -10.10
S298 (cal/mol*K) = 2.03
G298 (kcal/mol) = -10.70

! Template reaction: H_Abstraction ! Flux pairs: ethane(1), C2H5(5); C4H5(36), C4H6(30); ! Estimated using template [C/H3/Cs;Cd_pri_rad] for rate rule [C/H3/Cs\H3;Cd_pri_rad] ! Multiplied by reaction path degeneracy 6 C4H5(36)+ethane(1)=C4H6(30)+C2H5(5) 4.248e-02 4.340 3.400

323.

⇔

R_Addition_MultipleBond

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+1.1	+3.2	+4.1	+4.7

Arrhenius(A=(2680,'cm^3/(mol*s)'), n=2.41, Ea=(27.1542,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [Cds-CdH_Cds-HH;CsJ-CsHH] Multiplied by reaction path degeneracy 2""")

H298 (kcal/mol) = -17.64
S298 (cal/mol*K) = -32.99
G298 (kcal/mol) = -7.81

! Template reaction: R_Addition_MultipleBond ! Flux pairs: C2H5(5), C6H11(109); C4H6(30), C6H11(109); ! Exact match found for rate rule [Cds-CdH_Cds-HH;CsJ-CsHH] ! Multiplied by reaction path degeneracy 2 C4H6(30)+C2H5(5)=C6H11(109) 2.680e+03 2.410 6.490

324.

⇔

R_Addition_MultipleBond

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+3.3	+4.5	+5.0	+5.4

Arrhenius(A=(4780,'cm^3/(mol*s)'), n=2.41, Ea=(8.1588,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [Cds-HH_Cds-CdH;CsJ-CsHH] Multiplied by reaction path degeneracy 2""")

H298 (kcal/mol) = -31.49
S298 (cal/mol*K) = -36.61
G298 (kcal/mol) = -20.58

! Template reaction: R_Addition_MultipleBond ! Flux pairs: C2H5(5), C6H11(110); C4H6(30), C6H11(110); ! Exact match found for rate rule [Cds-HH_Cds-CdH;CsJ-CsHH] ! Multiplied by reaction path degeneracy 2 C4H6(30)+C2H5(5)=C6H11(110) 4.780e+03 2.410 1.950

326.

⇔

H_Abstraction

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+2.9	+5.6	+6.8	+7.5

Arrhenius(A=(0.73,'cm^3/(mol*s)'), n=4.34, Ea=(25.5224,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [Cd/H/Cd;H_rad] Multiplied by reaction path degeneracy 2""")

H298 (kcal/mol) = -4.41
S298 (cal/mol*K) = 5.90
G298 (kcal/mol) = -6.16

! Template reaction: H_Abstraction ! Flux pairs: H(6), H2(12); C4H6(30), C4H5(106); ! Exact match found for rate rule [Cd/H/Cd;H_rad] ! Multiplied by reaction path degeneracy 2 C4H6(30)+H(6)=H2(12)+C4H5(106) 7.300e-01 4.340 6.100

327.

⇔

H_Abstraction

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+2.7	+4.6	+5.4	+5.9

Arrhenius(A=(9460,'cm^3/(mol*s)'), n=2.56, Ea=(21.0455,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Exact match found for rate rule [H2;Cd_pri_rad] Multiplied by reaction path degeneracy 2""")

H298 (kcal/mol) = -6.99
S298 (cal/mol*K) = -6.58
G298 (kcal/mol) = -5.03

! Template reaction: H_Abstraction ! Flux pairs: H2(12), H(6); C4H5(36), C4H6(30); ! Exact match found for rate rule [H2;Cd_pri_rad] ! Multiplied by reaction path degeneracy 2 C4H5(36)+H2(12)=C4H6(30)+H(6) 9.460e+03 2.560 5.030

330.

⇔

Disproportionation

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+6.8	+6.6	+6.4	+6.3

H298 (kcal/mol) = -75.17
S298 (cal/mol*K) = -10.17
G298 (kcal/mol) = -72.14

! Template reaction: Disproportionation ! Flux pairs: C4H5(36), C4H6(30); C2H5(5), C2H4(8); ! Exact match found for rate rule [Cd_pri_rad;Cmethyl_Csrad] ! Multiplied by reaction path degeneracy 3 C4H5(36)+C2H5(5)=C4H6(30)+C2H4(8) 4.560e+14 -0.700 0.000

331.

⇔

1,4_Linear_birad_scission

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+13.0	+13.0	+13.0	+13.0

Arrhenius(A=(1e+13,'s^-1'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [RJJ] Multiplied by reaction path degeneracy 2""")

H298 (kcal/mol) = -33.58
S298 (cal/mol*K) = 25.79
G298 (kcal/mol) = -41.27

! Template reaction: 1,4_Linear_birad_scission ! Flux pairs: C6H10(111), C2H4(8); C6H10(111), C4H6(30); ! Exact match found for rate rule [RJJ] ! Multiplied by reaction path degeneracy 2 C6H10(111)=C4H6(30)+C2H4(8) 1.000e+13 0.000 0.000

332.

⇔

1,4_Linear_birad_scission

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+13.0	+13.0	+13.0	+13.0

Arrhenius(A=(1e+13,'s^-1'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [RJJ] Multiplied by reaction path degeneracy 2""")

H298 (kcal/mol) = -47.43
S298 (cal/mol*K) = 22.17
G298 (kcal/mol) = -54.04

! Template reaction: 1,4_Linear_birad_scission ! Flux pairs: C6H10(70), C2H4(8); C6H10(70), C4H6(30); ! Exact match found for rate rule [RJJ] ! Multiplied by reaction path degeneracy 2 C6H10(70)=C4H6(30)+C2H4(8) 1.000e+13 0.000 0.000

333.

⇔

Diels_alder_addition

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	-7.2	-1.3	+0.7	+1.7

Arrhenius(A=(7424.73,'m^3/(mol*s)'), n=0.245, Ea=(112.445,'kJ/mol'), T0=(1,'K'), comment="""Estimated using average of templates [diene_out;diene_in_2H;ene_unsub_unsub] + [diene_unsub_unsub_out;diene_in;ene_unsub_unsub] + [diene_unsub_unsub_out;diene_in_2H;ene] for rate rule [diene_unsub_unsub_out;diene_in_2H;ene_unsub_unsub] Multiplied by reaction path degeneracy 4""")

H298 (kcal/mol) = -39.63
S298 (cal/mol*K) = -43.48
G298 (kcal/mol) = -26.67

! Template reaction: Diels_alder_addition ! Flux pairs: C2H4(8), C6H10(112); C4H6(30), C6H10(112); ! Estimated using average of templates [diene_out;diene_in_2H;ene_unsub_unsub] + [diene_unsub_unsub_out;diene_in;ene_unsub_unsub] + ! [diene_unsub_unsub_out;diene_in_2H;ene] for rate rule [diene_unsub_unsub_out;diene_in_2H;ene_unsub_unsub] ! Multiplied by reaction path degeneracy 4 C4H6(30)+C2H4(8)=C6H10(112) 7.425e+09 0.245 26.875

334.

⇔

2+2_cycloaddition_Cd

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	-12.9	-3.3	-0.1	+1.4

Arrhenius(A=(1.6608e+12,'cm^3/(mol*s)'), n=0, Ea=(182.924,'kJ/mol'), T0=(1,'K'), Tmin=(723,'K'), Tmax=(786,'K'), comment="""Estimated using template [db;doublebond] for rate rule [db_2H_2H;mb_db_HDe_2H] Multiplied by reaction path degeneracy 24""")

H298 (kcal/mol) = -13.82
S298 (cal/mol*K) = -37.12
G298 (kcal/mol) = -2.76

! Template reaction: 2+2_cycloaddition_Cd ! Flux pairs: C2H4(8), C6H10(113); C4H6(30), C6H10(113); ! Estimated using template [db;doublebond] for rate rule [db_2H_2H;mb_db_HDe_2H] ! Multiplied by reaction path degeneracy 24 C4H6(30)+C2H4(8)=C6H10(113) 1.661e+12 0.000 43.720

336.

⇔

Disproportionation

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+4.3	+4.3	+4.3	+4.3

Arrhenius(A=(2e+10,'cm^3/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""Estimated using template [Y_rad_birad_trirad_quadrad;C/H2/De_Csrad] for rate rule [Y_rad;C/H2/De_Csrad] Multiplied by reaction path degeneracy 2""")

H298 (kcal/mol) = -69.15
S298 (cal/mol*K) = -14.93
G298 (kcal/mol) = -64.70

! Template reaction: Disproportionation ! Flux pairs: C3H6(20), C3H7(14); C4H7(28), C4H6(30); ! Estimated using template [Y_rad_birad_trirad_quadrad;C/H2/De_Csrad] for rate rule [Y_rad;C/H2/De_Csrad] ! Multiplied by reaction path degeneracy 2 C3H6(20)+C4H7(28)=C4H6(30)+C3H7(14) 2.000e+10 0.000 0.000

337.

⇔

Disproportionation

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+5.2	+5.2	+5.2	+5.2

Arrhenius(A=(1.5e+11,'cm^3/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""Estimated using an average for rate rule [Y_rad;Cmethyl_Csrad/H/Cd] Multiplied by reaction path degeneracy 3""")

H298 (kcal/mol) = -53.14
S298 (cal/mol*K) = -8.55
G298 (kcal/mol) = -50.60

! Template reaction: Disproportionation ! Flux pairs: C3H6(20), C3H7(14); C4H7(52), C4H6(30); ! Estimated using an average for rate rule [Y_rad;Cmethyl_Csrad/H/Cd] ! Multiplied by reaction path degeneracy 3 C3H6(20)+C4H7(52)=C4H6(30)+C3H7(14) 1.500e+11 0.000 0.000

338.

⇔

Disproportionation

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+6.8	+6.8	+6.8	+6.8

Arrhenius(A=(5.8e+12,'cm^3/(mol*s)','*|/',1.4), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""Estimated using template [C_rad/H2/Cs;Cpri_Rrad] for rate rule [C_rad/H2/Cs;C/H2/De_Csrad] Multiplied by reaction path degeneracy 4""")

H298 (kcal/mol) = -71.80
S298 (cal/mol*K) = -12.46
G298 (kcal/mol) = -68.09

! Template reaction: Disproportionation ! Flux pairs: C3H6(21), C3H7(14); C4H7(28), C4H6(30); ! Estimated using template [C_rad/H2/Cs;Cpri_Rrad] for rate rule [C_rad/H2/Cs;C/H2/De_Csrad] ! Multiplied by reaction path degeneracy 4 C3H6(21)+C4H7(28)=C4H6(30)+C3H7(14) 5.800e+12 0.000 0.000

339.

⇔

Disproportionation

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+7.2	+7.1	+7.0	+7.0

Arrhenius(A=(1.38e+14,'cm^3/(mol*s)','*|/',1.1), n=-0.35, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""Estimated using template [C_rad/H2/Cs;Cmethyl_Csrad] for rate rule [C_rad/H2/Cs;Cmethyl_Csrad/H/Cd] Multiplied by reaction path degeneracy 6""")

H298 (kcal/mol) = -55.79
S298 (cal/mol*K) = -6.08
G298 (kcal/mol) = -53.98

! Template reaction: Disproportionation ! Flux pairs: C3H6(21), C3H7(14); C4H7(52), C4H6(30); ! Estimated using template [C_rad/H2/Cs;Cmethyl_Csrad] for rate rule [C_rad/H2/Cs;Cmethyl_Csrad/H/Cd] ! Multiplied by reaction path degeneracy 6 C3H6(21)+C4H7(52)=C4H6(30)+C3H7(14) 1.380e+14 -0.350 0.000

340.

⇔

H_Abstraction

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	-1.1	+2.4	+3.8	+4.7

Arrhenius(A=(0.00296,'cm^3/(mol*s)'), n=4.34, Ea=(40.5848,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [Cd/H/Cd;C_rad/H2/Cs] Multiplied by reaction path degeneracy 2""")

H298 (kcal/mol) = -1.30
S298 (cal/mol*K) = -2.71
G298 (kcal/mol) = -0.49

! Template reaction: H_Abstraction ! Flux pairs: C3H7(14), CCC(10); C4H6(30), C4H5(106); ! Exact match found for rate rule [Cd/H/Cd;C_rad/H2/Cs] ! Multiplied by reaction path degeneracy 2 C4H6(30)+C3H7(14)=CCC(10)+C4H5(106) 2.960e-03 4.340 9.700

341.

⇔

H_Abstraction

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+1.9	+4.1	+5.2	+6.0

Arrhenius(A=(1.866e-10,'m^3/(mol*s)'), n=4.87, Ea=(14.644,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [C/H3/Cs\H2\Cs;Cd_rad] for rate rule [C/H3/Cs\H2\Cs;Cd_pri_rad] Multiplied by reaction path degeneracy 6""")

H298 (kcal/mol) = -10.10
S298 (cal/mol*K) = 2.03
G298 (kcal/mol) = -10.70

! Template reaction: H_Abstraction ! Flux pairs: CCC(10), C3H7(14); C4H5(36), C4H6(30); ! Estimated using template [C/H3/Cs\H2\Cs;Cd_rad] for rate rule [C/H3/Cs\H2\Cs;Cd_pri_rad] ! Multiplied by reaction path degeneracy 6 C4H5(36)+CCC(10)=C4H6(30)+C3H7(14) 1.866e-04 4.870 3.500

342.

⇔

R_Addition_MultipleBond

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+1.1	+3.2	+4.1	+4.7

H298 (kcal/mol) = -17.64
S298 (cal/mol*K) = -32.99
G298 (kcal/mol) = -7.81

! Template reaction: R_Addition_MultipleBond ! Flux pairs: C3H7(14), C7H13(114); C4H6(30), C7H13(114); ! Exact match found for rate rule [Cds-CdH_Cds-HH;CsJ-CsHH] ! Multiplied by reaction path degeneracy 2 C4H6(30)+C3H7(14)=C7H13(114) 2.680e+03 2.410 6.490

343.

⇔

R_Addition_MultipleBond

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+3.3	+4.5	+5.0	+5.4

H298 (kcal/mol) = -31.49
S298 (cal/mol*K) = -36.61
G298 (kcal/mol) = -20.58

! Template reaction: R_Addition_MultipleBond ! Flux pairs: C3H7(14), C7H13(115); C4H6(30), C7H13(115); ! Exact match found for rate rule [Cds-HH_Cds-CdH;CsJ-CsHH] ! Multiplied by reaction path degeneracy 2 C4H6(30)+C3H7(14)=C7H13(115) 4.780e+03 2.410 1.950

344.

⇔

Disproportionation

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+4.6	+4.6	+4.6	+4.6

H298 (kcal/mol) = -81.90
S298 (cal/mol*K) = -10.43
G298 (kcal/mol) = -78.80

! Template reaction: Disproportionation ! Flux pairs: C2H2(26), C4H6(30); C4H7(28), C2H3(13); ! Estimated using template [Y_rad_birad_trirad_quadrad;C/H2/De_Csrad] for rate rule [Y_rad;C/H2/De_Csrad] ! Multiplied by reaction path degeneracy 4 C4H7(28)+C2H2(26)=C2H3(13)+C4H6(30) 4.000e+10 0.000 0.000

345.

⇔

Disproportionation

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+5.5	+5.5	+5.5	+5.5

H298 (kcal/mol) = -65.89
S298 (cal/mol*K) = -4.05
G298 (kcal/mol) = -64.69

! Template reaction: Disproportionation ! Flux pairs: C2H2(26), C4H6(30); C4H7(52), C2H3(13); ! Estimated using an average for rate rule [Y_rad;Cmethyl_Csrad/H/Cd] ! Multiplied by reaction path degeneracy 6 C4H7(52)+C2H2(26)=C2H3(13)+C4H6(30) 3.000e+11 0.000 0.000

346.

⇔

H_Abstraction

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+2.4	+4.5	+5.5	+6.2

Arrhenius(A=(0.01864,'cm^3/(mol*s)'), n=4.34, Ea=(15.4808,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Estimated using template [Cd/H/Cd;Cd_pri_rad] for rate rule [Cd/H/Cd;Cd_Cd\H2_pri_rad] Multiplied by reaction path degeneracy 2""")

H298 (kcal/mol) = -11.40
S298 (cal/mol*K) = -2.06
G298 (kcal/mol) = -10.79

! Template reaction: H_Abstraction ! Flux pairs: C2H3(13), C2H4(8); C4H6(30), C4H5(106); ! Estimated using template [Cd/H/Cd;Cd_pri_rad] for rate rule [Cd/H/Cd;Cd_Cd\H2_pri_rad] ! Multiplied by reaction path degeneracy 2 C2H3(13)+C4H6(30)=C2H4(8)+C4H5(106) 1.864e-02 4.340 3.700

347.

⇔

H_Abstraction

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+1.6	+4.3	+5.5	+6.2

Arrhenius(A=(0.037,'cm^3/(mol*s)'), n=4.34, Ea=(25.5224,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Estimated using template [Cd_pri;Cd_pri_rad] for rate rule [Cd/H2/NonDeC;Cd_pri_rad] Multiplied by reaction path degeneracy 4""")

H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 1.38
G298 (kcal/mol) = -0.41

! Template reaction: H_Abstraction ! Flux pairs: C2H4(8), C2H3(13); C4H5(36), C4H6(30); ! Estimated using template [Cd_pri;Cd_pri_rad] for rate rule [Cd/H2/NonDeC;Cd_pri_rad] ! Multiplied by reaction path degeneracy 4 C4H5(36)+C2H4(8)=C2H3(13)+C4H6(30) 3.700e-02 4.340 6.100

348.

⇔

R_Addition_MultipleBond

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+3.4	+4.8	+5.4	+5.9

Arrhenius(A=(18100,'cm^3/(mol*s)'), n=2.41, Ea=(13.5143,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [Cds-CdH_Cds-HH;CdsJ-H] Multiplied by reaction path degeneracy 2""")

H298 (kcal/mol) = -30.30
S298 (cal/mol*K) = -33.14
G298 (kcal/mol) = -20.42

! Template reaction: R_Addition_MultipleBond ! Flux pairs: C2H3(13), C6H9(116); C4H6(30), C6H9(116); ! Exact match found for rate rule [Cds-CdH_Cds-HH;CdsJ-H] ! Multiplied by reaction path degeneracy 2 C2H3(13)+C4H6(30)=C6H9(116) 1.810e+04 2.410 3.230

349.

⇔

R_Addition_MultipleBond

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+4.4	+5.6	+6.3	+6.7

Arrhenius(A=(490,'cm^3/(mol*s)'), n=3.08, Ea=(5.8576,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [Cds-HH_Cds-CdH;CdsJ-H] Multiplied by reaction path degeneracy 2""")

H298 (kcal/mol) = -44.06
S298 (cal/mol*K) = -35.02
G298 (kcal/mol) = -33.62

! Template reaction: R_Addition_MultipleBond ! Flux pairs: C2H3(13), C6H9(117); C4H6(30), C6H9(117); ! Exact match found for rate rule [Cds-HH_Cds-CdH;CdsJ-H] ! Multiplied by reaction path degeneracy 2 C2H3(13)+C4H6(30)=C6H9(117) 4.900e+02 3.080 1.400

350.

⇔

Disproportionation

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+6.4	+6.8	+7.0	+7.2

H298 (kcal/mol) = -76.85
S298 (cal/mol*K) = -11.35
G298 (kcal/mol) = -73.47

! Template reaction: Disproportionation ! Flux pairs: C4H5(36), C4H6(30); C2H3(13), C#C(25); ! Estimated using template [Y_rad;CH_d_Rrad] for rate rule [Cd_pri_rad;Cd_Cdrad] ! Multiplied by reaction path degeneracy 2 C4H5(36)+C2H3(13)=C4H6(30)+C#C(25) 6.447e+06 1.902 -1.131

351.

⇔

1,4_Linear_birad_scission

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+13.0	+13.0	+13.0	+13.0

Arrhenius(A=(1e+13,'s^-1'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [RJJ] Multiplied by reaction path degeneracy 2""")

H298 (kcal/mol) = -32.79
S298 (cal/mol*K) = 25.04
G298 (kcal/mol) = -40.26

! Template reaction: 1,4_Linear_birad_scission ! Flux pairs: C6H8(118), C#C(25); C6H8(118), C4H6(30); ! Exact match found for rate rule [RJJ] ! Multiplied by reaction path degeneracy 2 C6H8(118)=C4H6(30)+C#C(25) 1.000e+13 0.000 0.000

352.

⇔

1,4_Linear_birad_scission

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+13.0	+13.0	+13.0	+13.0

Arrhenius(A=(1e+13,'s^-1'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [RJJ] Multiplied by reaction path degeneracy 2""")

H298 (kcal/mol) = -46.55
S298 (cal/mol*K) = 23.16
G298 (kcal/mol) = -53.46

! Template reaction: 1,4_Linear_birad_scission ! Flux pairs: C6H8(119), C#C(25); C6H8(119), C4H6(30); ! Exact match found for rate rule [RJJ] ! Multiplied by reaction path degeneracy 2 C6H8(119)=C4H6(30)+C#C(25) 1.000e+13 0.000 0.000

353.

⇔

Diels_alder_addition

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	-10.6	-3.5	-0.9	+0.5

Arrhenius(A=(0.488,'cm^3/(mol*s)'), n=2.98, Ea=(117.57,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Estimated using template [diene_unsub_unsub_out;diene_in_2H;yne] for rate rule [diene_unsub_unsub_out;diene_in_2H;yne_unsub_unsub] Multiplied by reaction path degeneracy 4""")

H298 (kcal/mol) = -53.64
S298 (cal/mol*K) = -38.34
G298 (kcal/mol) = -42.22

! Template reaction: Diels_alder_addition ! Flux pairs: C#C(25), C6H8(120); C4H6(30), C6H8(120); ! Estimated using template [diene_unsub_unsub_out;diene_in_2H;yne] for rate rule [diene_unsub_unsub_out;diene_in_2H;yne_unsub_unsub] ! Multiplied by reaction path degeneracy 4 C4H6(30)+C#C(25)=C6H8(120) 4.880e-01 2.980 28.100

354.

⇔

Disproportionation

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+6.5	+6.5	+6.5	+6.5

Arrhenius(A=(2.9e+12,'cm^3/(mol*s)','*|/',3), n=0, Ea=(-0.54392,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""Estimated using template [C_rad/H2/Cd;Cpri_Rrad] for rate rule [C_rad/H2/Cd;C/H2/De_Csrad] Multiplied by reaction path degeneracy 2""")

H298 (kcal/mol) = -52.30
S298 (cal/mol*K) = -11.21
G298 (kcal/mol) = -48.96

! Template reaction: Disproportionation ! Flux pairs: C3H4(41), C4H6(30); C4H7(28), C3H5(32); ! Estimated using template [C_rad/H2/Cd;Cpri_Rrad] for rate rule [C_rad/H2/Cd;C/H2/De_Csrad] ! Multiplied by reaction path degeneracy 2 C3H4(41)+C4H7(28)=C3H5(32)+C4H6(30) 2.900e+12 0.000 -0.130

355.

⇔

Disproportionation

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+6.9	+6.8	+6.7	+6.7

Arrhenius(A=(6.87e+13,'cm^3/(mol*s)','*|/',3), n=-0.35, Ea=(-0.54392,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""Estimated using template [C_rad/H2/Cd;Cmethyl_Csrad] for rate rule [C_rad/H2/Cd;Cmethyl_Csrad/H/Cd] Multiplied by reaction path degeneracy 3""")

H298 (kcal/mol) = -36.29
S298 (cal/mol*K) = -4.83
G298 (kcal/mol) = -34.85

! Template reaction: Disproportionation ! Flux pairs: C3H4(41), C4H6(30); C4H7(52), C3H5(32); ! Estimated using template [C_rad/H2/Cd;Cmethyl_Csrad] for rate rule [C_rad/H2/Cd;Cmethyl_Csrad/H/Cd] ! Multiplied by reaction path degeneracy 3 C3H4(41)+C4H7(52)=C3H5(32)+C4H6(30) 6.870e+13 -0.350 -0.130

356.

⇔

H_Abstraction

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+2.4	+4.5	+5.5	+6.2

Arrhenius(A=(0.01864,'cm^3/(mol*s)'), n=4.34, Ea=(15.4808,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Estimated using template [Cd/H/Cd;Cd_pri_rad] for rate rule [Cd/H/Cd;Cd_Cd\H\Cs_pri_rad] Multiplied by reaction path degeneracy 2""")

H298 (kcal/mol) = -11.40
S298 (cal/mol*K) = 0.70
G298 (kcal/mol) = -11.61

! Template reaction: H_Abstraction ! Flux pairs: C3H5(32), C3H6(18); C4H6(30), C4H5(106); ! Estimated using template [Cd/H/Cd;Cd_pri_rad] for rate rule [Cd/H/Cd;Cd_Cd\H\Cs_pri_rad] ! Multiplied by reaction path degeneracy 2 C3H5(32)+C4H6(30)=C3H6(18)+C4H5(106) 1.864e-02 4.340 3.700

357.

⇔

H_Abstraction

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+1.6	+4.3	+5.5	+6.2

H298 (kcal/mol) = -0.00
S298 (cal/mol*K) = 1.38
G298 (kcal/mol) = -0.41

! Template reaction: H_Abstraction ! Flux pairs: C3H5(32), C3H6(18); C4H6(30), C4H5(36); ! Estimated using template [Cd_pri;Cd_pri_rad] for rate rule [Cd/H2/NonDeC;Cd_Cd\H\Cs_pri_rad] ! Multiplied by reaction path degeneracy 4 C3H5(32)+C4H6(30)=C4H5(36)+C3H6(18) 3.700e-02 4.340 6.100

358.

⇔

R_Addition_MultipleBond

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+3.4	+4.8	+5.4	+5.9

H298 (kcal/mol) = -30.30
S298 (cal/mol*K) = -33.14
G298 (kcal/mol) = -20.42

! Template reaction: R_Addition_MultipleBond ! Flux pairs: C3H5(32), C7H11(121); C4H6(30), C7H11(121); ! Exact match found for rate rule [Cds-CdH_Cds-HH;CdsJ-H] ! Multiplied by reaction path degeneracy 2 C3H5(32)+C4H6(30)=C7H11(121) 1.810e+04 2.410 3.230

359.

⇔

R_Addition_MultipleBond

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+4.4	+5.6	+6.3	+6.7

H298 (kcal/mol) = -44.06
S298 (cal/mol*K) = -35.02
G298 (kcal/mol) = -33.62

! Template reaction: R_Addition_MultipleBond ! Flux pairs: C3H5(32), C7H11(122); C4H6(30), C7H11(122); ! Exact match found for rate rule [Cds-HH_Cds-CdH;CdsJ-H] ! Multiplied by reaction path degeneracy 2 C3H5(32)+C4H6(30)=C7H11(122) 4.900e+02 3.080 1.400

360.

⇔

Disproportionation

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+4.3	+4.3	+4.3	+4.3

H298 (kcal/mol) = -42.89
S298 (cal/mol*K) = -0.91
G298 (kcal/mol) = -42.62

! Template reaction: Disproportionation ! Flux pairs: C4H6(54), C4H6(30); C4H7(28), C4H7(28); ! Estimated using template [Y_rad_birad_trirad_quadrad;C/H2/De_Csrad] for rate rule [Y_rad;C/H2/De_Csrad] ! Multiplied by reaction path degeneracy 2 C4H6(54)+C4H7(28)=C4H6(30)+C4H7(28) 2.000e+10 0.000 0.000

361.

⇔

Disproportionation

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+5.2	+5.2	+5.2	+5.2

H298 (kcal/mol) = -26.88
S298 (cal/mol*K) = 5.48
G298 (kcal/mol) = -28.52

! Template reaction: Disproportionation ! Flux pairs: C4H6(54), C4H6(30); C4H7(52), C4H7(28); ! Estimated using an average for rate rule [Y_rad;Cmethyl_Csrad/H/Cd] ! Multiplied by reaction path degeneracy 3 C4H7(52)+C4H6(54)=C4H6(30)+C4H7(28) 1.500e+11 0.000 0.000

362.

⇔

Disproportionation

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+6.4	+6.4	+6.4	+6.4

Arrhenius(A=(2.42e+12,'cm^3/(mol*s)','*|/',3), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""Estimated using template [Cd_pri_rad;Cpri_Rrad] for rate rule [Cd_pri_rad;C/H2/De_Csrad] Multiplied by reaction path degeneracy 2""")

H298 (kcal/mol) = -81.90
S298 (cal/mol*K) = -11.81
G298 (kcal/mol) = -78.38

! Template reaction: Disproportionation ! Flux pairs: C4H6(34), C4H6(30); C4H7(28), C4H7(28); ! Estimated using template [Cd_pri_rad;Cpri_Rrad] for rate rule [Cd_pri_rad;C/H2/De_Csrad] ! Multiplied by reaction path degeneracy 2 C4H6(34)+C4H7(28)=C4H6(30)+C4H7(28) 2.420e+12 0.000 0.000

363.

⇔

Disproportionation

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+6.8	+6.6	+6.4	+6.3

Arrhenius(A=(4.56e+14,'cm^3/(mol*s)','*|/',1.5), n=-0.7, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""Estimated using template [Cd_pri_rad;Cmethyl_Csrad] for rate rule [Cd_pri_rad;Cmethyl_Csrad/H/Cd] Multiplied by reaction path degeneracy 3""")

H298 (kcal/mol) = -65.89
S298 (cal/mol*K) = -5.43
G298 (kcal/mol) = -64.28

! Template reaction: Disproportionation ! Flux pairs: C4H6(34), C4H6(30); C4H7(52), C4H7(28); ! Estimated using template [Cd_pri_rad;Cmethyl_Csrad] for rate rule [Cd_pri_rad;Cmethyl_Csrad/H/Cd] ! Multiplied by reaction path degeneracy 3 C4H6(34)+C4H7(52)=C4H6(30)+C4H7(28) 4.560e+14 -0.700 0.000

364.

⇔

Disproportionation

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+6.7	+6.7	+6.7	+6.7

H298 (kcal/mol) = -77.94
S298 (cal/mol*K) = -6.49
G298 (kcal/mol) = -76.01

! Template reaction: Disproportionation ! Flux pairs: C4H5(36), C4H6(30); C4H8(16), C4H7(28); ! Exact match found for rate rule [Cd_pri_rad;C/H2/Nd_Csrad] ! Multiplied by reaction path degeneracy 4 C4H5(36)+C4H8(16)=C4H6(30)+C4H7(28) 4.840e+12 0.000 0.000

365.

⇔

Disproportionation

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+6.8	+6.6	+6.4	+6.3

H298 (kcal/mol) = -75.29
S298 (cal/mol*K) = -9.58
G298 (kcal/mol) = -72.44

! Template reaction: Disproportionation ! Flux pairs: C4H5(36), C4H6(30); C4H8(57), C4H7(28); ! Exact match found for rate rule [Cd_pri_rad;Cmethyl_Csrad] ! Multiplied by reaction path degeneracy 3 C4H5(36)+C4H8(57)=C4H6(30)+C4H7(28) 4.560e+14 -0.700 0.000

366.

⇔

H_Abstraction

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	-1.1	+2.4	+3.8	+4.7

H298 (kcal/mol) = -1.30
S298 (cal/mol*K) = -1.33
G298 (kcal/mol) = -0.90

! Template reaction: H_Abstraction ! Flux pairs: C4H7(28), C4H8(27); C4H6(30), C4H5(106); ! Exact match found for rate rule [Cd/H/Cd;C_rad/H2/Cs] ! Multiplied by reaction path degeneracy 2 C4H6(30)+C4H7(28)=C4H5(106)+C4H8(27) 2.960e-03 4.340 9.700

367.

⇔

H_Abstraction

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+2.6	+4.6	+5.6	+6.3

Arrhenius(A=(0.02124,'cm^3/(mol*s)'), n=4.34, Ea=(14.2256,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [C/H3/Cs;Cd_pri_rad] Multiplied by reaction path degeneracy 3""")

H298 (kcal/mol) = -10.10
S298 (cal/mol*K) = 0.65
G298 (kcal/mol) = -10.29

! Template reaction: H_Abstraction ! Flux pairs: C4H8(27), C4H7(28); C4H5(36), C4H6(30); ! Exact match found for rate rule [C/H3/Cs;Cd_pri_rad] ! Multiplied by reaction path degeneracy 3 C4H5(36)+C4H8(27)=C4H6(30)+C4H7(28) 2.124e-02 4.340 3.400

368.

⇔

R_Addition_MultipleBond

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+1.1	+3.2	+4.1	+4.7

H298 (kcal/mol) = -17.64
S298 (cal/mol*K) = -32.99
G298 (kcal/mol) = -7.81

! Template reaction: R_Addition_MultipleBond ! Flux pairs: C4H7(28), C8H13(123); C4H6(30), C8H13(123); ! Exact match found for rate rule [Cds-CdH_Cds-HH;CsJ-CsHH] ! Multiplied by reaction path degeneracy 2 C4H6(30)+C4H7(28)=C8H13(123) 2.680e+03 2.410 6.490

369.

⇔

R_Addition_MultipleBond

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+3.3	+4.5	+5.0	+5.4

H298 (kcal/mol) = -31.49
S298 (cal/mol*K) = -36.61
G298 (kcal/mol) = -20.58

! Template reaction: R_Addition_MultipleBond ! Flux pairs: C4H7(28), C8H13(124); C4H6(30), C8H13(124); ! Exact match found for rate rule [Cds-HH_Cds-CdH;CsJ-CsHH] ! Multiplied by reaction path degeneracy 2 C4H6(30)+C4H7(28)=C8H13(124) 4.780e+03 2.410 1.950

370.

⇔

1,4_Linear_birad_scission

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+13.0	+13.0	+13.0	+13.0

Arrhenius(A=(1e+13,'s^-1'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [RJJ] Multiplied by reaction path degeneracy 2""")

H298 (kcal/mol) = -33.70
S298 (cal/mol*K) = 26.61
G298 (kcal/mol) = -41.63

! Template reaction: 1,4_Linear_birad_scission ! Flux pairs: C8H13(125), C4H7(28); C8H13(125), C4H6(30); ! Exact match found for rate rule [RJJ] ! Multiplied by reaction path degeneracy 2 C8H13(125)=C4H6(30)+C4H7(28) 1.000e+13 0.000 0.000

371.

⇔

1,4_Linear_birad_scission

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+13.0	+13.0	+13.0	+13.0

Arrhenius(A=(1e+13,'s^-1'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [RJJ] Multiplied by reaction path degeneracy 2""")

H298 (kcal/mol) = -47.55
S298 (cal/mol*K) = 22.99
G298 (kcal/mol) = -54.41

! Template reaction: 1,4_Linear_birad_scission ! Flux pairs: C8H13(126), C4H7(28); C8H13(126), C4H6(30); ! Exact match found for rate rule [RJJ] ! Multiplied by reaction path degeneracy 2 C8H13(126)=C4H6(30)+C4H7(28) 1.000e+13 0.000 0.000

372.

⇔

1,4_Linear_birad_scission

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+13.0	+13.0	+13.0	+13.0

Arrhenius(A=(1e+13,'s^-1'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [RJJ] Multiplied by reaction path degeneracy 2""")

H298 (kcal/mol) = -34.91
S298 (cal/mol*K) = 30.48
G298 (kcal/mol) = -44.00

! Template reaction: 1,4_Linear_birad_scission ! Flux pairs: C8H13(127), C4H7(28); C8H13(127), C4H6(30); ! Exact match found for rate rule [RJJ] ! Multiplied by reaction path degeneracy 2 C8H13(127)=C4H6(30)+C4H7(28) 1.000e+13 0.000 0.000

373.

⇔

1,4_Linear_birad_scission

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+13.0	+13.0	+13.0	+13.0

Arrhenius(A=(1e+13,'s^-1'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [RJJ] Multiplied by reaction path degeneracy 2""")

H298 (kcal/mol) = -49.56
S298 (cal/mol*K) = 26.86
G298 (kcal/mol) = -57.57

! Template reaction: 1,4_Linear_birad_scission ! Flux pairs: C8H13(128), C4H7(28); C8H13(128), C4H6(30); ! Exact match found for rate rule [RJJ] ! Multiplied by reaction path degeneracy 2 C8H13(128)=C4H6(30)+C4H7(28) 1.000e+13 0.000 0.000

374.

⇔

Diels_alder_addition

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	-7.1	-1.5	+0.4	+1.3

Arrhenius(A=(12635.9,'m^3/(mol*s)'), n=0, Ea=(106.838,'kJ/mol'), T0=(1,'K'), comment="""Estimated using average of templates [diene_out;diene_in_2H;ene_HNd_2H] + [diene_unsub_unsub_out;diene_in_2H;ene_monosub_unsub] for rate rule [diene_unsub_unsub_out;diene_in_2H;ene_HNd_2H] Multiplied by reaction path degeneracy 4""")

H298 (kcal/mol) = -39.10
S298 (cal/mol*K) = -48.46
G298 (kcal/mol) = -24.66

! Template reaction: Diels_alder_addition ! Flux pairs: C4H7(28), C8H13(129); C4H6(30), C8H13(129); ! Estimated using average of templates [diene_out;diene_in_2H;ene_HNd_2H] + [diene_unsub_unsub_out;diene_in_2H;ene_monosub_unsub] for rate rule ! [diene_unsub_unsub_out;diene_in_2H;ene_HNd_2H] ! Multiplied by reaction path degeneracy 4 C4H6(30)+C4H7(28)=C8H13(129) 1.264e+10 0.000 25.535

375.

⇔

2+2_cycloaddition_Cd

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	-13.4	-3.8	-0.6	+1.0

Arrhenius(A=(5.536e+11,'cm^3/(mol*s)'), n=0, Ea=(182.924,'kJ/mol'), T0=(1,'K'), Tmin=(723,'K'), Tmax=(786,'K'), comment="""Estimated using template [db;doublebond] for rate rule [db_2H_HNd;mb_db_HDe_2H] Multiplied by reaction path degeneracy 8""")

H298 (kcal/mol) = -13.29
S298 (cal/mol*K) = -42.10
G298 (kcal/mol) = -0.74

! Template reaction: 2+2_cycloaddition_Cd ! Flux pairs: C4H7(28), C8H13(130); C4H6(30), C8H13(130); ! Estimated using template [db;doublebond] for rate rule [db_2H_HNd;mb_db_HDe_2H] ! Multiplied by reaction path degeneracy 8 C4H6(30)+C4H7(28)=C8H13(130) 5.536e+11 0.000 43.720

376.

⇔

2+2_cycloaddition_Cd

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	-13.4	-3.8	-0.6	+1.0

Arrhenius(A=(5.536e+11,'cm^3/(mol*s)'), n=0, Ea=(182.924,'kJ/mol'), T0=(1,'K'), Tmin=(723,'K'), Tmax=(786,'K'), comment="""Estimated using template [db;doublebond] for rate rule [db_2H_HNd;mb_db_2H_HDe] Multiplied by reaction path degeneracy 8""")

H298 (kcal/mol) = -13.29
S298 (cal/mol*K) = -42.10
G298 (kcal/mol) = -0.74

! Template reaction: 2+2_cycloaddition_Cd ! Flux pairs: C4H7(28), C8H13(131); C4H6(30), C8H13(131); ! Estimated using template [db;doublebond] for rate rule [db_2H_HNd;mb_db_2H_HDe] ! Multiplied by reaction path degeneracy 8 C4H6(30)+C4H7(28)=C8H13(131) 5.536e+11 0.000 43.720

377.

⇔

Disproportionation

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+7.1	+7.0	+6.9	+6.9

Arrhenius(A=(1.026e+14,'cm^3/(mol*s)','*|/',2), n=-0.35, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""Estimated using template [C_rad/H/NonDeC;Cpri_Rrad] for rate rule [C_rad/H/NonDeC;C/H2/De_Csrad] Multiplied by reaction path degeneracy 2""")

H298 (kcal/mol) = -76.70
S298 (cal/mol*K) = -14.93
G298 (kcal/mol) = -72.25

! Template reaction: Disproportionation ! Flux pairs: C4H6(91), C4H7(50); C4H7(28), C4H6(30); ! Estimated using template [C_rad/H/NonDeC;Cpri_Rrad] for rate rule [C_rad/H/NonDeC;C/H2/De_Csrad] ! Multiplied by reaction path degeneracy 2 C4H6(91)+C4H7(28)=C4H6(30)+C4H7(50) 1.026e+14 -0.350 0.000

378.

⇔

Disproportionation

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+6.0	+5.9	+5.9	+5.8

Arrhenius(A=(9.74423e+06,'m^3/(mol*s)'), n=-0.35, Ea=(0,'kJ/mol'), T0=(1,'K'), comment="""Estimated using average of templates [C_sec_rad;Cmethyl_Csrad/H/Cd] + [C_rad/H/NonDeC;Cmethyl_Csrad] for rate rule [C_rad/H/NonDeC;Cmethyl_Csrad/H/Cd] Multiplied by reaction path degeneracy 3""")

H298 (kcal/mol) = -60.69
S298 (cal/mol*K) = -8.55
G298 (kcal/mol) = -58.15

! Template reaction: Disproportionation ! Flux pairs: C4H6(91), C4H7(50); C4H7(52), C4H6(30); ! Estimated using average of templates [C_sec_rad;Cmethyl_Csrad/H/Cd] + [C_rad/H/NonDeC;Cmethyl_Csrad] for rate rule [C_rad/H/NonDeC;Cmethyl_Csrad/H/Cd] ! Multiplied by reaction path degeneracy 3 C4H6(91)+C4H7(52)=C4H6(30)+C4H7(50) 9.744e+12 -0.350 0.000

379.

⇔

H_Abstraction

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	-1.1	+2.4	+3.8	+4.7

H298 (kcal/mol) = -1.30
S298 (cal/mol*K) = -1.63
G298 (kcal/mol) = -0.81

! Template reaction: H_Abstraction ! Flux pairs: C4H7(50), CC1CC1(93); C4H6(30), C4H5(106); ! Exact match found for rate rule [Cd/H/Cd;C_rad/H2/Cs] ! Multiplied by reaction path degeneracy 2 C4H6(30)+C4H7(50)=C4H5(106)+CC1CC1(93) 2.960e-03 4.340 9.700

380.

⇔

H_Abstraction

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+2.1	+4.2	+5.3	+6.0

Arrhenius(A=(1.40773e-09,'m^3/(mol*s)'), n=4.605, Ea=(14.4348,'kJ/mol'), T0=(1,'K'), comment="""Estimated using average of templates [C/H3/Cs;Cd_pri_rad] + [C/H3/Cs\TwoNonDe;Cd_rad] for rate rule [C/H3/Cs\TwoNonDe;Cd_pri_rad] Multiplied by reaction path degeneracy 3""")

H298 (kcal/mol) = -10.10
S298 (cal/mol*K) = 0.95
G298 (kcal/mol) = -10.38

! Template reaction: H_Abstraction ! Flux pairs: CC1CC1(93), C4H7(50); C4H5(36), C4H6(30); ! Estimated using average of templates [C/H3/Cs;Cd_pri_rad] + [C/H3/Cs\TwoNonDe;Cd_rad] for rate rule [C/H3/Cs\TwoNonDe;Cd_pri_rad] ! Multiplied by reaction path degeneracy 3 C4H5(36)+CC1CC1(93)=C4H6(30)+C4H7(50) 1.408e-03 4.605 3.450

381.

⇔

R_Addition_MultipleBond

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+1.1	+3.2	+4.1	+4.7

H298 (kcal/mol) = -17.64
S298 (cal/mol*K) = -33.29
G298 (kcal/mol) = -7.72

! Template reaction: R_Addition_MultipleBond ! Flux pairs: C4H7(50), C8H13(132); C4H6(30), C8H13(132); ! Exact match found for rate rule [Cds-CdH_Cds-HH;CsJ-CsHH] ! Multiplied by reaction path degeneracy 2 C4H6(30)+C4H7(50)=C8H13(132) 2.680e+03 2.410 6.490

382.

⇔

R_Addition_MultipleBond

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+3.3	+4.5	+5.0	+5.4

H298 (kcal/mol) = -31.49
S298 (cal/mol*K) = -36.91
G298 (kcal/mol) = -20.49

! Template reaction: R_Addition_MultipleBond ! Flux pairs: C4H7(50), C8H13(133); C4H6(30), C8H13(133); ! Exact match found for rate rule [Cds-HH_Cds-CdH;CsJ-CsHH] ! Multiplied by reaction path degeneracy 2 C4H6(30)+C4H7(50)=C8H13(133) 4.780e+03 2.410 1.950

383.

⇔

Disproportionation

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+6.4	+6.4	+6.4	+6.4

H298 (kcal/mol) = -81.90
S298 (cal/mol*K) = -13.19
G298 (kcal/mol) = -77.97

! Template reaction: Disproportionation ! Flux pairs: C4H5(36), C4H6(30); C4H7(28), C4H6(30); ! Estimated using template [Cd_pri_rad;Cpri_Rrad] for rate rule [Cd_pri_rad;C/H2/De_Csrad] ! Multiplied by reaction path degeneracy 2 C4H5(36)+C4H7(28)=C4H6(30)+C4H6(30) 2.420e+12 0.000 0.000

384.

⇔

Disproportionation

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+6.8	+6.6	+6.4	+6.3

H298 (kcal/mol) = -65.89
S298 (cal/mol*K) = -6.80
G298 (kcal/mol) = -63.87

! Template reaction: Disproportionation ! Flux pairs: C4H5(36), C4H6(30); C4H7(52), C4H6(30); ! Estimated using template [Cd_pri_rad;Cmethyl_Csrad] for rate rule [Cd_pri_rad;Cmethyl_Csrad/H/Cd] ! Multiplied by reaction path degeneracy 3 C4H5(36)+C4H7(52)=C4H6(30)+C4H6(30) 4.560e+14 -0.700 0.000

385.

⇔

1,4_Linear_birad_scission

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+13.0	+13.0	+13.0	+13.0

Arrhenius(A=(1e+13,'s^-1'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [RJJ] Multiplied by reaction path degeneracy 2""")

H298 (kcal/mol) = -24.47
S298 (cal/mol*K) = 30.16
G298 (kcal/mol) = -33.46

! Template reaction: 1,4_Linear_birad_scission ! Flux pairs: C8H12(134), C4H6(30); C8H12(134), C4H6(30); ! Exact match found for rate rule [RJJ] ! Multiplied by reaction path degeneracy 2 C8H12(134)=C4H6(30)+C4H6(30) 1.000e+13 0.000 0.000

386.

⇔

1,4_Linear_birad_scission

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+13.0	+13.0	+13.0	+13.0

Arrhenius(A=(1e+13,'s^-1'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [RJJ] Multiplied by reaction path degeneracy 2""")

H298 (kcal/mol) = -38.32
S298 (cal/mol*K) = 25.16
G298 (kcal/mol) = -45.82

! Template reaction: 1,4_Linear_birad_scission ! Flux pairs: C8H12(135), C4H6(30); C8H12(135), C4H6(30); ! Exact match found for rate rule [RJJ] ! Multiplied by reaction path degeneracy 2 C8H12(135)=C4H6(30)+C4H6(30) 1.000e+13 0.000 0.000

387.

⇔

1,4_Linear_birad_scission

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+13.0	+13.0	+13.0	+13.0

Arrhenius(A=(1e+13,'s^-1'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [RJJ] Multiplied by reaction path degeneracy 2""")

H298 (kcal/mol) = -52.17
S298 (cal/mol*K) = 22.92
G298 (kcal/mol) = -59.00

! Template reaction: 1,4_Linear_birad_scission ! Flux pairs: C8H12(136), C4H6(30); C8H12(136), C4H6(30); ! Exact match found for rate rule [RJJ] ! Multiplied by reaction path degeneracy 2 C8H12(136)=C4H6(30)+C4H6(30) 1.000e+13 0.000 0.000

388.

⇔

Diels_alder_addition

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	-5.8	-0.5	+1.3	+2.2

Arrhenius(A=(7.128e+10,'cm^3/(mol*s)'), n=0, Ea=(102.257,'kJ/mol'), T0=(1,'K'), Tmin=(464,'K'), Tmax=(557,'K'), comment="""Exact match found for rate rule [diene_unsub_unsub_out;diene_in_2H;ene_HDe_2H] Multiplied by reaction path degeneracy 8""")

H298 (kcal/mol) = -34.89
S298 (cal/mol*K) = -43.14
G298 (kcal/mol) = -22.03

! Template reaction: Diels_alder_addition ! Flux pairs: C4H6(30), C8H12(137); C4H6(30), C8H12(137); ! Exact match found for rate rule [diene_unsub_unsub_out;diene_in_2H;ene_HDe_2H] ! Multiplied by reaction path degeneracy 8 C4H6(30)+C4H6(30)=C8H12(137) 7.128e+10 0.000 24.440

389.

⇔

2+2_cycloaddition_Cd

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	-13.4	-3.8	-0.6	+1.0

Arrhenius(A=(5.536e+11,'cm^3/(mol*s)'), n=0, Ea=(182.924,'kJ/mol'), T0=(1,'K'), Tmin=(723,'K'), Tmax=(786,'K'), comment="""Estimated using template [db;doublebond] for rate rule [db_2H_HDe;mb_db_HDe_2H] Multiplied by reaction path degeneracy 8""")

H298 (kcal/mol) = -9.08
S298 (cal/mol*K) = -38.16
G298 (kcal/mol) = 2.29

! Template reaction: 2+2_cycloaddition_Cd ! Flux pairs: C4H6(30), C8H12(138); C4H6(30), C8H12(138); ! Estimated using template [db;doublebond] for rate rule [db_2H_HDe;mb_db_HDe_2H] ! Multiplied by reaction path degeneracy 8 C4H6(30)+C4H6(30)=C8H12(138) 5.536e+11 0.000 43.720

390.

⇔

2+2_cycloaddition_Cd

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	-13.4	-3.8	-0.6	+1.0

Arrhenius(A=(5.536e+11,'cm^3/(mol*s)'), n=0, Ea=(182.924,'kJ/mol'), T0=(1,'K'), Tmin=(723,'K'), Tmax=(786,'K'), comment="""Estimated using template [db;doublebond] for rate rule [db_2H_HDe;mb_db_2H_HDe] Multiplied by reaction path degeneracy 8""")

H298 (kcal/mol) = -9.08
S298 (cal/mol*K) = -38.16
G298 (kcal/mol) = 2.29

! Template reaction: 2+2_cycloaddition_Cd ! Flux pairs: C4H6(30), C8H12(139); C4H6(30), C8H12(139); ! Estimated using template [db;doublebond] for rate rule [db_2H_HDe;mb_db_2H_HDe] ! Multiplied by reaction path degeneracy 8 C4H6(30)+C4H6(30)=C8H12(139) 5.536e+11 0.000 43.720

391.

⇔

Intra_R_Add_Endocyclic

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	-12.4	-0.2	+3.9	+6.1

Arrhenius(A=(1.05e+08,'s^-1'), n=1.192, Ea=(225.936,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [R3_D;doublebond_intra_pri;radadd_intra_cs] for rate rule [R3_D;doublebond_intra_pri_2H;radadd_intra_csHNd]""")

H298 (kcal/mol) = 26.59
S298 (cal/mol*K) = 0.88
G298 (kcal/mol) = 26.33

! Template reaction: Intra_R_Add_Endocyclic ! Flux pairs: C4H7(52), C4H7(89); ! Estimated using template [R3_D;doublebond_intra_pri;radadd_intra_cs] for rate rule [R3_D;doublebond_intra_pri_2H;radadd_intra_csHNd] C4H7(52)=C4H7(89) 1.050e+08 1.192 54.000

392.

⇔

R_Addition_MultipleBond

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+5.8	+7.1	+7.7	+8.0

Arrhenius(A=(1.092e+09,'cm^3/(mol*s)'), n=1.64, Ea=(15.8155,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [Ca_Cds-CsH;HJ] Multiplied by reaction path degeneracy 2""")

H298 (kcal/mol) = -58.08
S298 (cal/mol*K) = -26.59
G298 (kcal/mol) = -50.15

! Template reaction: R_Addition_MultipleBond ! Flux pairs: C4H6(140), C4H7(52); H(6), C4H7(52); ! Exact match found for rate rule [Ca_Cds-CsH;HJ] ! Multiplied by reaction path degeneracy 2 H(6)+C4H6(140)=C4H7(52) 1.092e+09 1.640 3.780

393.

⇔

intra_H_migration

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	-4.4	+4.6	+7.6	+9.2

Arrhenius(A=(6.48e+09,'s^-1'), n=1.12, Ea=(164.85,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [R2H_S;Cd_rad_out_double;Cs_H_out_H/NonDeC] Multiplied by reaction path degeneracy 2""")

H298 (kcal/mol) = -23.91
S298 (cal/mol*K) = -4.78
G298 (kcal/mol) = -22.49

! Template reaction: intra_H_migration ! Flux pairs: C4H7(53), C4H7(52); ! Estimated using an average for rate rule [R2H_S;Cd_rad_out_double;Cs_H_out_H/NonDeC] ! Multiplied by reaction path degeneracy 2 C4H7(53)=C4H7(52) 6.480e+09 1.120 39.400

394.

⇔

intra_H_migration

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	-2.9	+4.9	+7.6	+8.9

Arrhenius(A=(1.846e+10,'s^-1'), n=0.74, Ea=(145.185,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [R3H_DS;Cd_rad_out_singleH;Cs_H_out_H/NonDeC] Multiplied by reaction path degeneracy 2""")

H298 (kcal/mol) = -26.11
S298 (cal/mol*K) = -4.36
G298 (kcal/mol) = -24.81

! Template reaction: intra_H_migration ! Flux pairs: C4H7(33), C4H7(52); ! Exact match found for rate rule [R3H_DS;Cd_rad_out_singleH;Cs_H_out_H/NonDeC] ! Multiplied by reaction path degeneracy 2 C4H7(33)=C4H7(52) 1.846e+10 0.740 34.700

395.

⇔

R_Recombination

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+7.3	+7.3	+7.3	+7.3

Arrhenius(A=(1.14178e+07,'m^3/(mol*s)'), n=0.0622222, Ea=(-1.02276,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [Y_rad;H_rad]""")

H298 (kcal/mol) = -88.20
S298 (cal/mol*K) = -24.29
G298 (kcal/mol) = -80.96

! Template reaction: R_Recombination ! Flux pairs: C4H6(54), C4H7(52); H(6), C4H7(52); ! Estimated using an average for rate rule [Y_rad;H_rad] H(6)+C4H6(54)=C4H7(52) 1.142e+13 0.062 -0.244

396.

⇔

R_Recombination

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+7.3	+7.3	+7.3	+7.3

Arrhenius(A=(1.14178e+07,'m^3/(mol*s)'), n=0.0622222, Ea=(-1.02276,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [Y_rad;H_rad]""")

H298 (kcal/mol) = -109.00
S298 (cal/mol*K) = -29.23
G298 (kcal/mol) = -100.29

! Template reaction: R_Recombination ! Flux pairs: C4H6(141), C4H7(52); H(6), C4H7(52); ! Estimated using an average for rate rule [Y_rad;H_rad] H(6)+C4H6(141)=C4H7(52) 1.142e+13 0.062 -0.244

397.

⇔

R_Recombination

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+7.5	+7.5	+7.5	+7.5

Arrhenius(A=(3.47851e+07,'m^3/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [Cd_rad;H_rad]""")

H298 (kcal/mol) = -104.60
S298 (cal/mol*K) = -31.36
G298 (kcal/mol) = -95.26

! Template reaction: R_Recombination ! Flux pairs: C4H6(105), C4H7(52); H(6), C4H7(52); ! Estimated using an average for rate rule [Cd_rad;H_rad] H(6)+C4H6(105)=C4H7(52) 3.479e+13 0.000 0.000

398.

⇔

1,2_Insertion_carbene

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+7.4	+7.1	+7.0	+6.9

Arrhenius(A=(7.94e+13,'cm^3/(mol*s)','*|/',0.25), n=-0.324, Ea=(-3.91204,'kJ/mol'), T0=(1,'K'), comment="""carbene;Cd_pri from training reaction 5 Exact match found for rate rule [carbene;Cd_pri] Multiplied by reaction path degeneracy 4""")

H298 (kcal/mol) = -110.41
S298 (cal/mol*K) = -36.61
G298 (kcal/mol) = -99.50

! Template reaction: 1,2_Insertion_carbene ! Flux pairs: CH2(2), C4H7(52); C3H5(40), C4H7(52); ! carbene;Cd_pri from training reaction 5 ! Exact match found for rate rule [carbene;Cd_pri] ! Multiplied by reaction path degeneracy 4 C3H5(40)+CH2(2)=C4H7(52) 7.940e+13 -0.324 -0.935

399.

⇔

intra_H_migration

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	-4.9	+4.5	+7.7	+9.3

Arrhenius(A=(1.464e+10,'s^-1'), n=1.12, Ea=(172.799,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [R2H_S;Cd_rad_out_double;Cs_H_out_2H] Multiplied by reaction path degeneracy 6""")

H298 (kcal/mol) = -20.80
S298 (cal/mol*K) = -3.56
G298 (kcal/mol) = -19.74

! Template reaction: intra_H_migration ! Flux pairs: C4H7(142), C4H7(52); ! Exact match found for rate rule [R2H_S;Cd_rad_out_double;Cs_H_out_2H] ! Multiplied by reaction path degeneracy 6 C4H7(142)=C4H7(52) 1.464e+10 1.120 41.300

400.

⇔

R_Recombination

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+7.3	+7.3	+7.3	+7.3

Arrhenius(A=(1.90132e+07,'m^3/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [Cd_rad;C_methyl]""")

H298 (kcal/mol) = -95.26
S298 (cal/mol*K) = -41.72
G298 (kcal/mol) = -82.83

! Template reaction: R_Recombination ! Flux pairs: C3H4(41), C4H7(52); CH3(4), C4H7(52); ! Estimated using an average for rate rule [Cd_rad;C_methyl] C3H4(41)+CH3(4)=C4H7(52) 1.901e+13 0.000 0.000

401.

⇔

R_Recombination

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+7.5	+7.5	+7.5	+7.5

Arrhenius(A=(3.47851e+07,'m^3/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [Cd_rad;H_rad]""")

H298 (kcal/mol) = -109.00
S298 (cal/mol*K) = -29.23
G298 (kcal/mol) = -100.29

! Template reaction: R_Recombination ! Flux pairs: C4H6(143), C4H7(52); H(6), C4H7(52); ! Estimated using an average for rate rule [Cd_rad;H_rad] H(6)+C4H6(143)=C4H7(52) 3.479e+13 0.000 0.000

402.

⇔

Disproportionation

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+6.3	+6.5	+6.6	+6.6

Arrhenius(A=(9.22706e+06,'m^3/(mol*s)'), n=-0.07, Ea=(5.0208,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [C_rad/H2/Cs;XH_s_Rrad] Multiplied by reaction path degeneracy 4""")

H298 (kcal/mol) = -81.20
S298 (cal/mol*K) = -17.99
G298 (kcal/mol) = -75.84

! Template reaction: Disproportionation ! Flux pairs: C2H5(5), ethane(1); C4H8(57), C4H7(52); ! Estimated using an average for rate rule [C_rad/H2/Cs;XH_s_Rrad] ! Multiplied by reaction path degeneracy 4 C2H5(5)+C4H8(57)=C4H7(52)+ethane(1) 9.227e+12 -0.070 1.200

403.

⇔

Disproportionation

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+7.2	+7.1	+7.0	+7.0

H298 (kcal/mol) = -78.55
S298 (cal/mol*K) = -18.33
G298 (kcal/mol) = -73.09

! Template reaction: Disproportionation ! Flux pairs: C2H5(5), ethane(1); C4H8(144), C4H7(52); ! Exact match found for rate rule [C_rad/H2/Cs;Cmethyl_Csrad] ! Multiplied by reaction path degeneracy 6 C2H5(5)+C4H8(144)=C4H7(52)+ethane(1) 1.380e+14 -0.350 0.000

404.

⇔

H_Abstraction

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+1.4	+3.5	+4.5	+5.2

Arrhenius(A=(0.001806,'cm^3/(mol*s)'), n=4.34, Ea=(14.644,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Estimated using template [C/H2/CdCs;C_rad/H2/Cs] for rate rule [C/H2/Cd\H_Cd\H2/Cs\H3;C_rad/H2/Cs\H3] Multiplied by reaction path degeneracy 2""")

H298 (kcal/mol) = -16.01
S298 (cal/mol*K) = -7.76
G298 (kcal/mol) = -13.70

! Template reaction: H_Abstraction ! Flux pairs: C2H5(5), ethane(1); C4H8(27), C4H7(52); ! Estimated using template [C/H2/CdCs;C_rad/H2/Cs] for rate rule [C/H2/Cd\H_Cd\H2/Cs\H3;C_rad/H2/Cs\H3] ! Multiplied by reaction path degeneracy 2 C2H5(5)+C4H8(27)=C4H7(52)+ethane(1) 1.806e-03 4.340 3.500

405.

⇔

Disproportionation

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+6.5	+6.5	+6.5	+6.5

H298 (kcal/mol) = -81.20
S298 (cal/mol*K) = -17.99
G298 (kcal/mol) = -75.84

! Template reaction: Disproportionation ! Flux pairs: C2H5(5), ethane(1); C4H8(145), C4H7(52); ! Exact match found for rate rule [C_rad/H2/Cs;C/H2/Nd_Csrad] ! Multiplied by reaction path degeneracy 2 C2H5(5)+C4H8(145)=C4H7(52)+ethane(1) 2.900e+12 0.000 0.000

406.

⇔

H_Abstraction

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+0.8	+3.2	+4.3	+5.0

Arrhenius(A=(0.00174,'cm^3/(mol*s)'), n=4.34, Ea=(20.92,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Estimated using template [C/H3/Cd;C_rad/H2/Cs] for rate rule [C/H3/Cd\H_Cd\H\Cs;C_rad/H2/Cs\H3] Multiplied by reaction path degeneracy 6""")

H298 (kcal/mol) = -12.90
S298 (cal/mol*K) = -5.17
G298 (kcal/mol) = -11.36

! Template reaction: H_Abstraction ! Flux pairs: C2H5(5), ethane(1); C4H8(43), C4H7(52); ! Estimated using template [C/H3/Cd;C_rad/H2/Cs] for rate rule [C/H3/Cd\H_Cd\H\Cs;C_rad/H2/Cs\H3] ! Multiplied by reaction path degeneracy 6 C4H8(43)+C2H5(5)=C4H7(52)+ethane(1) 1.740e-03 4.340 5.000

407.

⇔

Disproportionation

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+3.9	+5.2	+5.6	+5.8

Arrhenius(A=(3.01e+12,'cm^3/(mol*s)','*|/',3), n=0, Ea=(25.104,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""Exact match found for rate rule [C_methyl;Cdpri_Csrad]""")

H298 (kcal/mol) = -46.73
S298 (cal/mol*K) = -2.73
G298 (kcal/mol) = -45.92

! Template reaction: Disproportionation ! Flux pairs: CH3(4), C(3); C4H7(52), C4H6(140); ! Exact match found for rate rule [C_methyl;Cdpri_Csrad] CH3(4)+C4H7(52)=C(3)+C4H6(140) 3.010e+12 0.000 6.000

408.

⇔

Disproportionation

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+7.2	+7.2	+7.2	+7.2

Arrhenius(A=(1.61586e+07,'m^3/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [CH2_triplet;XH_s_Rrad] Multiplied by reaction path degeneracy 4""")

H298 (kcal/mol) = -90.87
S298 (cal/mol*K) = -13.47
G298 (kcal/mol) = -86.86

! Template reaction: Disproportionation ! Flux pairs: CH2(7), CH3(4); C4H8(57), C4H7(52); ! Estimated using an average for rate rule [CH2_triplet;XH_s_Rrad] ! Multiplied by reaction path degeneracy 4 CH2(7)+C4H8(57)=CH3(4)+C4H7(52) 1.616e+13 0.000 0.000

409.

⇔

Disproportionation

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+8.3	+8.3	+8.3	+8.3

Arrhenius(A=(1.806e+14,'cm^3/(mol*s)','*|/',2), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""Exact match found for rate rule [CH2_triplet;Cmethyl_Csrad] Multiplied by reaction path degeneracy 6""")

H298 (kcal/mol) = -88.22
S298 (cal/mol*K) = -13.80
G298 (kcal/mol) = -84.11

! Template reaction: Disproportionation ! Flux pairs: CH2(7), CH3(4); C4H8(144), C4H7(52); ! Exact match found for rate rule [CH2_triplet;Cmethyl_Csrad] ! Multiplied by reaction path degeneracy 6 CH2(7)+C4H8(144)=CH3(4)+C4H7(52) 1.806e+14 0.000 0.000

410.

⇔

H_Abstraction

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	-0.0	+2.9	+4.2	+5.1

Arrhenius(A=(0.000508,'cm^3/(mol*s)'), n=4.59, Ea=(29.9574,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Estimated using template [C/H2/Cd\H_Cd\H2/Cs\H3;Y_rad_birad_trirad_quadrad] for rate rule [C/H2/Cd\H_Cd\H2/Cs\H3;CH2_triplet] Multiplied by reaction path degeneracy 2""")

H298 (kcal/mol) = -25.68
S298 (cal/mol*K) = -3.23
G298 (kcal/mol) = -24.72

! Template reaction: H_Abstraction ! Flux pairs: CH2(7), CH3(4); C4H8(27), C4H7(52); ! Estimated using template [C/H2/Cd\H_Cd\H2/Cs\H3;Y_rad_birad_trirad_quadrad] for rate rule [C/H2/Cd\H_Cd\H2/Cs\H3;CH2_triplet] ! Multiplied by reaction path degeneracy 2 CH2(7)+C4H8(27)=CH3(4)+C4H7(52) 5.080e-04 4.590 7.160

411.

⇔

H_Abstraction

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+1.6	+4.1	+5.3	+6.1

H298 (kcal/mol) = 0.21
S298 (cal/mol*K) = -2.04
G298 (kcal/mol) = 0.82

! Template reaction: H_Abstraction ! Flux pairs: C(3), CH3(4); C4H6(105), C4H7(52); ! Exact match found for rate rule [C_methane;Cd_pri_rad] ! Multiplied by reaction path degeneracy 4 C(3)+C4H6(105)=CH3(4)+C4H7(52) 2.236e-02 4.340 5.700

412.

⇔

R_Addition_MultipleBond

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+1.8	+3.9	+4.7	+5.3

Arrhenius(A=(0.00561445,'m^3/(mol*s)'), n=2.48779, Ea=(25.9734,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [Cds_Cds;CsJ-HHH]""")

H298 (kcal/mol) = -9.06
S298 (cal/mol*K) = -26.82
G298 (kcal/mol) = -1.06

! Template reaction: R_Addition_MultipleBond ! Flux pairs: CH3(4), C5H10(146); C4H7(52), C5H10(146); ! Estimated using an average for rate rule [Cds_Cds;CsJ-HHH] CH3(4)+C4H7(52)=C5H10(146) 5.614e+03 2.488 6.208

413.

⇔

R_Addition_MultipleBond

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+1.8	+3.9	+4.8	+5.3

Arrhenius(A=(0.0284663,'m^3/(mol*s)'), n=2.28106, Ea=(27.0847,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [Cd_R;CsJ-HHH]""")

H298 (kcal/mol) = -10.27
S298 (cal/mol*K) = -22.27
G298 (kcal/mol) = -3.63

! Template reaction: R_Addition_MultipleBond ! Flux pairs: CH3(4), C5H10(147); C4H7(52), C5H10(147); ! Estimated using an average for rate rule [Cd_R;CsJ-HHH] CH3(4)+C4H7(52)=C5H10(147) 2.847e+04 2.281 6.473

414.

⇔

R_Recombination

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+7.9	+8.0	+8.0	+8.0

Arrhenius(A=(2.92e+13,'cm^3/(mol*s)'), n=0.18, Ea=(0.518816,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(2000,'K'), comment="""Estimated using template [Y_rad;C_rad/H/OneDeC] for rate rule [C_methyl;C_rad/H/CdCs]""")

H298 (kcal/mol) = -74.80
S298 (cal/mol*K) = -36.67
G298 (kcal/mol) = -63.87

! Template reaction: R_Recombination ! Flux pairs: CH3(4), C5H10(148); C4H7(52), C5H10(148); ! Estimated using template [Y_rad;C_rad/H/OneDeC] for rate rule [C_methyl;C_rad/H/CdCs] CH3(4)+C4H7(52)=C5H10(148) 2.920e+13 0.180 0.124

415.

⇔

Disproportionation

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+6.6	+6.6	+6.6	+6.6

Arrhenius(A=(3.62e+12,'cm^3/(mol*s)','*|/',5), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""Exact match found for rate rule [CH2_triplet;C/H2/Nd_Csrad] Multiplied by reaction path degeneracy 2""")

H298 (kcal/mol) = -90.87
S298 (cal/mol*K) = -13.47
G298 (kcal/mol) = -86.86

! Template reaction: Disproportionation ! Flux pairs: CH2(7), CH3(4); C4H8(145), C4H7(52); ! Exact match found for rate rule [CH2_triplet;C/H2/Nd_Csrad] ! Multiplied by reaction path degeneracy 2 CH2(7)+C4H8(145)=CH3(4)+C4H7(52) 3.620e+12 0.000 0.000

416.

⇔

H_Abstraction

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+2.9	+5.2	+6.3	+7.0

Arrhenius(A=(5.83767e-06,'m^3/(mol*s)'), n=3.86733, Ea=(22.2659,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [C/H3/Cd\H_Cd\H\Cs;Y_rad_birad_trirad_quadrad] for rate rule [C/H3/Cd\H_Cd\H\Cs;CH2_triplet] Multiplied by reaction path degeneracy 6""")

H298 (kcal/mol) = -22.57
S298 (cal/mol*K) = -0.64
G298 (kcal/mol) = -22.38

! Template reaction: H_Abstraction ! Flux pairs: CH2(7), CH3(4); C4H8(43), C4H7(52); ! Estimated using template [C/H3/Cd\H_Cd\H\Cs;Y_rad_birad_trirad_quadrad] for rate rule [C/H3/Cd\H_Cd\H\Cs;CH2_triplet] ! Multiplied by reaction path degeneracy 6 C4H8(43)+CH2(7)=CH3(4)+C4H7(52) 5.838e+00 3.867 5.322

417.

⇔

H_Abstraction

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+0.0	+3.1	+4.5	+5.4

Arrhenius(A=(0.00915,'cm^3/(mol*s)'), n=4.34, Ea=(35.1456,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [Cd/H/NonDeC;C_methyl]""")

H298 (kcal/mol) = 4.19
S298 (cal/mol*K) = -0.09
G298 (kcal/mol) = 4.22

! Template reaction: H_Abstraction ! Flux pairs: CH3(4), C(3); C4H7(52), C4H6(143); ! Exact match found for rate rule [Cd/H/NonDeC;C_methyl] CH3(4)+C4H7(52)=C(3)+C4H6(143) 9.150e-03 4.340 8.400

418.

⇔

R_Addition_MultipleBond

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+1.8	+3.9	+4.8	+5.3

Arrhenius(A=(0.0284663,'m^3/(mol*s)'), n=2.28106, Ea=(27.0847,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [Cd_R;CsJ-HHH]""")

H298 (kcal/mol) = -9.06
S298 (cal/mol*K) = -27.12
G298 (kcal/mol) = -0.97

! Template reaction: R_Addition_MultipleBond ! Flux pairs: CH3(4), C5H10(149); C4H7(52), C5H10(149); ! Estimated using an average for rate rule [Cd_R;CsJ-HHH] CH3(4)+C4H7(52)=C5H10(149) 2.847e+04 2.281 6.473

419.

⇔

R_Recombination

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+7.2	+7.1	+7.0	+7.0

Arrhenius(A=(1.02e+14,'cm^3/(mol*s)'), n=-0.32, Ea=(-0.54392,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""Exact match found for rate rule [C_methyl;C_rad/H2/Cd]""")

H298 (kcal/mol) = -75.75
S298 (cal/mol*K) = -34.82
G298 (kcal/mol) = -65.37

! Template reaction: R_Recombination ! Flux pairs: CH3(4), C5H10(44); C4H7(52), C5H10(44); ! Exact match found for rate rule [C_methyl;C_rad/H2/Cd] CH3(4)+C4H7(52)=C5H10(44) 1.020e+14 -0.320 -0.130

420.

⇔

Disproportionation

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+3.4	+4.7	+5.1	+5.3

Arrhenius(A=(9.64e+11,'cm^3/(mol*s)','*|/',2), n=0, Ea=(25.104,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""Exact match found for rate rule [C_rad/H2/Cs;Cdpri_Csrad]""")

H298 (kcal/mol) = -43.02
S298 (cal/mol*K) = -5.63
G298 (kcal/mol) = -41.35

! Template reaction: Disproportionation ! Flux pairs: C2H5(5), ethane(1); C4H7(52), C4H6(140); ! Exact match found for rate rule [C_rad/H2/Cs;Cdpri_Csrad] C2H5(5)+C4H7(52)=C4H6(140)+ethane(1) 9.640e+11 0.000 6.000

421.

⇔

Disproportionation

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+6.2	+6.1	+6.0	+6.0

Arrhenius(A=(2.35552e+06,'m^3/(mol*s)'), n=-0.116667, Ea=(-1.1506,'kJ/mol'), T0=(1,'K'), comment="""Estimated using average of templates [C_sec_rad;Cmethyl_Csrad] + [C_rad/H/OneDeC;XH_s_Rrad] for rate rule [C_rad/H/OneDeC;Cmethyl_Csrad] Multiplied by reaction path degeneracy 3""")

H298 (kcal/mol) = -49.06
S298 (cal/mol*K) = -4.44
G298 (kcal/mol) = -47.74

! Template reaction: Disproportionation ! Flux pairs: C2H5(5), C2H4(8); C4H7(52), C4H8(27); ! Estimated using average of templates [C_sec_rad;Cmethyl_Csrad] + [C_rad/H/OneDeC;XH_s_Rrad] for rate rule [C_rad/H/OneDeC;Cmethyl_Csrad] ! Multiplied by reaction path degeneracy 3 C2H5(5)+C4H7(52)=C2H4(8)+C4H8(27) 2.356e+12 -0.117 -0.275

422.

⇔

Disproportionation

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+7.1	+7.4	+7.5	+7.6

Arrhenius(A=(430158,'m^3/(mol*s)'), n=0.607794, Ea=(1.90603,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [Y_rad;XH_s_Rrad] Multiplied by reaction path degeneracy 8""")

H298 (kcal/mol) = -81.20
S298 (cal/mol*K) = -15.24
G298 (kcal/mol) = -76.66

! Template reaction: Disproportionation ! Flux pairs: C2H4(9), C2H5(5); C4H8(57), C4H7(52); ! Estimated using an average for rate rule [Y_rad;XH_s_Rrad] ! Multiplied by reaction path degeneracy 8 C2H4(9)+C4H8(57)=C2H5(5)+C4H7(52) 4.302e+11 0.608 0.456

423.

⇔

Disproportionation

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+7.3	+7.2	+7.2	+7.2

Arrhenius(A=(6.67251e+07,'m^3/(mol*s)'), n=-0.191556, Ea=(-0.00604356,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [Y_rad;Cmethyl_Csrad] Multiplied by reaction path degeneracy 12""")

H298 (kcal/mol) = -78.55
S298 (cal/mol*K) = -15.58
G298 (kcal/mol) = -73.91

! Template reaction: Disproportionation ! Flux pairs: C2H4(9), C2H5(5); C4H8(144), C4H7(52); ! Estimated using an average for rate rule [Y_rad;Cmethyl_Csrad] ! Multiplied by reaction path degeneracy 12 C2H4(9)+C4H8(144)=C2H5(5)+C4H7(52) 6.673e+13 -0.192 -0.001

424.

⇔

H_Abstraction

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+2.9	+4.9	+5.9	+6.6

Arrhenius(A=(0.04248,'cm^3/(mol*s)'), n=4.34, Ea=(14.2256,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Estimated using template [C/H3/Cs;Cd_pri_rad] for rate rule [C/H3/Cs\H3;Cd_pri_rad] Multiplied by reaction path degeneracy 6""")

H298 (kcal/mol) = -3.50
S298 (cal/mol*K) = 0.86
G298 (kcal/mol) = -3.76

! Template reaction: H_Abstraction ! Flux pairs: ethane(1), C2H5(5); C4H6(105), C4H7(52); ! Estimated using template [C/H3/Cs;Cd_pri_rad] for rate rule [C/H3/Cs\H3;Cd_pri_rad] ! Multiplied by reaction path degeneracy 6 C4H6(105)+ethane(1)=C2H5(5)+C4H7(52) 4.248e-02 4.340 3.400

425.

⇔

R_Addition_MultipleBond

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+1.3	+3.2	+4.0	+4.5

Arrhenius(A=(0.00139856,'m^3/(mol*s)'), n=2.42133, Ea=(22.5959,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [Cds_Cds;CsJ-CsHH]""")

H298 (kcal/mol) = -6.89
S298 (cal/mol*K) = -30.90
G298 (kcal/mol) = 2.32

! Template reaction: R_Addition_MultipleBond ! Flux pairs: C2H5(5), C6H12(150); C4H7(52), C6H12(150); ! Estimated using an average for rate rule [Cds_Cds;CsJ-CsHH] C2H5(5)+C4H7(52)=C6H12(150) 1.399e+03 2.421 5.401

426.

⇔

R_Addition_MultipleBond

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+1.9	+3.7	+4.5	+5.0

Arrhenius(A=(0.00319385,'m^3/(mol*s)'), n=2.443, Ea=(21.4376,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [Cd_R;CsJ-CsHH]""")

H298 (kcal/mol) = -8.90
S298 (cal/mol*K) = -26.35
G298 (kcal/mol) = -1.05

! Template reaction: R_Addition_MultipleBond ! Flux pairs: C2H5(5), C6H12(151); C4H7(52), C6H12(151); ! Estimated using an average for rate rule [Cd_R;CsJ-CsHH] C2H5(5)+C4H7(52)=C6H12(151) 3.194e+03 2.443 5.124

427.

⇔

R_Recombination

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+7.7	+7.5	+7.4	+7.3

Arrhenius(A=(9.79337e+08,'m^3/(mol*s)'), n=-0.525, Ea=(-1.046,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [C_rad/H2/Cs;C_sec_rad] for rate rule [C_rad/H2/Cs;C_rad/H/CdCs]""")

H298 (kcal/mol) = -73.43
S298 (cal/mol*K) = -40.75
G298 (kcal/mol) = -61.29

! Template reaction: R_Recombination ! Flux pairs: C2H5(5), C6H12(152); C4H7(52), C6H12(152); ! Estimated using template [C_rad/H2/Cs;C_sec_rad] for rate rule [C_rad/H2/Cs;C_rad/H/CdCs] C2H5(5)+C4H7(52)=C6H12(152) 9.793e+14 -0.525 -0.250

428.

⇔

Disproportionation

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+6.9	+6.8	+6.7	+6.7

H298 (kcal/mol) = -52.17
S298 (cal/mol*K) = -7.03
G298 (kcal/mol) = -50.08

! Template reaction: Disproportionation ! Flux pairs: C2H5(5), C2H4(8); C4H7(52), C4H8(43); ! Exact match found for rate rule [C_rad/H2/Cd;Cmethyl_Csrad] ! Multiplied by reaction path degeneracy 3 C2H5(5)+C4H7(52)=C4H8(43)+C2H4(8) 6.870e+13 -0.350 -0.130

429.

⇔

Disproportionation

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+6.8	+6.9	+7.0	+7.1

H298 (kcal/mol) = -81.20
S298 (cal/mol*K) = -15.24
G298 (kcal/mol) = -76.66

! Template reaction: Disproportionation ! Flux pairs: C2H4(9), C2H5(5); C4H8(145), C4H7(52); ! Estimated using an average for rate rule [Y_rad;C/H2/Nd_Csrad] ! Multiplied by reaction path degeneracy 4 C2H4(9)+C4H8(145)=C2H5(5)+C4H7(52) 4.727e+11 0.419 0.065

430.

⇔

H_Abstraction

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+2.3	+4.5	+5.6	+6.3

Arrhenius(A=(0.02388,'cm^3/(mol*s)'), n=4.34, Ea=(17.1544,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Estimated using template [C/H3/Cs;Cd_rad/NonDeC] for rate rule [C/H3/Cs\H3;Cd_rad/NonDeC] Multiplied by reaction path degeneracy 6""")

H298 (kcal/mol) = -7.90
S298 (cal/mol*K) = 2.98
G298 (kcal/mol) = -8.79

! Template reaction: H_Abstraction ! Flux pairs: ethane(1), C2H5(5); C4H6(143), C4H7(52); ! Estimated using template [C/H3/Cs;Cd_rad/NonDeC] for rate rule [C/H3/Cs\H3;Cd_rad/NonDeC] ! Multiplied by reaction path degeneracy 6 C4H6(143)+ethane(1)=C2H5(5)+C4H7(52) 2.388e-02 4.340 4.100

431.

⇔

R_Addition_MultipleBond

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+1.9	+3.7	+4.5	+5.0

Arrhenius(A=(0.00319385,'m^3/(mol*s)'), n=2.443, Ea=(21.4376,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [Cd_R;CsJ-CsHH]""")

H298 (kcal/mol) = -6.89
S298 (cal/mol*K) = -31.20
G298 (kcal/mol) = 2.41

! Template reaction: R_Addition_MultipleBond ! Flux pairs: C2H5(5), C6H12(153); C4H7(52), C6H12(153); ! Estimated using an average for rate rule [Cd_R;CsJ-CsHH] C2H5(5)+C4H7(52)=C6H12(153) 3.194e+03 2.443 5.124

432.

⇔

R_Recombination

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+7.4	+7.3	+7.3	+7.3

Arrhenius(A=(2.05e+13,'cm^3/(mol*s)'), n=0, Ea=(-0.54392,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""Exact match found for rate rule [C_rad/H2/Cs;C_rad/H2/Cd]""")

H298 (kcal/mol) = -74.38
S298 (cal/mol*K) = -38.90
G298 (kcal/mol) = -62.79

! Template reaction: R_Recombination ! Flux pairs: C2H5(5), C6H12(46); C4H7(52), C6H12(46); ! Exact match found for rate rule [C_rad/H2/Cs;C_rad/H2/Cd] C2H5(5)+C4H7(52)=C6H12(46) 2.050e+13 0.000 -0.130

433.

⇔

Disproportionation

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+6.1	+6.5	+6.7	+6.8

Arrhenius(A=(257574,'m^3/(mol*s)'), n=0.46, Ea=(5.49382,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [C_methyl;XH_s_Rrad] Multiplied by reaction path degeneracy 4""")

H298 (kcal/mol) = -84.91
S298 (cal/mol*K) = -15.10
G298 (kcal/mol) = -80.41

! Template reaction: Disproportionation ! Flux pairs: CH3(4), C(3); C4H8(57), C4H7(52); ! Estimated using an average for rate rule [C_methyl;XH_s_Rrad] ! Multiplied by reaction path degeneracy 4 CH3(4)+C4H8(57)=C(3)+C4H7(52) 2.576e+11 0.460 1.313

434.

⇔

Disproportionation

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+7.3	+7.1	+7.0	+6.9

Arrhenius(A=(1.314e+15,'cm^3/(mol*s)','*|/',1.1), n=-0.68, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""Exact match found for rate rule [C_methyl;Cmethyl_Csrad] Multiplied by reaction path degeneracy 6""")

H298 (kcal/mol) = -82.26
S298 (cal/mol*K) = -15.43
G298 (kcal/mol) = -77.66

! Template reaction: Disproportionation ! Flux pairs: CH3(4), C(3); C4H8(144), C4H7(52); ! Exact match found for rate rule [C_methyl;Cmethyl_Csrad] ! Multiplied by reaction path degeneracy 6 CH3(4)+C4H8(144)=C(3)+C4H7(52) 1.314e+15 -0.680 0.000

435.

⇔

H_Abstraction

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	-6.5	+0.2	+2.8	+4.2

Arrhenius(A=(0.0424,'cm^3/(mol*s)'), n=4.34, Ea=(104.182,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [C_methane;C_rad/H/CdCs] Multiplied by reaction path degeneracy 4""")

H298 (kcal/mol) = 19.72
S298 (cal/mol*K) = 4.86
G298 (kcal/mol) = 18.27

! Template reaction: H_Abstraction ! Flux pairs: C(3), CH3(4); C4H7(52), C4H8(27); ! Exact match found for rate rule [C_methane;C_rad/H/CdCs] ! Multiplied by reaction path degeneracy 4 C(3)+C4H7(52)=CH3(4)+C4H8(27) 4.240e-02 4.340 24.900

436.

⇔

Disproportionation

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+6.5	+6.4	+6.3	+6.3

Arrhenius(A=(2.3e+13,'cm^3/(mol*s)','*|/',1.7), n=-0.32, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""Exact match found for rate rule [C_methyl;C/H2/Nd_Csrad] Multiplied by reaction path degeneracy 2""")

H298 (kcal/mol) = -84.91
S298 (cal/mol*K) = -15.10
G298 (kcal/mol) = -80.41

! Template reaction: Disproportionation ! Flux pairs: CH3(4), C(3); C4H8(145), C4H7(52); ! Exact match found for rate rule [C_methyl;C/H2/Nd_Csrad] ! Multiplied by reaction path degeneracy 2 CH3(4)+C4H8(145)=C(3)+C4H7(52) 2.300e+13 -0.320 0.000

437.

⇔

H_Abstraction

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+1.3	+4.3	+5.6	+6.4

Arrhenius(A=(0.144,'cm^3/(mol*s)'), n=4.25, Ea=(31.5055,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), comment="""Exact match found for rate rule [C/H3/Cd\H_Cd\H\Cs;C_methyl] Multiplied by reaction path degeneracy 6""")

H298 (kcal/mol) = -16.61
S298 (cal/mol*K) = -2.27
G298 (kcal/mol) = -15.93

! Template reaction: H_Abstraction ! Flux pairs: CH3(4), C(3); C4H8(43), C4H7(52); ! Exact match found for rate rule [C/H3/Cd\H_Cd\H\Cs;C_methyl] ! Multiplied by reaction path degeneracy 6 C4H8(43)+CH3(4)=C(3)+C4H7(52) 1.440e-01 4.250 7.530

438.

⇔

Disproportionation

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+4.2	+5.5	+6.0	+6.2

Arrhenius(A=(7.24016e+06,'m^3/(mol*s)'), n=0, Ea=(25.104,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [Y_rad;Cdpri_Csrad] for rate rule [H_rad;Cdpri_Csrad] Multiplied by reaction path degeneracy 2""")

H298 (kcal/mol) = -46.13
S298 (cal/mol*K) = 2.98
G298 (kcal/mol) = -47.02

! Template reaction: Disproportionation ! Flux pairs: H(6), H2(12); C4H7(52), C4H6(140); ! Estimated using template [Y_rad;Cdpri_Csrad] for rate rule [H_rad;Cdpri_Csrad] ! Multiplied by reaction path degeneracy 2 H(6)+C4H7(52)=H2(12)+C4H6(140) 7.240e+12 0.000 6.000

439.

⇔

H_Abstraction

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+2.7	+4.6	+5.4	+5.9

H298 (kcal/mol) = -0.39
S298 (cal/mol*K) = -7.75
G298 (kcal/mol) = 1.92

! Template reaction: H_Abstraction ! Flux pairs: H2(12), H(6); C4H6(105), C4H7(52); ! Exact match found for rate rule [H2;Cd_pri_rad] ! Multiplied by reaction path degeneracy 2 H2(12)+C4H6(105)=H(6)+C4H7(52) 9.460e+03 2.560 5.030

440.

⇔

R_Addition_MultipleBond

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+5.3	+6.2	+6.6	+6.8

Arrhenius(A=(21532.1,'m^3/(mol*s)'), n=0.855965, Ea=(12.8873,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [Cds_Cds;HJ]""")

H298 (kcal/mol) = -19.90
S298 (cal/mol*K) = -14.22
G298 (kcal/mol) = -15.66

! Template reaction: R_Addition_MultipleBond ! Flux pairs: H(6), C4H8(57); C4H7(52), C4H8(57); ! Estimated using an average for rate rule [Cds_Cds;HJ] H(6)+C4H7(52)=C4H8(57) 2.153e+10 0.856 3.080

441.

⇔

R_Addition_MultipleBond

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+4.1	+5.4	+5.9	+6.1

Arrhenius(A=(1.51327e+06,'m^3/(mol*s)'), n=0.167183, Ea=(24.0157,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [Cd_R;HJ]""")

H298 (kcal/mol) = -22.55
S298 (cal/mol*K) = -13.88
G298 (kcal/mol) = -18.41

! Template reaction: R_Addition_MultipleBond ! Flux pairs: H(6), C4H8(144); C4H7(52), C4H8(144); ! Estimated using an average for rate rule [Cd_R;HJ] H(6)+C4H7(52)=C4H8(144) 1.513e+12 0.167 5.740

442.

⇔

R_Recombination

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+7.9	+8.0	+8.0	+8.0

Arrhenius(A=(2.92e+13,'cm^3/(mol*s)'), n=0.18, Ea=(0.518816,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(2000,'K'), comment="""Estimated using template [H_rad;C_rad/H/OneDeC] for rate rule [H_rad;C_rad/H/CdCs]""")

H298 (kcal/mol) = -85.09
S298 (cal/mol*K) = -24.45
G298 (kcal/mol) = -77.80

! Template reaction: R_Recombination ! Flux pairs: H(6), C4H8(27); C4H7(52), C4H8(27); ! Estimated using template [H_rad;C_rad/H/OneDeC] for rate rule [H_rad;C_rad/H/CdCs] H(6)+C4H7(52)=C4H8(27) 2.920e+13 0.180 0.124

443.

⇔

H_Abstraction

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+2.5	+5.2	+6.5	+7.2

Arrhenius(A=(0.386,'cm^3/(mol*s)'), n=4.34, Ea=(26.3592,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [Cd/H/NonDeC;H_rad]""")

H298 (kcal/mol) = 4.79
S298 (cal/mol*K) = 5.62
G298 (kcal/mol) = 3.12

! Template reaction: H_Abstraction ! Flux pairs: H(6), H2(12); C4H7(52), C4H6(143); ! Exact match found for rate rule [Cd/H/NonDeC;H_rad] H(6)+C4H7(52)=H2(12)+C4H6(143) 3.860e-01 4.340 6.300

444.

⇔

R_Addition_MultipleBond

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+4.1	+5.4	+5.9	+6.1

Arrhenius(A=(1.51327e+06,'m^3/(mol*s)'), n=0.167183, Ea=(24.0157,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [Cd_R;HJ]""")

H298 (kcal/mol) = -19.90
S298 (cal/mol*K) = -14.22
G298 (kcal/mol) = -15.66

! Template reaction: R_Addition_MultipleBond ! Flux pairs: H(6), C4H8(145); C4H7(52), C4H8(145); ! Estimated using an average for rate rule [Cd_R;HJ] H(6)+C4H7(52)=C4H8(145) 1.513e+12 0.167 5.740

445.

⇔

R_Recombination

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+7.9	+8.0	+8.0	+8.0

Arrhenius(A=(2.92e+13,'cm^3/(mol*s)'), n=0.18, Ea=(0.518816,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(2000,'K'), comment="""Exact match found for rate rule [H_rad;C_rad/H2/Cd]""")

H298 (kcal/mol) = -88.20
S298 (cal/mol*K) = -27.04
G298 (kcal/mol) = -80.14

! Template reaction: R_Recombination ! Flux pairs: H(6), C4H8(43); C4H7(52), C4H8(43); ! Exact match found for rate rule [H_rad;C_rad/H2/Cd] H(6)+C4H7(52)=C4H8(43) 2.920e+13 0.180 0.124

446.

⇔

Disproportionation

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+6.5	+6.7	+6.8	+6.8

Arrhenius(A=(2.58385e+07,'m^3/(mol*s)'), n=-0.14, Ea=(5.0208,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [Cd_pri_rad;XH_s_Rrad] Multiplied by reaction path degeneracy 4""")

H298 (kcal/mol) = -91.30
S298 (cal/mol*K) = -17.34
G298 (kcal/mol) = -86.14

! Template reaction: Disproportionation ! Flux pairs: C2H3(13), C4H7(52); C4H8(57), C2H4(8); ! Estimated using an average for rate rule [Cd_pri_rad;XH_s_Rrad] ! Multiplied by reaction path degeneracy 4 C2H3(13)+C4H8(57)=C2H4(8)+C4H7(52) 2.584e+13 -0.140 1.200

447.

⇔

Disproportionation

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+7.1	+6.9	+6.7	+6.6

Arrhenius(A=(9.12e+14,'cm^3/(mol*s)','*|/',1.5), n=-0.7, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""Exact match found for rate rule [Cd_pri_rad;Cmethyl_Csrad] Multiplied by reaction path degeneracy 6""")

H298 (kcal/mol) = -88.65
S298 (cal/mol*K) = -17.68
G298 (kcal/mol) = -83.38

! Template reaction: Disproportionation ! Flux pairs: C2H3(13), C4H7(52); C4H8(144), C2H4(8); ! Exact match found for rate rule [Cd_pri_rad;Cmethyl_Csrad] ! Multiplied by reaction path degeneracy 6 C2H3(13)+C4H8(144)=C2H4(8)+C4H7(52) 9.120e+14 -0.700 0.000

448.

⇔

Disproportionation

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+6.7	+6.6	+6.6	+6.6

H298 (kcal/mol) = -52.17
S298 (cal/mol*K) = -4.27
G298 (kcal/mol) = -50.90

! Template reaction: Disproportionation ! Flux pairs: C4H6(54), C4H7(52); C2H5(5), C2H4(8); ! Estimated using an average for rate rule [Y_rad;Cmethyl_Csrad] ! Multiplied by reaction path degeneracy 3 C2H5(5)+C4H6(54)=C2H4(8)+C4H7(52) 1.668e+13 -0.192 -0.001

449.

⇔

Disproportionation

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+6.8	+6.6	+6.4	+6.3

H298 (kcal/mol) = -68.57
S298 (cal/mol*K) = -11.34
G298 (kcal/mol) = -65.19

! Template reaction: Disproportionation ! Flux pairs: C4H6(105), C4H7(52); C2H5(5), C2H4(8); ! Exact match found for rate rule [Cd_pri_rad;Cmethyl_Csrad] ! Multiplied by reaction path degeneracy 3 C2H5(5)+C4H6(105)=C2H4(8)+C4H7(52) 4.560e+14 -0.700 0.000

450.

⇔

H_Abstraction

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+4.5	+5.5	+6.2	+6.7

Arrhenius(A=(0.01692,'cm^3/(mol*s)'), n=4.34, Ea=(-5.0208,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Estimated using template [C/H2/CdCs;Cd_pri_rad] for rate rule [C/H2/Cd\H_Cd\H2/Cs\H3;Cd_Cd\H2_pri_rad] Multiplied by reaction path degeneracy 2""")

H298 (kcal/mol) = -26.11
S298 (cal/mol*K) = -7.11
G298 (kcal/mol) = -23.99

! Template reaction: H_Abstraction ! Flux pairs: C2H3(13), C2H4(8); C4H8(27), C4H7(52); ! Estimated using template [C/H2/CdCs;Cd_pri_rad] for rate rule [C/H2/Cd\H_Cd\H2/Cs\H3;Cd_Cd\H2_pri_rad] ! Multiplied by reaction path degeneracy 2 C2H3(13)+C4H8(27)=C2H4(8)+C4H7(52) 1.692e-02 4.340 -1.200

451.

⇔

R_Addition_MultipleBond

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	-0.7	+2.6	+3.8	+4.6

Arrhenius(A=(7680,'cm^3/(mol*s)'), n=2.41, Ea=(48.8691,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [Cds-HH_Cds-HH;CsJ-CdCsH] Multiplied by reaction path degeneracy 2""")

H298 (kcal/mol) = -8.36
S298 (cal/mol*K) = -29.93
G298 (kcal/mol) = 0.56

! Template reaction: R_Addition_MultipleBond ! Flux pairs: C2H4(8), C6H11(154); C4H7(52), C6H11(154); ! Exact match found for rate rule [Cds-HH_Cds-HH;CsJ-CdCsH] ! Multiplied by reaction path degeneracy 2 C2H4(8)+C4H7(52)=C6H11(154) 7.680e+03 2.410 11.680

452.

⇔

1,4_Linear_birad_scission

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+13.0	+13.0	+13.0	+13.0

Arrhenius(A=(1e+13,'s^-1'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [RJJ] Multiplied by reaction path degeneracy 2""")

H298 (kcal/mol) = -56.17
S298 (cal/mol*K) = 15.53
G298 (kcal/mol) = -60.80

! Template reaction: 1,4_Linear_birad_scission ! Flux pairs: C6H11(155), C2H4(8); C6H11(155), C4H7(52); ! Exact match found for rate rule [RJJ] ! Multiplied by reaction path degeneracy 2 C6H11(155)=C2H4(8)+C4H7(52) 1.000e+13 0.000 0.000

453.

⇔

1,4_Linear_birad_scission

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+13.3	+13.3	+13.3	+13.3

Arrhenius(A=(2e+13,'s^-1'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [RJJ] Multiplied by reaction path degeneracy 4""")

H298 (kcal/mol) = -58.18
S298 (cal/mol*K) = 20.08
G298 (kcal/mol) = -64.17

! Template reaction: 1,4_Linear_birad_scission ! Flux pairs: C6H11(156), C2H4(8); C6H11(156), C4H7(52); ! Exact match found for rate rule [RJJ] ! Multiplied by reaction path degeneracy 4 C6H11(156)=C2H4(8)+C4H7(52) 2.000e+13 0.000 0.000

454.

⇔

2+2_cycloaddition_Cd

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	-13.2	-3.6	-0.5	+1.1

H298 (kcal/mol) = -4.67
S298 (cal/mol*K) = -35.03
G298 (kcal/mol) = 5.77

! Template reaction: 2+2_cycloaddition_Cd ! Flux pairs: C2H4(8), C6H11(157); C4H7(52), C6H11(157); ! Estimated using template [db;doublebond] for rate rule [db_2H_2H;mb_db] ! Multiplied by reaction path degeneracy 12 C2H4(8)+C4H7(52)=C6H11(157) 8.304e+11 0.000 43.720

455.

⇔

Disproportionation

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+6.4	+6.4	+6.4	+6.4

Arrhenius(A=(2.42e+12,'cm^3/(mol*s)','*|/',3), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""Exact match found for rate rule [Cd_pri_rad;C/H2/Nd_Csrad] Multiplied by reaction path degeneracy 2""")

H298 (kcal/mol) = -91.30
S298 (cal/mol*K) = -17.34
G298 (kcal/mol) = -86.14

! Template reaction: Disproportionation ! Flux pairs: C2H3(13), C4H7(52); C4H8(145), C2H4(8); ! Exact match found for rate rule [Cd_pri_rad;C/H2/Nd_Csrad] ! Multiplied by reaction path degeneracy 2 C2H3(13)+C4H8(145)=C2H4(8)+C4H7(52) 2.420e+12 0.000 0.000

456.

⇔

H_Abstraction

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+3.8	+5.1	+5.9	+6.4

Arrhenius(A=(0.01332,'cm^3/(mol*s)'), n=4.34, Ea=(0.4184,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Estimated using template [C/H3/Cd;Cd_pri_rad] for rate rule [C/H3/Cd\H_Cd\H\Cs;Cd_Cd\H2_pri_rad] Multiplied by reaction path degeneracy 6""")

H298 (kcal/mol) = -23.00
S298 (cal/mol*K) = -4.52
G298 (kcal/mol) = -21.65

! Template reaction: H_Abstraction ! Flux pairs: C2H3(13), C2H4(8); C4H8(43), C4H7(52); ! Estimated using template [C/H3/Cd;Cd_pri_rad] for rate rule [C/H3/Cd\H_Cd\H\Cs;Cd_Cd\H2_pri_rad] ! Multiplied by reaction path degeneracy 6 C4H8(43)+C2H3(13)=C2H4(8)+C4H7(52) 1.332e-02 4.340 0.100

457.

⇔

R_Addition_MultipleBond

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	-0.1	+3.3	+4.6	+5.3

Arrhenius(A=(44200,'cm^3/(mol*s)'), n=2.41, Ea=(49.8733,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [Cds-HH_Cds-HH;CsJ-CdHH] Multiplied by reaction path degeneracy 2""")

H298 (kcal/mol) = -9.31
S298 (cal/mol*K) = -28.08
G298 (kcal/mol) = -0.94

! Template reaction: R_Addition_MultipleBond ! Flux pairs: C2H4(8), C6H11(158); C4H7(52), C6H11(158); ! Exact match found for rate rule [Cds-HH_Cds-HH;CsJ-CdHH] ! Multiplied by reaction path degeneracy 2 C2H4(8)+C4H7(52)=C6H11(158) 4.420e+04 2.410 11.920

458.

⇔

1,4_Linear_birad_scission

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+13.0	+13.0	+13.0	+13.0

Arrhenius(A=(1e+13,'s^-1'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [RJJ] Multiplied by reaction path degeneracy 2""")

H298 (kcal/mol) = -58.18
S298 (cal/mol*K) = 20.38
G298 (kcal/mol) = -64.26

! Template reaction: 1,4_Linear_birad_scission ! Flux pairs: C6H11(159), C2H4(8); C6H11(159), C4H7(52); ! Exact match found for rate rule [RJJ] ! Multiplied by reaction path degeneracy 2 C6H11(159)=C2H4(8)+C4H7(52) 1.000e+13 0.000 0.000

459.

⇔

2+2_cycloaddition_Cd

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	-13.4	-3.8	-0.6	+1.0

H298 (kcal/mol) = -4.26
S298 (cal/mol*K) = -38.44
G298 (kcal/mol) = 7.19

! Template reaction: 2+2_cycloaddition_Cd ! Flux pairs: C2H4(8), C6H11(160); C4H7(52), C6H11(160); ! Estimated using template [db;doublebond] for rate rule [db_2H_2H;mb_db_HNd] ! Multiplied by reaction path degeneracy 8 C2H4(8)+C4H7(52)=C6H11(160) 5.536e+11 0.000 43.720

460.

⇔

Disproportionation

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+7.4	+7.6	+7.7	+7.8

Arrhenius(A=(925739,'m^3/(mol*s)'), n=0.55, Ea=(0.0976267,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [H_rad;XH_s_Rrad] Multiplied by reaction path degeneracy 8""")

H298 (kcal/mol) = -84.31
S298 (cal/mol*K) = -9.39
G298 (kcal/mol) = -81.51

! Template reaction: Disproportionation ! Flux pairs: H(6), H2(12); C4H8(57), C4H7(52); ! Estimated using an average for rate rule [H_rad;XH_s_Rrad] ! Multiplied by reaction path degeneracy 8 H(6)+C4H8(57)=H2(12)+C4H7(52) 9.257e+11 0.550 0.023

461.

⇔

Disproportionation

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+7.6	+7.6	+7.6	+7.6

Arrhenius(A=(4.332e+13,'cm^3/(mol*s)','*|/',2), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""Exact match found for rate rule [H_rad;Cmethyl_Csrad] Multiplied by reaction path degeneracy 12""")

H298 (kcal/mol) = -81.66
S298 (cal/mol*K) = -9.72
G298 (kcal/mol) = -78.76

! Template reaction: Disproportionation ! Flux pairs: H(6), H2(12); C4H8(144), C4H7(52); ! Exact match found for rate rule [H_rad;Cmethyl_Csrad] ! Multiplied by reaction path degeneracy 12 H(6)+C4H8(144)=H2(12)+C4H7(52) 4.332e+13 0.000 0.000

462.

⇔

H_Abstraction

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	-5.3	+0.8	+3.2	+4.6

Arrhenius(A=(0.0458,'cm^3/(mol*s)'), n=4.34, Ea=(92.8848,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [H2;C_rad/H/CdCs] Multiplied by reaction path degeneracy 2""")

H298 (kcal/mol) = 19.12
S298 (cal/mol*K) = -0.85
G298 (kcal/mol) = 19.37

! Template reaction: H_Abstraction ! Flux pairs: H2(12), H(6); C4H7(52), C4H8(27); ! Exact match found for rate rule [H2;C_rad/H/CdCs] ! Multiplied by reaction path degeneracy 2 H2(12)+C4H7(52)=H(6)+C4H8(27) 4.580e-02 4.340 22.200

463.

⇔

Disproportionation

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+6.9	+6.9	+6.9	+6.9

Arrhenius(A=(7.24e+12,'cm^3/(mol*s)','*|/',2), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""Exact match found for rate rule [H_rad;C/H2/Nd_Csrad] Multiplied by reaction path degeneracy 4""")

H298 (kcal/mol) = -84.31
S298 (cal/mol*K) = -9.39
G298 (kcal/mol) = -81.51

! Template reaction: Disproportionation ! Flux pairs: H(6), H2(12); C4H8(145), C4H7(52); ! Exact match found for rate rule [H_rad;C/H2/Nd_Csrad] ! Multiplied by reaction path degeneracy 4 H(6)+C4H8(145)=H2(12)+C4H7(52) 7.240e+12 0.000 0.000

464.

⇔

H_Abstraction

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+4.4	+6.3	+7.2	+7.7

Arrhenius(A=(6720,'cm^3/(mol*s)'), n=3.14, Ea=(17.9494,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), comment="""Exact match found for rate rule [C/H3/Cd\H_Cd\H\Cs;H_rad] Multiplied by reaction path degeneracy 6""")

H298 (kcal/mol) = -16.01
S298 (cal/mol*K) = 3.44
G298 (kcal/mol) = -17.03

! Template reaction: H_Abstraction ! Flux pairs: H(6), H2(12); C4H8(43), C4H7(52); ! Exact match found for rate rule [C/H3/Cd\H_Cd\H\Cs;H_rad] ! Multiplied by reaction path degeneracy 6 C4H8(43)+H(6)=H2(12)+C4H7(52) 6.720e+03 3.140 4.290

465.

⇔

Disproportionation

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+6.9	+6.8	+6.7	+6.7

Arrhenius(A=(6.9e+13,'cm^3/(mol*s)','*|/',1.1), n=-0.35, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""Estimated using template [C_rad/H2/Cs;Cmethyl_Csrad] for rate rule [C_rad/H2/Cs;Cmethyl_Csrad/H/Cd] Multiplied by reaction path degeneracy 3""")

H298 (kcal/mol) = -55.79
S298 (cal/mol*K) = -8.83
G298 (kcal/mol) = -53.16

! Template reaction: Disproportionation ! Flux pairs: C3H7(14), CCC(10); C4H7(52), C4H6(30); ! Estimated using template [C_rad/H2/Cs;Cmethyl_Csrad] for rate rule [C_rad/H2/Cs;Cmethyl_Csrad/H/Cd] ! Multiplied by reaction path degeneracy 3 C3H7(14)+C4H7(52)=C4H6(30)+CCC(10) 6.900e+13 -0.350 0.000

466.

⇔

Disproportionation

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+3.4	+4.7	+5.1	+5.3

Arrhenius(A=(9.64e+11,'cm^3/(mol*s)','*|/',2), n=0, Ea=(25.104,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""Exact match found for rate rule [C_rad/H2/Cs;Cdpri_Csrad]""")

H298 (kcal/mol) = -43.02
S298 (cal/mol*K) = -5.63
G298 (kcal/mol) = -41.35

! Template reaction: Disproportionation ! Flux pairs: C3H7(14), CCC(10); C4H7(52), C4H6(140); ! Exact match found for rate rule [C_rad/H2/Cs;Cdpri_Csrad] C3H7(14)+C4H7(52)=CCC(10)+C4H6(140) 9.640e+11 0.000 6.000

467.

⇔

Disproportionation

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+6.4	+6.3	+6.3	+6.2

Arrhenius(A=(1.526e+12,'cm^3/(mol*s)'), n=0, Ea=(-2.3012,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Estimated using template [C_rad/H/OneDeC;C/H2/Nd_Rrad] for rate rule [C_rad/H/OneDeC;C/H2/Nd_Csrad] Multiplied by reaction path degeneracy 2""")

H298 (kcal/mol) = -52.00
S298 (cal/mol*K) = -2.52
G298 (kcal/mol) = -51.25

! Template reaction: Disproportionation ! Flux pairs: C3H7(14), C3H6(18); C4H7(52), C4H8(27); ! Estimated using template [C_rad/H/OneDeC;C/H2/Nd_Rrad] for rate rule [C_rad/H/OneDeC;C/H2/Nd_Csrad] ! Multiplied by reaction path degeneracy 2 C3H7(14)+C4H7(52)=C3H6(18)+C4H8(27) 1.526e+12 0.000 -0.550

468.

⇔

Disproportionation

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+6.8	+7.1	+7.2	+7.3

Arrhenius(A=(215079,'m^3/(mol*s)'), n=0.607794, Ea=(1.90603,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [Y_rad;XH_s_Rrad] Multiplied by reaction path degeneracy 4""")

H298 (kcal/mol) = -78.55
S298 (cal/mol*K) = -17.71
G298 (kcal/mol) = -73.28

! Template reaction: Disproportionation ! Flux pairs: C3H6(20), C3H7(14); C4H8(57), C4H7(52); ! Estimated using an average for rate rule [Y_rad;XH_s_Rrad] ! Multiplied by reaction path degeneracy 4 C3H6(20)+C4H8(57)=C3H7(14)+C4H7(52) 2.151e+11 0.608 0.456

469.

⇔

Disproportionation

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+7.0	+6.9	+6.9	+6.9

H298 (kcal/mol) = -75.90
S298 (cal/mol*K) = -18.05
G298 (kcal/mol) = -70.53

! Template reaction: Disproportionation ! Flux pairs: C3H6(20), C3H7(14); C4H8(144), C4H7(52); ! Estimated using an average for rate rule [Y_rad;Cmethyl_Csrad] ! Multiplied by reaction path degeneracy 6 C3H6(20)+C4H8(144)=C3H7(14)+C4H7(52) 3.336e+13 -0.192 -0.001

470.

⇔

Disproportionation

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+6.6	+6.8	+6.9	+6.9

Arrhenius(A=(1.84541e+07,'m^3/(mol*s)'), n=-0.07, Ea=(5.0208,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [C_rad/H2/Cs;XH_s_Rrad] Multiplied by reaction path degeneracy 8""")

H298 (kcal/mol) = -81.20
S298 (cal/mol*K) = -15.24
G298 (kcal/mol) = -76.66

! Template reaction: Disproportionation ! Flux pairs: C3H6(21), C3H7(14); C4H8(57), C4H7(52); ! Estimated using an average for rate rule [C_rad/H2/Cs;XH_s_Rrad] ! Multiplied by reaction path degeneracy 8 C3H6(21)+C4H8(57)=C3H7(14)+C4H7(52) 1.845e+13 -0.070 1.200

471.

⇔

Disproportionation

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+7.5	+7.4	+7.3	+7.3

Arrhenius(A=(2.76e+14,'cm^3/(mol*s)','*|/',1.1), n=-0.35, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""Exact match found for rate rule [C_rad/H2/Cs;Cmethyl_Csrad] Multiplied by reaction path degeneracy 12""")

H298 (kcal/mol) = -78.55
S298 (cal/mol*K) = -15.58
G298 (kcal/mol) = -73.91

! Template reaction: Disproportionation ! Flux pairs: C3H6(21), C3H7(14); C4H8(144), C4H7(52); ! Exact match found for rate rule [C_rad/H2/Cs;Cmethyl_Csrad] ! Multiplied by reaction path degeneracy 12 C3H6(21)+C4H8(144)=C3H7(14)+C4H7(52) 2.760e+14 -0.350 0.000

472.

⇔

H_Abstraction

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	-5.2	+0.8	+3.1	+4.4

Arrhenius(A=(0.027,'cm^3/(mol*s)'), n=4.34, Ea=(89.1192,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [C/H3/Cs;C_rad/H/CdCs] Multiplied by reaction path degeneracy 3""")

H298 (kcal/mol) = 16.01
S298 (cal/mol*K) = 5.01
G298 (kcal/mol) = 14.52

! Template reaction: H_Abstraction ! Flux pairs: C3H7(14), C3H6(21); C4H7(52), C4H8(27); ! Exact match found for rate rule [C/H3/Cs;C_rad/H/CdCs] ! Multiplied by reaction path degeneracy 3 C3H7(14)+C4H7(52)=C3H6(21)+C4H8(27) 2.700e-02 4.340 21.300

473.

⇔

H_Abstraction

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+1.9	+4.1	+5.2	+6.0

Arrhenius(A=(1.866e-10,'m^3/(mol*s)'), n=4.87, Ea=(14.644,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [C/H3/Cs\H2\Cs;Cd_rad] for rate rule [C/H3/Cs\H2\Cs;Cd_pri_rad] Multiplied by reaction path degeneracy 6""")

H298 (kcal/mol) = -3.50
S298 (cal/mol*K) = 0.86
G298 (kcal/mol) = -3.76

! Template reaction: H_Abstraction ! Flux pairs: CCC(10), C3H7(14); C4H6(105), C4H7(52); ! Estimated using template [C/H3/Cs\H2\Cs;Cd_rad] for rate rule [C/H3/Cs\H2\Cs;Cd_pri_rad] ! Multiplied by reaction path degeneracy 6 CCC(10)+C4H6(105)=C3H7(14)+C4H7(52) 1.866e-04 4.870 3.500

474.

⇔

R_Addition_MultipleBond

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+1.3	+3.2	+4.0	+4.5

Arrhenius(A=(0.00139856,'m^3/(mol*s)'), n=2.42133, Ea=(22.5959,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [Cds_Cds;CsJ-CsHH]""")

H298 (kcal/mol) = -6.89
S298 (cal/mol*K) = -30.90
G298 (kcal/mol) = 2.32

! Template reaction: R_Addition_MultipleBond ! Flux pairs: C3H7(14), C7H14(161); C4H7(52), C7H14(161); ! Estimated using an average for rate rule [Cds_Cds;CsJ-CsHH] C3H7(14)+C4H7(52)=C7H14(161) 1.399e+03 2.421 5.401

475.

⇔

R_Addition_MultipleBond

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+1.9	+3.7	+4.5	+5.0

Arrhenius(A=(0.00319385,'m^3/(mol*s)'), n=2.443, Ea=(21.4376,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [Cd_R;CsJ-CsHH]""")

H298 (kcal/mol) = -8.90
S298 (cal/mol*K) = -26.35
G298 (kcal/mol) = -1.05

! Template reaction: R_Addition_MultipleBond ! Flux pairs: C3H7(14), C7H14(162); C4H7(52), C7H14(162); ! Estimated using an average for rate rule [Cd_R;CsJ-CsHH] C3H7(14)+C4H7(52)=C7H14(162) 3.194e+03 2.443 5.124

476.

⇔

R_Recombination

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+7.7	+7.5	+7.4	+7.3

Arrhenius(A=(9.79337e+08,'m^3/(mol*s)'), n=-0.525, Ea=(-1.046,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [C_rad/H2/Cs;C_sec_rad] for rate rule [C_rad/H2/Cs;C_rad/H/CdCs]""")

H298 (kcal/mol) = -73.43
S298 (cal/mol*K) = -40.75
G298 (kcal/mol) = -61.29

! Template reaction: R_Recombination ! Flux pairs: C3H7(14), C7H14(163); C4H7(52), C7H14(163); ! Estimated using template [C_rad/H2/Cs;C_sec_rad] for rate rule [C_rad/H2/Cs;C_rad/H/CdCs] C3H7(14)+C4H7(52)=C7H14(163) 9.793e+14 -0.525 -0.250

477.

⇔

Disproportionation

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+6.5	+6.5	+6.5	+6.5

Arrhenius(A=(2.9e+12,'cm^3/(mol*s)','*|/',3), n=0, Ea=(-0.54392,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""Exact match found for rate rule [C_rad/H2/Cd;C/H2/Nd_Csrad] Multiplied by reaction path degeneracy 2""")

H298 (kcal/mol) = -55.11
S298 (cal/mol*K) = -5.11
G298 (kcal/mol) = -53.59

! Template reaction: Disproportionation ! Flux pairs: C3H7(14), C3H6(18); C4H7(52), C4H8(43); ! Exact match found for rate rule [C_rad/H2/Cd;C/H2/Nd_Csrad] ! Multiplied by reaction path degeneracy 2 C3H7(14)+C4H7(52)=C4H8(43)+C3H6(18) 2.900e+12 0.000 -0.130

478.

⇔

Disproportionation

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+6.5	+6.6	+6.7	+6.8

Arrhenius(A=(236339,'m^3/(mol*s)'), n=0.419405, Ea=(0.273952,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [Y_rad;C/H2/Nd_Csrad] Multiplied by reaction path degeneracy 2""")

H298 (kcal/mol) = -78.55
S298 (cal/mol*K) = -17.71
G298 (kcal/mol) = -73.28

! Template reaction: Disproportionation ! Flux pairs: C3H6(20), C3H7(14); C4H8(145), C4H7(52); ! Estimated using an average for rate rule [Y_rad;C/H2/Nd_Csrad] ! Multiplied by reaction path degeneracy 2 C3H6(20)+C4H8(145)=C3H7(14)+C4H7(52) 2.363e+11 0.419 0.065

479.

⇔

Disproportionation

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+6.8	+6.8	+6.8	+6.8

H298 (kcal/mol) = -81.20
S298 (cal/mol*K) = -15.24
G298 (kcal/mol) = -76.66

! Template reaction: Disproportionation ! Flux pairs: C3H6(21), C3H7(14); C4H8(145), C4H7(52); ! Exact match found for rate rule [C_rad/H2/Cs;C/H2/Nd_Csrad] ! Multiplied by reaction path degeneracy 4 C3H6(21)+C4H8(145)=C3H7(14)+C4H7(52) 5.800e+12 0.000 0.000

480.

⇔

H_Abstraction

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+1.1	+3.5	+4.6	+5.3

Arrhenius(A=(0.00348,'cm^3/(mol*s)'), n=4.34, Ea=(20.92,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Estimated using template [C/H3/Cd;C_rad/H2/Cs] for rate rule [C/H3/Cd\H_Cd\H\Cs;C_rad/H2/Cs] Multiplied by reaction path degeneracy 12""")

H298 (kcal/mol) = -12.90
S298 (cal/mol*K) = -2.42
G298 (kcal/mol) = -12.18

! Template reaction: H_Abstraction ! Flux pairs: C3H6(21), C3H7(14); C4H8(43), C4H7(52); ! Estimated using template [C/H3/Cd;C_rad/H2/Cs] for rate rule [C/H3/Cd\H_Cd\H\Cs;C_rad/H2/Cs] ! Multiplied by reaction path degeneracy 12 C4H8(43)+C3H6(21)=C3H7(14)+C4H7(52) 3.480e-03 4.340 5.000

481.

⇔

H_Abstraction

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	-1.4	+2.0	+3.5	+4.4

Arrhenius(A=(0.00128,'cm^3/(mol*s)'), n=4.34, Ea=(40.5848,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [Cd/H/NonDeC;C_rad/H2/Cs]""")

H298 (kcal/mol) = 7.90
S298 (cal/mol*K) = -2.98
G298 (kcal/mol) = 8.79

! Template reaction: H_Abstraction ! Flux pairs: C3H7(14), CCC(10); C4H7(52), C4H6(143); ! Exact match found for rate rule [Cd/H/NonDeC;C_rad/H2/Cs] C3H7(14)+C4H7(52)=CCC(10)+C4H6(143) 1.280e-03 4.340 9.700

482.

⇔

R_Addition_MultipleBond

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+1.9	+3.7	+4.5	+5.0

Arrhenius(A=(0.00319385,'m^3/(mol*s)'), n=2.443, Ea=(21.4376,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [Cd_R;CsJ-CsHH]""")

H298 (kcal/mol) = -6.89
S298 (cal/mol*K) = -31.20
G298 (kcal/mol) = 2.41

! Template reaction: R_Addition_MultipleBond ! Flux pairs: C3H7(14), C7H14(164); C4H7(52), C7H14(164); ! Estimated using an average for rate rule [Cd_R;CsJ-CsHH] C3H7(14)+C4H7(52)=C7H14(164) 3.194e+03 2.443 5.124

483.

⇔

R_Recombination

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+7.4	+7.3	+7.3	+7.3

Arrhenius(A=(2.05e+13,'cm^3/(mol*s)'), n=0, Ea=(-0.54392,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""Exact match found for rate rule [C_rad/H2/Cs;C_rad/H2/Cd]""")

H298 (kcal/mol) = -74.38
S298 (cal/mol*K) = -38.90
G298 (kcal/mol) = -62.79

! Template reaction: R_Recombination ! Flux pairs: C3H7(14), C7H14(165); C4H7(52), C7H14(165); ! Exact match found for rate rule [C_rad/H2/Cs;C_rad/H2/Cd] C3H7(14)+C4H7(52)=C7H14(165) 2.050e+13 0.000 -0.130

484.

⇔

Disproportionation

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+3.8	+5.1	+5.5	+5.7

Arrhenius(A=(2.41e+12,'cm^3/(mol*s)','*|/',3), n=0, Ea=(25.104,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""Exact match found for rate rule [Cd_pri_rad;Cdpri_Csrad]""")

H298 (kcal/mol) = -53.12
S298 (cal/mol*K) = -4.98
G298 (kcal/mol) = -51.64

! Template reaction: Disproportionation ! Flux pairs: C2H3(13), C2H4(8); C4H7(52), C4H6(140); ! Exact match found for rate rule [Cd_pri_rad;Cdpri_Csrad] C2H3(13)+C4H7(52)=C2H4(8)+C4H6(140) 2.410e+12 0.000 6.000

485.

⇔

Disproportionation

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+6.4	+6.3	+6.3	+6.2

Arrhenius(A=(1.526e+12,'cm^3/(mol*s)'), n=0, Ea=(-2.3012,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Estimated using template [C_rad/H/OneDeC;XH_Rrad] for rate rule [C_rad/H/OneDeC;Cd_Cdrad] Multiplied by reaction path degeneracy 2""")

H298 (kcal/mol) = -50.74
S298 (cal/mol*K) = -5.62
G298 (kcal/mol) = -49.07

! Template reaction: Disproportionation ! Flux pairs: C2H3(13), C#C(25); C4H7(52), C4H8(27); ! Estimated using template [C_rad/H/OneDeC;XH_Rrad] for rate rule [C_rad/H/OneDeC;Cd_Cdrad] ! Multiplied by reaction path degeneracy 2 C2H3(13)+C4H7(52)=C4H8(27)+C#C(25) 1.526e+12 0.000 -0.550

486.

⇔

Disproportionation

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+7.1	+7.4	+7.5	+7.6

Arrhenius(A=(430158,'m^3/(mol*s)'), n=0.607794, Ea=(1.90603,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [Y_rad;XH_s_Rrad] Multiplied by reaction path degeneracy 8""")

H298 (kcal/mol) = -91.30
S298 (cal/mol*K) = -13.21
G298 (kcal/mol) = -87.37

! Template reaction: Disproportionation ! Flux pairs: C2H2(26), C4H7(52); C4H8(57), C2H3(13); ! Estimated using an average for rate rule [Y_rad;XH_s_Rrad] ! Multiplied by reaction path degeneracy 8 C4H8(57)+C2H2(26)=C2H3(13)+C4H7(52) 4.302e+11 0.608 0.456

487.

⇔

Disproportionation

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+7.3	+7.2	+7.2	+7.2

H298 (kcal/mol) = -88.65
S298 (cal/mol*K) = -13.55
G298 (kcal/mol) = -84.62

! Template reaction: Disproportionation ! Flux pairs: C2H2(26), C4H7(52); C4H8(144), C2H3(13); ! Estimated using an average for rate rule [Y_rad;Cmethyl_Csrad] ! Multiplied by reaction path degeneracy 12 C4H8(144)+C2H2(26)=C2H3(13)+C4H7(52) 6.673e+13 -0.192 -0.001

488.

⇔

H_Abstraction

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+0.3	+3.2	+4.5	+5.4

Arrhenius(A=(0.001016,'cm^3/(mol*s)'), n=4.59, Ea=(29.9574,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Estimated using an average for rate rule [C/H2/Cd\H_Cd\H2/Cs\H3;Y_rad] Multiplied by reaction path degeneracy 4""")

H298 (kcal/mol) = -26.11
S298 (cal/mol*K) = -2.98
G298 (kcal/mol) = -25.22

! Template reaction: H_Abstraction ! Flux pairs: C2H2(26), C2H3(13); C4H8(27), C4H7(52); ! Estimated using an average for rate rule [C/H2/Cd\H_Cd\H2/Cs\H3;Y_rad] ! Multiplied by reaction path degeneracy 4 C4H8(27)+C2H2(26)=C2H3(13)+C4H7(52) 1.016e-03 4.590 7.160

489.

⇔

H_Abstraction

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+1.3	+4.0	+5.2	+5.9

Arrhenius(A=(0.0185,'cm^3/(mol*s)'), n=4.34, Ea=(25.5224,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Estimated using template [Cd_pri;Cd_pri_rad] for rate rule [Cd/H2/NonDeC;Cd_Cd\H2_pri_rad] Multiplied by reaction path degeneracy 2""")

H298 (kcal/mol) = -6.60
S298 (cal/mol*K) = -0.21
G298 (kcal/mol) = -6.54

! Template reaction: H_Abstraction ! Flux pairs: C2H3(13), C2H4(8); C4H7(52), C4H6(105); ! Estimated using template [Cd_pri;Cd_pri_rad] for rate rule [Cd/H2/NonDeC;Cd_Cd\H2_pri_rad] ! Multiplied by reaction path degeneracy 2 C2H3(13)+C4H7(52)=C2H4(8)+C4H6(105) 1.850e-02 4.340 6.100

490.

⇔

R_Addition_MultipleBond

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+3.6	+4.8	+5.4	+5.7

Arrhenius(A=(0.00972165,'m^3/(mol*s)'), n=2.4093, Ea=(8.17985,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [Cds_Cds;CdsJ-H]""")

H298 (kcal/mol) = -21.11
S298 (cal/mol*K) = -29.33
G298 (kcal/mol) = -12.37

! Template reaction: R_Addition_MultipleBond ! Flux pairs: C2H3(13), C6H10(166); C4H7(52), C6H10(166); ! Estimated using an average for rate rule [Cds_Cds;CdsJ-H] C2H3(13)+C4H7(52)=C6H10(166) 9.722e+03 2.409 1.955

491.

⇔

R_Addition_MultipleBond

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+3.3	+4.7	+5.3	+5.7

Arrhenius(A=(0.013076,'m^3/(mol*s)'), n=2.40977, Ea=(12.7334,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [Cd_R;CdsJ-H]""")

H298 (kcal/mol) = -21.77
S298 (cal/mol*K) = -24.77
G298 (kcal/mol) = -14.39

! Template reaction: R_Addition_MultipleBond ! Flux pairs: C2H3(13), C6H10(167); C4H7(52), C6H10(167); ! Estimated using an average for rate rule [Cd_R;CdsJ-H] C2H3(13)+C4H7(52)=C6H10(167) 1.308e+04 2.410 3.043

492.

⇔

R_Recombination

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+7.9	+8.0	+8.0	+8.0

H298 (kcal/mol) = -86.09
S298 (cal/mol*K) = -40.89
G298 (kcal/mol) = -73.91

! Template reaction: R_Recombination ! Flux pairs: C2H3(13), C6H10(168); C4H7(52), C6H10(168); ! Estimated using template [Y_rad;C_rad/H/OneDeC] for rate rule [Cd_pri_rad;C_rad/H/CdCs] C2H3(13)+C4H7(52)=C6H10(168) 2.920e+13 0.180 0.124

493.

⇔

Disproportionation

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+5.9	+6.2	+6.5	+6.7

Arrhenius(A=(2.27684,'m^3/(mol*s)'), n=1.87, Ea=(-4.64424,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [Cs_rad;CH_d_Rrad] for rate rule [C_rad/H2/Cd;Cd_Cdrad] Multiplied by reaction path degeneracy 2""")

H298 (kcal/mol) = -53.85
S298 (cal/mol*K) = -8.21
G298 (kcal/mol) = -51.41

! Template reaction: Disproportionation ! Flux pairs: C2H3(13), C#C(25); C4H7(52), C4H8(43); ! Estimated using template [Cs_rad;CH_d_Rrad] for rate rule [C_rad/H2/Cd;Cd_Cdrad] ! Multiplied by reaction path degeneracy 2 C2H3(13)+C4H7(52)=C4H8(43)+C#C(25) 2.277e+06 1.870 -1.110

494.

⇔

Disproportionation

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+6.8	+6.9	+7.0	+7.1

H298 (kcal/mol) = -91.30
S298 (cal/mol*K) = -13.21
G298 (kcal/mol) = -87.37

! Template reaction: Disproportionation ! Flux pairs: C2H2(26), C4H7(52); C4H8(145), C2H3(13); ! Estimated using an average for rate rule [Y_rad;C/H2/Nd_Csrad] ! Multiplied by reaction path degeneracy 4 C4H8(145)+C2H2(26)=C2H3(13)+C4H7(52) 4.727e+11 0.419 0.065

495.

⇔

H_Abstraction

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+3.2	+5.5	+6.6	+7.3

Arrhenius(A=(1.16753e-05,'m^3/(mol*s)'), n=3.86733, Ea=(22.2659,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [C/H3/Cd\H_Cd\H\Cs;Y_rad] Multiplied by reaction path degeneracy 12""")

H298 (kcal/mol) = -23.00
S298 (cal/mol*K) = -0.39
G298 (kcal/mol) = -22.88

! Template reaction: H_Abstraction ! Flux pairs: C2H2(26), C2H3(13); C4H8(43), C4H7(52); ! Estimated using an average for rate rule [C/H3/Cd\H_Cd\H\Cs;Y_rad] ! Multiplied by reaction path degeneracy 12 C4H8(43)+C2H2(26)=C2H3(13)+C4H7(52) 1.168e+01 3.867 5.322

496.

⇔

H_Abstraction

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	-0.9	+2.3	+3.6	+4.4

H298 (kcal/mol) = -2.20
S298 (cal/mol*K) = -2.33
G298 (kcal/mol) = -1.50

! Template reaction: H_Abstraction ! Flux pairs: C2H3(13), C2H4(8); C4H7(52), C4H6(143); ! Estimated using template [Cd/H/NonDeC;Cd_pri_rad] for rate rule [Cd/H/NonDeC;Cd_Cd\H2_pri_rad] C2H3(13)+C4H7(52)=C2H4(8)+C4H6(143) 8.420e-01 3.500 9.670

497.

⇔

R_Addition_MultipleBond

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+3.3	+4.7	+5.3	+5.7

Arrhenius(A=(0.013076,'m^3/(mol*s)'), n=2.40977, Ea=(12.7334,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [Cd_R;CdsJ-H]""")

H298 (kcal/mol) = -21.11
S298 (cal/mol*K) = -29.63
G298 (kcal/mol) = -12.28

! Template reaction: R_Addition_MultipleBond ! Flux pairs: C2H3(13), C6H10(169); C4H7(52), C6H10(169); ! Estimated using an average for rate rule [Cd_R;CdsJ-H] C2H3(13)+C4H7(52)=C6H10(169) 1.308e+04 2.410 3.043

498.

⇔

R_Recombination

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+7.7	+7.7	+7.7	+7.7

Arrhenius(A=(5.86966e+07,'m^3/(mol*s)'), n=-0.0328125, Ea=(-0.040271,'kJ/mol'), T0=(1,'K'), comment="""Estimated using average of templates [Y_rad;C_rad/H2/Cd] + [Cd_pri_rad;Cs_rad] for rate rule [Cd_pri_rad;C_rad/H2/Cd]""")

H298 (kcal/mol) = -86.95
S298 (cal/mol*K) = -37.30
G298 (kcal/mol) = -75.84

! Template reaction: R_Recombination ! Flux pairs: C2H3(13), C6H10(170); C4H7(52), C6H10(170); ! Estimated using average of templates [Y_rad;C_rad/H2/Cd] + [Cd_pri_rad;Cs_rad] for rate rule [Cd_pri_rad;C_rad/H2/Cd] C2H3(13)+C4H7(52)=C6H10(170) 5.870e+13 -0.033 -0.010

499.

⇔

Disproportionation

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+5.5	+5.8	+6.0	+6.1

H298 (kcal/mol) = -53.85
S298 (cal/mol*K) = -5.46
G298 (kcal/mol) = -52.23

! Template reaction: Disproportionation ! Flux pairs: C4H6(54), C4H7(52); C2H3(13), C#C(25); ! Estimated using average of templates [Y_rad_birad_trirad_quadrad;Cd_Cdrad] + [Y_rad;CH_d_Rrad] for rate rule [Y_rad;Cd_Cdrad] ! Multiplied by reaction path degeneracy 2 C2H3(13)+C4H6(54)=C4H7(52)+C#C(25) 1.295e+11 0.321 1.090

500.

⇔

Disproportionation

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+6.4	+6.8	+7.0	+7.2

H298 (kcal/mol) = -70.25
S298 (cal/mol*K) = -12.52
G298 (kcal/mol) = -66.52

! Template reaction: Disproportionation ! Flux pairs: C4H6(105), C4H7(52); C2H3(13), C#C(25); ! Estimated using template [Y_rad;CH_d_Rrad] for rate rule [Cd_pri_rad;Cd_Cdrad] ! Multiplied by reaction path degeneracy 2 C2H3(13)+C4H6(105)=C4H7(52)+C#C(25) 6.447e+06 1.902 -1.131

501.

⇔

H_Abstraction

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	-0.0	+2.9	+4.2	+5.1

Arrhenius(A=(0.000508,'cm^3/(mol*s)'), n=4.59, Ea=(29.9574,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Estimated using template [C/H2/Cd\H_Cd\H2/Cs\H3;Y_rad] for rate rule [C/H2/Cd\H_Cd\H2/Cs\H3;Ct_rad/Ct] Multiplied by reaction path degeneracy 2""")

H298 (kcal/mol) = -47.61
S298 (cal/mol*K) = -6.45
G298 (kcal/mol) = -45.69

! Template reaction: H_Abstraction ! Flux pairs: C2H(31), C#C(25); C4H8(27), C4H7(52); ! Estimated using template [C/H2/Cd\H_Cd\H2/Cs\H3;Y_rad] for rate rule [C/H2/Cd\H_Cd\H2/Cs\H3;Ct_rad/Ct] ! Multiplied by reaction path degeneracy 2 C2H(31)+C4H8(27)=C4H7(52)+C#C(25) 5.080e-04 4.590 7.160

502.

⇔

R_Addition_MultipleBond

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	-0.7	+2.8	+4.2	+4.9

Arrhenius(A=(24600,'cm^3/(mol*s)'), n=2.41, Ea=(53.6389,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [Ct-H_Ct-H;CsJ-CdCsH] Multiplied by reaction path degeneracy 2""")

H298 (kcal/mol) = -9.24
S298 (cal/mol*K) = -30.92
G298 (kcal/mol) = -0.03

! Template reaction: R_Addition_MultipleBond ! Flux pairs: C#C(25), C6H9(171); C4H7(52), C6H9(171); ! Exact match found for rate rule [Ct-H_Ct-H;CsJ-CdCsH] ! Multiplied by reaction path degeneracy 2 C4H7(52)+C#C(25)=C6H9(171) 2.460e+04 2.410 12.820

503.

⇔

1,4_Linear_birad_scission

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+13.0	+13.0	+13.0	+13.0

Arrhenius(A=(1e+13,'s^-1'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [RJJ] Multiplied by reaction path degeneracy 2""")

H298 (kcal/mol) = -55.08
S298 (cal/mol*K) = 14.80
G298 (kcal/mol) = -59.49

! Template reaction: 1,4_Linear_birad_scission ! Flux pairs: C6H9(172), C#C(25); C6H9(172), C4H7(52); ! Exact match found for rate rule [RJJ] ! Multiplied by reaction path degeneracy 2 C6H9(172)=C4H7(52)+C#C(25) 1.000e+13 0.000 0.000

504.

⇔

1,4_Linear_birad_scission

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+13.3	+13.3	+13.3	+13.3

Arrhenius(A=(2e+13,'s^-1'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [RJJ] Multiplied by reaction path degeneracy 4""")

H298 (kcal/mol) = -55.74
S298 (cal/mol*K) = 19.35
G298 (kcal/mol) = -61.51

! Template reaction: 1,4_Linear_birad_scission ! Flux pairs: C6H9(173), C#C(25); C6H9(173), C4H7(52); ! Exact match found for rate rule [RJJ] ! Multiplied by reaction path degeneracy 4 C6H9(173)=C4H7(52)+C#C(25) 2.000e+13 0.000 0.000

505.

⇔

H_Abstraction

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+2.9	+5.2	+6.3	+7.0

Arrhenius(A=(5.83767e-06,'m^3/(mol*s)'), n=3.86733, Ea=(22.2659,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [C/H3/Cd\H_Cd\H\Cs;Y_rad] for rate rule [C/H3/Cd\H_Cd\H\Cs;Ct_rad/Ct] Multiplied by reaction path degeneracy 6""")

H298 (kcal/mol) = -44.50
S298 (cal/mol*K) = -3.86
G298 (kcal/mol) = -43.35

! Template reaction: H_Abstraction ! Flux pairs: C2H(31), C#C(25); C4H8(43), C4H7(52); ! Estimated using template [C/H3/Cd\H_Cd\H\Cs;Y_rad] for rate rule [C/H3/Cd\H_Cd\H\Cs;Ct_rad/Ct] ! Multiplied by reaction path degeneracy 6 C4H8(43)+C2H(31)=C4H7(52)+C#C(25) 5.838e+00 3.867 5.322

506.

⇔

R_Addition_MultipleBond

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+0.4	+3.8	+5.1	+5.8

Arrhenius(A=(476000,'cm^3/(mol*s)'), n=2.26, Ea=(51.4632,'kJ/mol'), T0=(1,'K'), comment="""Ct-H_Ct-H;CsJ-CdHH from training reaction 44 Exact match found for rate rule [Ct-H_Ct-H;CsJ-CdHH] Multiplied by reaction path degeneracy 2""")

H298 (kcal/mol) = -10.10
S298 (cal/mol*K) = -27.33
G298 (kcal/mol) = -1.96

! Template reaction: R_Addition_MultipleBond ! Flux pairs: C#C(25), C6H9(174); C4H7(52), C6H9(174); ! Ct-H_Ct-H;CsJ-CdHH from training reaction 44 ! Exact match found for rate rule [Ct-H_Ct-H;CsJ-CdHH] ! Multiplied by reaction path degeneracy 2 C4H7(52)+C#C(25)=C6H9(174) 4.760e+05 2.260 12.300

507.

⇔

1,4_Linear_birad_scission

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+13.0	+13.0	+13.0	+13.0

Arrhenius(A=(1e+13,'s^-1'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [RJJ] Multiplied by reaction path degeneracy 2""")

H298 (kcal/mol) = -55.74
S298 (cal/mol*K) = 19.65
G298 (kcal/mol) = -61.60

! Template reaction: 1,4_Linear_birad_scission ! Flux pairs: C6H9(175), C#C(25); C6H9(175), C4H7(52); ! Exact match found for rate rule [RJJ] ! Multiplied by reaction path degeneracy 2 C6H9(175)=C4H7(52)+C#C(25) 1.000e+13 0.000 0.000

509.

⇔

Disproportionation

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+3.8	+5.1	+5.5	+5.7

Arrhenius(A=(2.41e+12,'cm^3/(mol*s)','*|/',3), n=0, Ea=(25.104,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""Exact match found for rate rule [Cd_pri_rad;Cdpri_Csrad]""")

H298 (kcal/mol) = -53.12
S298 (cal/mol*K) = -2.22
G298 (kcal/mol) = -52.46

! Template reaction: Disproportionation ! Flux pairs: C3H5(32), C3H6(18); C4H7(52), C4H6(140); ! Exact match found for rate rule [Cd_pri_rad;Cdpri_Csrad] C3H5(32)+C4H7(52)=C3H6(18)+C4H6(140) 2.410e+12 0.000 6.000

510.

⇔

Disproportionation

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+6.1	+6.0	+6.0	+5.9

Arrhenius(A=(7.63e+11,'cm^3/(mol*s)'), n=0, Ea=(-2.3012,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Estimated using template [C_rad/H/OneDeC;XH_Rrad] for rate rule [C_rad/H/OneDeC;Cd_Cdrad]""")

H298 (kcal/mol) = -52.45
S298 (cal/mol*K) = -2.95
G298 (kcal/mol) = -51.57

! Template reaction: Disproportionation ! Flux pairs: C3H5(32), C#CC(38); C4H7(52), C4H8(27); ! Estimated using template [C_rad/H/OneDeC;XH_Rrad] for rate rule [C_rad/H/OneDeC;Cd_Cdrad] C3H5(32)+C4H7(52)=C#CC(38)+C4H8(27) 7.630e+11 0.000 -0.550

511.

⇔

Disproportionation

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+6.2	+6.5	+6.5	+6.6

Arrhenius(A=(8.3513e+06,'m^3/(mol*s)'), n=-0.07, Ea=(4.69445,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [C_rad/H2/Cd;XH_s_Rrad] Multiplied by reaction path degeneracy 4""")

H298 (kcal/mol) = -61.70
S298 (cal/mol*K) = -13.99
G298 (kcal/mol) = -57.53

! Template reaction: Disproportionation ! Flux pairs: C3H4(41), C4H7(52); C4H8(57), C3H5(32); ! Estimated using an average for rate rule [C_rad/H2/Cd;XH_s_Rrad] ! Multiplied by reaction path degeneracy 4 C3H4(41)+C4H8(57)=C3H5(32)+C4H7(52) 8.351e+12 -0.070 1.122

512.

⇔

Disproportionation

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+7.3	+7.1	+7.0	+7.0

Arrhenius(A=(1.374e+14,'cm^3/(mol*s)','*|/',3), n=-0.35, Ea=(-0.54392,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""Exact match found for rate rule [C_rad/H2/Cd;Cmethyl_Csrad] Multiplied by reaction path degeneracy 6""")

H298 (kcal/mol) = -59.05
S298 (cal/mol*K) = -14.33
G298 (kcal/mol) = -54.78

! Template reaction: Disproportionation ! Flux pairs: C3H4(41), C4H7(52); C4H8(144), C3H5(32); ! Exact match found for rate rule [C_rad/H2/Cd;Cmethyl_Csrad] ! Multiplied by reaction path degeneracy 6 C3H4(41)+C4H8(144)=C3H5(32)+C4H7(52) 1.374e+14 -0.350 -0.130

513.

⇔

H_Abstraction

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	-3.6	+1.1	+3.0	+4.1

Arrhenius(A=(3.23846e-09,'m^3/(mol*s)'), n=4.34, Ea=(65.6888,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [C/H3/OneDe;C_rad/H/CdCs] Multiplied by reaction path degeneracy 3""")

H298 (kcal/mol) = -3.49
S298 (cal/mol*K) = 3.76
G298 (kcal/mol) = -4.61

! Template reaction: H_Abstraction ! Flux pairs: C3H5(32), C3H4(41); C4H7(52), C4H8(27); ! Estimated using an average for rate rule [C/H3/OneDe;C_rad/H/CdCs] ! Multiplied by reaction path degeneracy 3 C3H5(32)+C4H7(52)=C3H4(41)+C4H8(27) 3.238e-03 4.340 15.700

514.

⇔

H_Abstraction

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	-0.0	+2.9	+4.2	+5.1

Arrhenius(A=(0.000508,'cm^3/(mol*s)'), n=4.59, Ea=(29.9574,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Estimated using an average for rate rule [C/H2/Cd\H_Cd\H2/Cs\H3;Y_rad] Multiplied by reaction path degeneracy 2""")

H298 (kcal/mol) = -23.91
S298 (cal/mol*K) = -4.78
G298 (kcal/mol) = -22.49

! Template reaction: H_Abstraction ! Flux pairs: C3H4(42), C3H5(32); C4H8(27), C4H7(52); ! Estimated using an average for rate rule [C/H2/Cd\H_Cd\H2/Cs\H3;Y_rad] ! Multiplied by reaction path degeneracy 2 C3H4(42)+C4H8(27)=C3H5(32)+C4H7(52) 5.080e-04 4.590 7.160

515.

⇔

H_Abstraction

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+1.3	+4.0	+5.2	+5.9

H298 (kcal/mol) = -6.60
S298 (cal/mol*K) = 2.55
G298 (kcal/mol) = -7.36

! Template reaction: H_Abstraction ! Flux pairs: C3H5(32), C3H6(18); C4H7(52), C4H6(105); ! Estimated using template [Cd_pri;Cd_pri_rad] for rate rule [Cd/H2/NonDeC;Cd_Cd\H\Cs_pri_rad] ! Multiplied by reaction path degeneracy 2 C3H5(32)+C4H7(52)=C3H6(18)+C4H6(105) 1.850e-02 4.340 6.100

516.

⇔

R_Addition_MultipleBond

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+3.6	+4.8	+5.4	+5.7

Arrhenius(A=(0.00972165,'m^3/(mol*s)'), n=2.4093, Ea=(8.17985,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [Cds_Cds;CdsJ-H]""")

H298 (kcal/mol) = -21.11
S298 (cal/mol*K) = -29.33
G298 (kcal/mol) = -12.37

! Template reaction: R_Addition_MultipleBond ! Flux pairs: C3H5(32), C7H12(176); C4H7(52), C7H12(176); ! Estimated using an average for rate rule [Cds_Cds;CdsJ-H] C3H5(32)+C4H7(52)=C7H12(176) 9.722e+03 2.409 1.955

517.

⇔

R_Addition_MultipleBond

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+3.3	+4.7	+5.3	+5.7

Arrhenius(A=(0.013076,'m^3/(mol*s)'), n=2.40977, Ea=(12.7334,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [Cd_R;CdsJ-H]""")

H298 (kcal/mol) = -21.77
S298 (cal/mol*K) = -24.77
G298 (kcal/mol) = -14.39

! Template reaction: R_Addition_MultipleBond ! Flux pairs: C3H5(32), C7H12(177); C4H7(52), C7H12(177); ! Estimated using an average for rate rule [Cd_R;CdsJ-H] C3H5(32)+C4H7(52)=C7H12(177) 1.308e+04 2.410 3.043

518.

⇔

R_Recombination

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+7.9	+8.0	+8.0	+8.0

H298 (kcal/mol) = -86.09
S298 (cal/mol*K) = -40.89
G298 (kcal/mol) = -73.91

! Template reaction: R_Recombination ! Flux pairs: C3H5(32), C7H12(178); C4H7(52), C7H12(178); ! Estimated using template [Y_rad;C_rad/H/OneDeC] for rate rule [Cd_pri_rad;C_rad/H/CdCs] C3H5(32)+C4H7(52)=C7H12(178) 2.920e+13 0.180 0.124

519.

⇔

Disproportionation

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+5.6	+5.9	+6.2	+6.4

Arrhenius(A=(1.13842,'m^3/(mol*s)'), n=1.87, Ea=(-4.64424,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [Cs_rad;CH_d_Rrad] for rate rule [C_rad/H2/Cd;Cd_Cdrad]""")

H298 (kcal/mol) = -55.56
S298 (cal/mol*K) = -5.54
G298 (kcal/mol) = -53.91

! Template reaction: Disproportionation ! Flux pairs: C3H5(32), C#CC(38); C4H7(52), C4H8(43); ! Estimated using template [Cs_rad;CH_d_Rrad] for rate rule [C_rad/H2/Cd;Cd_Cdrad] C3H5(32)+C4H7(52)=C4H8(43)+C#CC(38) 1.138e+06 1.870 -1.110

520.

⇔

Disproportionation

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+6.5	+6.5	+6.5	+6.5

H298 (kcal/mol) = -61.70
S298 (cal/mol*K) = -13.99
G298 (kcal/mol) = -57.53

! Template reaction: Disproportionation ! Flux pairs: C3H4(41), C4H7(52); C4H8(145), C3H5(32); ! Exact match found for rate rule [C_rad/H2/Cd;C/H2/Nd_Csrad] ! Multiplied by reaction path degeneracy 2 C3H4(41)+C4H8(145)=C3H5(32)+C4H7(52) 2.900e+12 0.000 -0.130

521.

⇔

H_Abstraction

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	-3.0	+1.5	+3.4	+4.5

Arrhenius(A=(5.47587e-09,'m^3/(mol*s)'), n=4.34, Ea=(61.6094,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [C/H3/OneDe;C_rad/H2/Cd] for rate rule [C/H3/OneDe;C_rad/H2/Cd\H_Cd\H2] Multiplied by reaction path degeneracy 3""")

H298 (kcal/mol) = -6.60
S298 (cal/mol*K) = 1.17
G298 (kcal/mol) = -6.95

! Template reaction: H_Abstraction ! Flux pairs: C3H5(32), C3H4(41); C4H7(52), C4H8(43); ! Estimated using template [C/H3/OneDe;C_rad/H2/Cd] for rate rule [C/H3/OneDe;C_rad/H2/Cd\H_Cd\H2] ! Multiplied by reaction path degeneracy 3 C3H5(32)+C4H7(52)=C4H8(43)+C3H4(41) 5.476e-03 4.340 14.725

522.

⇔

H_Abstraction

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+2.9	+5.2	+6.3	+7.0

Arrhenius(A=(5.83767e-06,'m^3/(mol*s)'), n=3.86733, Ea=(22.2659,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [C/H3/Cd\H_Cd\H\Cs;Y_rad] Multiplied by reaction path degeneracy 6""")

H298 (kcal/mol) = -20.80
S298 (cal/mol*K) = -2.19
G298 (kcal/mol) = -20.15

! Template reaction: H_Abstraction ! Flux pairs: C3H4(42), C3H5(32); C4H8(43), C4H7(52); ! Estimated using an average for rate rule [C/H3/Cd\H_Cd\H\Cs;Y_rad] ! Multiplied by reaction path degeneracy 6 C4H8(43)+C3H4(42)=C3H5(32)+C4H7(52) 5.838e+00 3.867 5.322

523.

⇔

H_Abstraction

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	-0.9	+2.3	+3.6	+4.4

H298 (kcal/mol) = -2.20
S298 (cal/mol*K) = 0.42
G298 (kcal/mol) = -2.33

! Template reaction: H_Abstraction ! Flux pairs: C3H5(32), C3H6(18); C4H7(52), C4H6(143); ! Estimated using template [Cd/H/NonDeC;Cd_pri_rad] for rate rule [Cd/H/NonDeC;Cd_Cd\H\Cs_pri_rad] C3H5(32)+C4H7(52)=C3H6(18)+C4H6(143) 8.420e-01 3.500 9.670

524.

⇔

R_Addition_MultipleBond

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+3.3	+4.7	+5.3	+5.7

Arrhenius(A=(0.013076,'m^3/(mol*s)'), n=2.40977, Ea=(12.7334,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [Cd_R;CdsJ-H]""")

H298 (kcal/mol) = -21.11
S298 (cal/mol*K) = -29.63
G298 (kcal/mol) = -12.28

! Template reaction: R_Addition_MultipleBond ! Flux pairs: C3H5(32), C7H12(179); C4H7(52), C7H12(179); ! Estimated using an average for rate rule [Cd_R;CdsJ-H] C3H5(32)+C4H7(52)=C7H12(179) 1.308e+04 2.410 3.043

525.

⇔

R_Recombination

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+7.7	+7.7	+7.7	+7.7

H298 (kcal/mol) = -86.95
S298 (cal/mol*K) = -38.68
G298 (kcal/mol) = -75.43

! Template reaction: R_Recombination ! Flux pairs: C3H5(32), C7H12(180); C4H7(52), C7H12(180); ! Estimated using average of templates [Y_rad;C_rad/H2/Cd] + [Cd_pri_rad;Cs_rad] for rate rule [Cd_pri_rad;C_rad/H2/Cd] C3H5(32)+C4H7(52)=C7H12(180) 5.870e+13 -0.033 -0.010

526.

⇔

Disproportionation

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+7.1	+7.0	+6.9	+6.9

Arrhenius(A=(1.15e+14,'cm^3/(mol*s)','*|/',1.1), n=-0.35, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""Estimated using template [C_rad/H2/Cs;Cmethyl_Csrad] for rate rule [C_rad/H2/Cs;Cmethyl_Csrad/H/Cd] Multiplied by reaction path degeneracy 5""")

H298 (kcal/mol) = -55.79
S298 (cal/mol*K) = -7.45
G298 (kcal/mol) = -53.57

! Template reaction: Disproportionation ! Flux pairs: C4H7(28), C4H8(27); C4H7(52), C4H6(30); ! Estimated using template [C_rad/H2/Cs;Cmethyl_Csrad] for rate rule [C_rad/H2/Cs;Cmethyl_Csrad/H/Cd] ! Multiplied by reaction path degeneracy 5 C4H7(52)+C4H7(28)=C4H6(30)+C4H8(27) 1.150e+14 -0.350 0.000

527.

⇔

Disproportionation

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+3.4	+4.7	+5.1	+5.3

Arrhenius(A=(9.64e+11,'cm^3/(mol*s)','*|/',2), n=0, Ea=(25.104,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""Exact match found for rate rule [C_rad/H2/Cs;Cdpri_Csrad]""")

H298 (kcal/mol) = -43.02
S298 (cal/mol*K) = -4.25
G298 (kcal/mol) = -41.76

! Template reaction: Disproportionation ! Flux pairs: C4H7(28), C4H8(27); C4H7(52), C4H6(140); ! Exact match found for rate rule [C_rad/H2/Cs;Cdpri_Csrad] C4H7(52)+C4H7(28)=C4H6(140)+C4H8(27) 9.640e+11 0.000 6.000

528.

⇔

Disproportionation

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+7.0	+7.3	+7.4	+7.5

Arrhenius(A=(376389,'m^3/(mol*s)'), n=0.607794, Ea=(1.90603,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [Y_rad;XH_s_Rrad] Multiplied by reaction path degeneracy 7""")

H298 (kcal/mol) = -52.29
S298 (cal/mol*K) = -3.69
G298 (kcal/mol) = -51.20

! Template reaction: Disproportionation ! Flux pairs: C4H6(54), C4H7(52); C4H8(57), C4H7(28); ! Estimated using an average for rate rule [Y_rad;XH_s_Rrad] ! Multiplied by reaction path degeneracy 7 C4H6(54)+C4H8(57)=C4H7(52)+C4H7(28) 3.764e+11 0.608 0.456

529.

⇔

Disproportionation

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+7.0	+6.9	+6.9	+6.9

H298 (kcal/mol) = -49.64
S298 (cal/mol*K) = -4.02
G298 (kcal/mol) = -48.45

! Template reaction: Disproportionation ! Flux pairs: C4H6(54), C4H7(52); C4H8(144), C4H7(28); ! Estimated using an average for rate rule [Y_rad;Cmethyl_Csrad] ! Multiplied by reaction path degeneracy 6 C4H6(54)+C4H8(144)=C4H7(52)+C4H7(28) 3.336e+13 -0.192 -0.001

530.

⇔

Disproportionation

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+6.5	+6.7	+6.8	+6.8

H298 (kcal/mol) = -91.30
S298 (cal/mol*K) = -14.59
G298 (kcal/mol) = -86.96

! Template reaction: Disproportionation ! Flux pairs: C4H6(34), C4H7(52); C4H8(57), C4H7(28); ! Estimated using an average for rate rule [Cd_pri_rad;XH_s_Rrad] ! Multiplied by reaction path degeneracy 4 C4H6(34)+C4H8(57)=C4H7(52)+C4H7(28) 2.584e+13 -0.140 1.200

531.

⇔

Disproportionation

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+7.1	+6.9	+6.7	+6.6

H298 (kcal/mol) = -88.65
S298 (cal/mol*K) = -14.93
G298 (kcal/mol) = -84.21

! Template reaction: Disproportionation ! Flux pairs: C4H6(34), C4H7(52); C4H8(144), C4H7(28); ! Exact match found for rate rule [Cd_pri_rad;Cmethyl_Csrad] ! Multiplied by reaction path degeneracy 6 C4H6(34)+C4H8(144)=C4H7(52)+C4H7(28) 9.120e+14 -0.700 0.000

532.

⇔

Disproportionation

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+6.8	+6.9	+7.0	+7.1

H298 (kcal/mol) = -54.94
S298 (cal/mol*K) = -0.59
G298 (kcal/mol) = -54.77

! Template reaction: Disproportionation ! Flux pairs: C4H6(54), C4H7(52); C4H8(16), C4H7(28); ! Estimated using an average for rate rule [Y_rad;C/H2/Nd_Csrad] ! Multiplied by reaction path degeneracy 4 C4H8(16)+C4H6(54)=C4H7(52)+C4H7(28) 4.727e+11 0.419 0.065

533.

⇔

Disproportionation

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+6.7	+6.7	+6.7	+6.7

H298 (kcal/mol) = -71.34
S298 (cal/mol*K) = -7.66
G298 (kcal/mol) = -69.06

! Template reaction: Disproportionation ! Flux pairs: C4H6(105), C4H7(52); C4H8(16), C4H7(28); ! Exact match found for rate rule [Cd_pri_rad;C/H2/Nd_Csrad] ! Multiplied by reaction path degeneracy 4 C4H8(16)+C4H6(105)=C4H7(52)+C4H7(28) 4.840e+12 0.000 0.000

534.

⇔

Disproportionation

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+6.8	+6.6	+6.4	+6.3

H298 (kcal/mol) = -68.69
S298 (cal/mol*K) = -10.75
G298 (kcal/mol) = -65.49

! Template reaction: Disproportionation ! Flux pairs: C4H6(105), C4H7(52); C4H8(57), C4H7(28); ! Exact match found for rate rule [Cd_pri_rad;Cmethyl_Csrad] ! Multiplied by reaction path degeneracy 3 C4H6(105)+C4H8(57)=C4H7(52)+C4H7(28) 4.560e+14 -0.700 0.000

535.

⇔

H_Abstraction

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	-6.6	-0.1	+2.4	+3.8

Arrhenius(A=(0.0126,'cm^3/(mol*s)'), n=4.34, Ea=(100.039,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [Cd/H/NonDeC;C_rad/H/CdCs]""")

H298 (kcal/mol) = 23.91
S298 (cal/mol*K) = 4.78
G298 (kcal/mol) = 22.49

! Template reaction: H_Abstraction ! Flux pairs: C4H7(28), C4H6(55); C4H7(52), C4H8(27); ! Exact match found for rate rule [Cd/H/NonDeC;C_rad/H/CdCs] C4H7(52)+C4H7(28)=C4H6(55)+C4H8(27) 1.260e-02 4.340 23.910

536.

⇔

H_Abstraction

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+4.5	+5.5	+6.2	+6.7

Arrhenius(A=(0.01692,'cm^3/(mol*s)'), n=4.34, Ea=(-5.0208,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Estimated using template [C/H2/CdCs;Cd_pri_rad] for rate rule [C/H2/Cd\H_Cd\H2/Cs\H3;Cd_Cd\H\Cs_pri_rad] Multiplied by reaction path degeneracy 2""")

H298 (kcal/mol) = -26.11
S298 (cal/mol*K) = -4.36
G298 (kcal/mol) = -24.81

! Template reaction: H_Abstraction ! Flux pairs: C4H6(34), C4H7(28); C4H8(27), C4H7(52); ! Estimated using template [C/H2/CdCs;Cd_pri_rad] for rate rule [C/H2/Cd\H_Cd\H2/Cs\H3;Cd_Cd\H\Cs_pri_rad] ! Multiplied by reaction path degeneracy 2 C4H6(34)+C4H8(27)=C4H7(52)+C4H7(28) 1.692e-02 4.340 -1.200

537.

⇔

H_Abstraction

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+2.6	+4.6	+5.6	+6.3

H298 (kcal/mol) = -3.50
S298 (cal/mol*K) = -0.52
G298 (kcal/mol) = -3.34

! Template reaction: H_Abstraction ! Flux pairs: C4H8(27), C4H7(28); C4H6(105), C4H7(52); ! Exact match found for rate rule [C/H3/Cs;Cd_pri_rad] ! Multiplied by reaction path degeneracy 3 C4H6(105)+C4H8(27)=C4H7(52)+C4H7(28) 2.124e-02 4.340 3.400

538.

⇔

R_Addition_MultipleBond

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	-2.0	+1.6	+3.0	+3.8

Arrhenius(A=(1850,'cm^3/(mol*s)'), n=2.41, Ea=(55.0614,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [Cds-CsH_Cds-HH;CsJ-CdCsH]""")

H298 (kcal/mol) = -6.23
S298 (cal/mol*K) = -34.61
G298 (kcal/mol) = 4.08

! Template reaction: R_Addition_MultipleBond ! Flux pairs: C4H7(28), C8H14(181); C4H7(52), C8H14(181); ! Exact match found for rate rule [Cds-CsH_Cds-HH;CsJ-CdCsH] C4H7(52)+C4H7(28)=C8H14(181) 1.850e+03 2.410 13.160

539.

⇔

R_Addition_MultipleBond

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	-0.9	+2.3	+3.6	+4.3

Arrhenius(A=(3860,'cm^3/(mol*s)'), n=2.41, Ea=(47.5721,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [Cds-HH_Cds-CsH;CsJ-CdCsH]""")

H298 (kcal/mol) = -8.24
S298 (cal/mol*K) = -30.74
G298 (kcal/mol) = 0.92

! Template reaction: R_Addition_MultipleBond ! Flux pairs: C4H7(28), C8H14(182); C4H7(52), C8H14(182); ! Exact match found for rate rule [Cds-HH_Cds-CsH;CsJ-CdCsH] C4H7(52)+C4H7(28)=C8H14(182) 3.860e+03 2.410 11.370

540.

⇔

R_Addition_MultipleBond

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+1.3	+3.2	+4.0	+4.5

Arrhenius(A=(0.00139856,'m^3/(mol*s)'), n=2.42133, Ea=(22.5959,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [Cds_Cds;CsJ-CsHH]""")

H298 (kcal/mol) = -6.89
S298 (cal/mol*K) = -30.90
G298 (kcal/mol) = 2.32

! Template reaction: R_Addition_MultipleBond ! Flux pairs: C4H7(28), C8H14(183); C4H7(52), C8H14(183); ! Estimated using an average for rate rule [Cds_Cds;CsJ-CsHH] C4H7(52)+C4H7(28)=C8H14(183) 1.399e+03 2.421 5.401

541.

⇔

R_Addition_MultipleBond

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+1.9	+3.7	+4.5	+5.0

Arrhenius(A=(0.00319385,'m^3/(mol*s)'), n=2.443, Ea=(21.4376,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [Cd_R;CsJ-CsHH]""")

H298 (kcal/mol) = -8.90
S298 (cal/mol*K) = -26.35
G298 (kcal/mol) = -1.05

! Template reaction: R_Addition_MultipleBond ! Flux pairs: C4H7(28), C8H14(184); C4H7(52), C8H14(184); ! Estimated using an average for rate rule [Cd_R;CsJ-CsHH] C4H7(52)+C4H7(28)=C8H14(184) 3.194e+03 2.443 5.124

542.

⇔

1,4_Linear_birad_scission

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+13.0	+13.0	+13.0	+13.0

Arrhenius(A=(1e+13,'s^-1'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [RJJ] Multiplied by reaction path degeneracy 2""")

H298 (kcal/mol) = -56.29
S298 (cal/mol*K) = 16.34
G298 (kcal/mol) = -61.16

! Template reaction: 1,4_Linear_birad_scission ! Flux pairs: C8H14(185), C4H7(28); C8H14(185), C4H7(52); ! Exact match found for rate rule [RJJ] ! Multiplied by reaction path degeneracy 2 C8H14(185)=C4H7(52)+C4H7(28) 1.000e+13 0.000 0.000

543.

⇔

1,4_Linear_birad_scission

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+13.3	+13.3	+13.3	+13.3

Arrhenius(A=(2e+13,'s^-1'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [RJJ] Multiplied by reaction path degeneracy 4""")

H298 (kcal/mol) = -58.30
S298 (cal/mol*K) = 20.90
G298 (kcal/mol) = -64.53

! Template reaction: 1,4_Linear_birad_scission ! Flux pairs: C8H14(186), C4H7(28); C8H14(186), C4H7(52); ! Exact match found for rate rule [RJJ] ! Multiplied by reaction path degeneracy 4 C8H14(186)=C4H7(52)+C4H7(28) 2.000e+13 0.000 0.000

544.

⇔

1,4_Linear_birad_scission

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+13.0	+13.0	+13.0	+13.0

Arrhenius(A=(1e+13,'s^-1'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [RJJ] Multiplied by reaction path degeneracy 2""")

H298 (kcal/mol) = -58.30
S298 (cal/mol*K) = 20.21
G298 (kcal/mol) = -64.33

! Template reaction: 1,4_Linear_birad_scission ! Flux pairs: C8H14(187), C4H7(28); C8H14(187), C4H7(52); ! Exact match found for rate rule [RJJ] ! Multiplied by reaction path degeneracy 2 C8H14(187)=C4H7(52)+C4H7(28) 1.000e+13 0.000 0.000

545.

⇔

1,4_Linear_birad_scission

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+13.3	+13.3	+13.3	+13.3

Arrhenius(A=(2e+13,'s^-1'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [RJJ] Multiplied by reaction path degeneracy 4""")

H298 (kcal/mol) = -60.31
S298 (cal/mol*K) = 24.77
G298 (kcal/mol) = -67.69

! Template reaction: 1,4_Linear_birad_scission ! Flux pairs: C8H14(188), C4H7(28); C8H14(188), C4H7(52); ! Exact match found for rate rule [RJJ] ! Multiplied by reaction path degeneracy 4 C8H14(188)=C4H7(52)+C4H7(28) 2.000e+13 0.000 0.000

546.

⇔

R_Recombination

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+7.7	+7.5	+7.4	+7.3

Arrhenius(A=(9.79337e+08,'m^3/(mol*s)'), n=-0.525, Ea=(-1.046,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [C_rad/H2/Cs;C_sec_rad] for rate rule [C_rad/H2/Cs;C_rad/H/CdCs]""")

H298 (kcal/mol) = -73.43
S298 (cal/mol*K) = -40.75
G298 (kcal/mol) = -61.29

! Template reaction: R_Recombination ! Flux pairs: C4H7(28), C8H14(189); C4H7(52), C8H14(189); ! Estimated using template [C_rad/H2/Cs;C_sec_rad] for rate rule [C_rad/H2/Cs;C_rad/H/CdCs] C4H7(52)+C4H7(28)=C8H14(189) 9.793e+14 -0.525 -0.250

547.

⇔

2+2_cycloaddition_Cd

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	-13.7	-4.1	-0.9	+0.7

Arrhenius(A=(2.768e+11,'cm^3/(mol*s)'), n=0, Ea=(182.924,'kJ/mol'), T0=(1,'K'), Tmin=(723,'K'), Tmax=(786,'K'), comment="""Estimated using template [db;doublebond] for rate rule [db_2H_HNd;mb_db] Multiplied by reaction path degeneracy 4""")

H298 (kcal/mol) = -4.14
S298 (cal/mol*K) = -40.01
G298 (kcal/mol) = 7.78

! Template reaction: 2+2_cycloaddition_Cd ! Flux pairs: C4H7(28), C8H14(190); C4H7(52), C8H14(190); ! Estimated using template [db;doublebond] for rate rule [db_2H_HNd;mb_db] ! Multiplied by reaction path degeneracy 4 C4H7(52)+C4H7(28)=C8H14(190) 2.768e+11 0.000 43.720

548.

⇔

2+2_cycloaddition_Cd

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	-13.7	-4.1	-0.9	+0.7

H298 (kcal/mol) = -4.14
S298 (cal/mol*K) = -40.01
G298 (kcal/mol) = 7.78

! Template reaction: 2+2_cycloaddition_Cd ! Flux pairs: C4H7(28), C8H14(191); C4H7(52), C8H14(191); ! Estimated using template [db;doublebond] for rate rule [db_2H_HNd;mb_db_2H] ! Multiplied by reaction path degeneracy 4 C4H7(52)+C4H7(28)=C8H14(191) 2.768e+11 0.000 43.720

549.

⇔

Disproportionation

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+6.5	+6.5	+6.5	+6.5

H298 (kcal/mol) = -58.90
S298 (cal/mol*K) = -10.04
G298 (kcal/mol) = -55.91

! Template reaction: Disproportionation ! Flux pairs: C4H7(28), C4H6(30); C4H7(52), C4H8(43); ! Estimated using template [C_rad/H2/Cd;Cpri_Rrad] for rate rule [C_rad/H2/Cd;C/H2/De_Csrad] ! Multiplied by reaction path degeneracy 2 C4H7(52)+C4H7(28)=C4H8(43)+C4H6(30) 2.900e+12 0.000 -0.130

550.

⇔

Disproportionation

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+6.5	+6.6	+6.7	+6.8

H298 (kcal/mol) = -52.29
S298 (cal/mol*K) = -3.69
G298 (kcal/mol) = -51.20

! Template reaction: Disproportionation ! Flux pairs: C4H6(54), C4H7(52); C4H8(145), C4H7(28); ! Estimated using an average for rate rule [Y_rad;C/H2/Nd_Csrad] ! Multiplied by reaction path degeneracy 2 C4H6(54)+C4H8(145)=C4H7(52)+C4H7(28) 2.363e+11 0.419 0.065

551.

⇔

Disproportionation

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+6.4	+6.4	+6.4	+6.4

H298 (kcal/mol) = -91.30
S298 (cal/mol*K) = -14.59
G298 (kcal/mol) = -86.96

! Template reaction: Disproportionation ! Flux pairs: C4H6(34), C4H7(52); C4H8(145), C4H7(28); ! Exact match found for rate rule [Cd_pri_rad;C/H2/Nd_Csrad] ! Multiplied by reaction path degeneracy 2 C4H6(34)+C4H8(145)=C4H7(52)+C4H7(28) 2.420e+12 0.000 0.000

552.

⇔

H_Abstraction

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+3.7	+4.9	+5.7	+6.2

Arrhenius(A=(0.00756,'cm^3/(mol*s)'), n=4.34, Ea=(-0.8368,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Estimated using template [C/H3/Cd;Cd_rad/NonDeC] for rate rule [C/H3/Cd\H_Cd\H\Cs;Cd_Cd\H2_rad/Cs] Multiplied by reaction path degeneracy 6""")

H298 (kcal/mol) = -20.80
S298 (cal/mol*K) = -2.19
G298 (kcal/mol) = -20.15

! Template reaction: H_Abstraction ! Flux pairs: C4H6(55), C4H7(28); C4H8(43), C4H7(52); ! Estimated using template [C/H3/Cd;Cd_rad/NonDeC] for rate rule [C/H3/Cd\H_Cd\H\Cs;Cd_Cd\H2_rad/Cs] ! Multiplied by reaction path degeneracy 6 C4H8(43)+C4H6(55)=C4H7(52)+C4H7(28) 7.560e-03 4.340 -0.200

553.

⇔

H_Abstraction

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+3.8	+5.1	+5.9	+6.4

Arrhenius(A=(0.01332,'cm^3/(mol*s)'), n=4.34, Ea=(0.4184,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Estimated using template [C/H3/Cd;Cd_pri_rad] for rate rule [C/H3/Cd\H_Cd\H\Cs;Cd_Cd\H\Cs_pri_rad] Multiplied by reaction path degeneracy 6""")

H298 (kcal/mol) = -23.00
S298 (cal/mol*K) = -1.77
G298 (kcal/mol) = -22.47

! Template reaction: H_Abstraction ! Flux pairs: C4H6(34), C4H7(28); C4H8(43), C4H7(52); ! Estimated using template [C/H3/Cd;Cd_pri_rad] for rate rule [C/H3/Cd\H_Cd\H\Cs;Cd_Cd\H\Cs_pri_rad] ! Multiplied by reaction path degeneracy 6 C4H8(43)+C4H6(34)=C4H7(52)+C4H7(28) 1.332e-02 4.340 0.100

554.

⇔

H_Abstraction

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	-1.4	+2.0	+3.5	+4.4

Arrhenius(A=(0.00128,'cm^3/(mol*s)'), n=4.34, Ea=(40.5848,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [Cd/H/NonDeC;C_rad/H2/Cs]""")

H298 (kcal/mol) = 7.90
S298 (cal/mol*K) = -1.61
G298 (kcal/mol) = 8.38

! Template reaction: H_Abstraction ! Flux pairs: C4H7(28), C4H8(27); C4H7(52), C4H6(143); ! Exact match found for rate rule [Cd/H/NonDeC;C_rad/H2/Cs] C4H7(52)+C4H7(28)=C4H6(143)+C4H8(27) 1.280e-03 4.340 9.700

555.

⇔

R_Addition_MultipleBond

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	-1.3	+2.3	+3.7	+4.5

Arrhenius(A=(10600,'cm^3/(mol*s)'), n=2.41, Ea=(56.0656,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [Cds-CsH_Cds-HH;CsJ-CdHH]""")

H298 (kcal/mol) = -7.98
S298 (cal/mol*K) = -32.76
G298 (kcal/mol) = 1.78

! Template reaction: R_Addition_MultipleBond ! Flux pairs: C4H7(28), C8H14(192); C4H7(52), C8H14(192); ! Exact match found for rate rule [Cds-CsH_Cds-HH;CsJ-CdHH] C4H7(52)+C4H7(28)=C8H14(192) 1.060e+04 2.410 13.400

556.

⇔

R_Addition_MultipleBond

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	-0.2	+3.0	+4.3	+5.0

Arrhenius(A=(22200,'cm^3/(mol*s)'), n=2.41, Ea=(48.5762,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [Cds-HH_Cds-CsH;CsJ-CdHH]""")

H298 (kcal/mol) = -9.19
S298 (cal/mol*K) = -28.89
G298 (kcal/mol) = -0.58

! Template reaction: R_Addition_MultipleBond ! Flux pairs: C4H7(28), C8H14(193); C4H7(52), C8H14(193); ! Exact match found for rate rule [Cds-HH_Cds-CsH;CsJ-CdHH] C4H7(52)+C4H7(28)=C8H14(193) 2.220e+04 2.410 11.610

557.

⇔

R_Addition_MultipleBond

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+1.9	+3.7	+4.5	+5.0

Arrhenius(A=(0.00319385,'m^3/(mol*s)'), n=2.443, Ea=(21.4376,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [Cd_R;CsJ-CsHH]""")

H298 (kcal/mol) = -6.89
S298 (cal/mol*K) = -31.20
G298 (kcal/mol) = 2.41

! Template reaction: R_Addition_MultipleBond ! Flux pairs: C4H7(28), C8H14(194); C4H7(52), C8H14(194); ! Estimated using an average for rate rule [Cd_R;CsJ-CsHH] C4H7(52)+C4H7(28)=C8H14(194) 3.194e+03 2.443 5.124

558.

⇔

1,4_Linear_birad_scission

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+13.0	+13.0	+13.0	+13.0

Arrhenius(A=(1e+13,'s^-1'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [RJJ] Multiplied by reaction path degeneracy 2""")

H298 (kcal/mol) = -58.30
S298 (cal/mol*K) = 21.20
G298 (kcal/mol) = -64.62

! Template reaction: 1,4_Linear_birad_scission ! Flux pairs: C8H14(195), C4H7(28); C8H14(195), C4H7(52); ! Exact match found for rate rule [RJJ] ! Multiplied by reaction path degeneracy 2 C8H14(195)=C4H7(52)+C4H7(28) 1.000e+13 0.000 0.000

559.

⇔

1,4_Linear_birad_scission

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+13.0	+13.0	+13.0	+13.0

Arrhenius(A=(1e+13,'s^-1'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [RJJ] Multiplied by reaction path degeneracy 2""")

H298 (kcal/mol) = -60.31
S298 (cal/mol*K) = 25.07
G298 (kcal/mol) = -67.78

! Template reaction: 1,4_Linear_birad_scission ! Flux pairs: C8H14(196), C4H7(28); C8H14(196), C4H7(52); ! Exact match found for rate rule [RJJ] ! Multiplied by reaction path degeneracy 2 C8H14(196)=C4H7(52)+C4H7(28) 1.000e+13 0.000 0.000

560.

⇔

R_Recombination

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+7.4	+7.3	+7.3	+7.3

Arrhenius(A=(2.05e+13,'cm^3/(mol*s)'), n=0, Ea=(-0.54392,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""Exact match found for rate rule [C_rad/H2/Cs;C_rad/H2/Cd]""")

H298 (kcal/mol) = -74.38
S298 (cal/mol*K) = -38.90
G298 (kcal/mol) = -62.79

! Template reaction: R_Recombination ! Flux pairs: C4H7(28), C8H14(197); C4H7(52), C8H14(197); ! Exact match found for rate rule [C_rad/H2/Cs;C_rad/H2/Cd] C4H7(52)+C4H7(28)=C8H14(197) 2.050e+13 0.000 -0.130

561.

⇔

2+2_cycloaddition_Cd

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	-14.0	-4.4	-1.2	+0.4

H298 (kcal/mol) = -3.73
S298 (cal/mol*K) = -43.42
G298 (kcal/mol) = 9.21

! Template reaction: 2+2_cycloaddition_Cd ! Flux pairs: C4H7(28), C8H14(198); C4H7(52), C8H14(198); ! Estimated using template [db;doublebond] for rate rule [db_2H_HNd;mb_db_HNd] ! Multiplied by reaction path degeneracy 2 C4H7(52)+C4H7(28)=C8H14(198) 1.384e+11 0.000 43.720

562.

⇔

2+2_cycloaddition_Cd

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	-14.0	-4.4	-1.2	+0.4

H298 (kcal/mol) = -3.73
S298 (cal/mol*K) = -43.42
G298 (kcal/mol) = 9.21

! Template reaction: 2+2_cycloaddition_Cd ! Flux pairs: C4H7(28), C8H14(199); C4H7(52), C8H14(199); ! Estimated using template [db;doublebond] for rate rule [db_2H_HNd;mb_db] ! Multiplied by reaction path degeneracy 2 C4H7(52)+C4H7(28)=C8H14(199) 1.384e+11 0.000 43.720

563.

⇔

Disproportionation

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+6.9	+6.8	+6.7	+6.7

H298 (kcal/mol) = -55.79
S298 (cal/mol*K) = -7.75
G298 (kcal/mol) = -53.48

! Template reaction: Disproportionation ! Flux pairs: C4H7(50), CC1CC1(93); C4H7(52), C4H6(30); ! Estimated using template [C_rad/H2/Cs;Cmethyl_Csrad] for rate rule [C_rad/H2/Cs;Cmethyl_Csrad/H/Cd] ! Multiplied by reaction path degeneracy 3 C4H7(50)+C4H7(52)=C4H6(30)+CC1CC1(93) 6.900e+13 -0.350 0.000

564.

⇔

Disproportionation

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+3.4	+4.7	+5.1	+5.3

Arrhenius(A=(9.64e+11,'cm^3/(mol*s)','*|/',2), n=0, Ea=(25.104,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""Exact match found for rate rule [C_rad/H2/Cs;Cdpri_Csrad]""")

H298 (kcal/mol) = -43.02
S298 (cal/mol*K) = -4.55
G298 (kcal/mol) = -41.67

! Template reaction: Disproportionation ! Flux pairs: C4H7(50), CC1CC1(93); C4H7(52), C4H6(140); ! Exact match found for rate rule [C_rad/H2/Cs;Cdpri_Csrad] C4H7(50)+C4H7(52)=CC1CC1(93)+C4H6(140) 9.640e+11 0.000 6.000

565.

⇔

Disproportionation

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+6.5	+6.4	+6.3	+6.3

Arrhenius(A=(2.56e+13,'cm^3/(mol*s)','*|/',2), n=-0.35, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""Estimated using template [C_sec_rad;C/H/NdNd_Csrad] for rate rule [C_rad/H/OneDeC;C/H/NdNd_Csrad]""")

H298 (kcal/mol) = -39.55
S298 (cal/mol*K) = -3.17
G298 (kcal/mol) = -38.61

! Template reaction: Disproportionation ! Flux pairs: C4H7(50), C4H6(87); C4H7(52), C4H8(27); ! Estimated using template [C_sec_rad;C/H/NdNd_Csrad] for rate rule [C_rad/H/OneDeC;C/H/NdNd_Csrad] C4H7(50)+C4H7(52)=C4H6(87)+C4H8(27) 2.560e+13 -0.350 0.000

566.

⇔

Disproportionation

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+6.6	+6.8	+6.8	+6.8

Arrhenius(A=(7.88814e+07,'m^3/(mol*s)'), n=-0.28, Ea=(5.0208,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [C_rad/H/NonDeC;XH_s_Rrad] Multiplied by reaction path degeneracy 4""")

H298 (kcal/mol) = -86.10
S298 (cal/mol*K) = -17.71
G298 (kcal/mol) = -80.83

! Template reaction: Disproportionation ! Flux pairs: C4H6(91), C4H7(50); C4H8(57), C4H7(52); ! Estimated using an average for rate rule [C_rad/H/NonDeC;XH_s_Rrad] ! Multiplied by reaction path degeneracy 4 C4H6(91)+C4H8(57)=C4H7(50)+C4H7(52) 7.888e+13 -0.280 1.200

567.

⇔

Disproportionation

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+7.2	+7.0	+6.9	+6.8

Arrhenius(A=(1.266e+15,'cm^3/(mol*s)','*|/',2), n=-0.7, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""Exact match found for rate rule [C_rad/H/NonDeC;Cmethyl_Csrad] Multiplied by reaction path degeneracy 6""")

H298 (kcal/mol) = -83.45
S298 (cal/mol*K) = -18.05
G298 (kcal/mol) = -78.08

! Template reaction: Disproportionation ! Flux pairs: C4H6(91), C4H7(50); C4H8(144), C4H7(52); ! Exact match found for rate rule [C_rad/H/NonDeC;Cmethyl_Csrad] ! Multiplied by reaction path degeneracy 6 C4H6(91)+C4H8(144)=C4H7(50)+C4H7(52) 1.266e+15 -0.700 0.000

568.

⇔

H_Abstraction

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	-5.0	+0.9	+3.2	+4.5

Arrhenius(A=(0.02952,'cm^3/(mol*s)'), n=4.34, Ea=(87.7938,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [C/H2/NonDeC;C_rad/H/CdCs] Multiplied by reaction path degeneracy 4 Ea raised from 87.5 to 87.8 kJ/mol to match endothermicity of reaction.""")

H298 (kcal/mol) = 20.91
S298 (cal/mol*K) = 7.48
G298 (kcal/mol) = 18.68

! Template reaction: H_Abstraction ! Flux pairs: C4H7(50), C4H6(91); C4H7(52), C4H8(27); ! Exact match found for rate rule [C/H2/NonDeC;C_rad/H/CdCs] ! Multiplied by reaction path degeneracy 4 ! Ea raised from 87.5 to 87.8 kJ/mol to match endothermicity of reaction. C4H7(50)+C4H7(52)=C4H6(91)+C4H8(27) 2.952e-02 4.340 20.983

569.

⇔

H_Abstraction

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+2.1	+4.2	+5.3	+6.0

H298 (kcal/mol) = -3.50
S298 (cal/mol*K) = -0.22
G298 (kcal/mol) = -3.43

! Template reaction: H_Abstraction ! Flux pairs: CC1CC1(93), C4H7(50); C4H6(105), C4H7(52); ! Estimated using average of templates [C/H3/Cs;Cd_pri_rad] + [C/H3/Cs\TwoNonDe;Cd_rad] for rate rule [C/H3/Cs\TwoNonDe;Cd_pri_rad] ! Multiplied by reaction path degeneracy 3 C4H6(105)+CC1CC1(93)=C4H7(50)+C4H7(52) 1.408e-03 4.605 3.450

570.

⇔

R_Addition_MultipleBond

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+1.3	+3.2	+4.0	+4.5

Arrhenius(A=(0.00139856,'m^3/(mol*s)'), n=2.42133, Ea=(22.5959,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [Cds_Cds;CsJ-CsHH]""")

H298 (kcal/mol) = -8.49
S298 (cal/mol*K) = -31.20
G298 (kcal/mol) = 0.81

! Template reaction: R_Addition_MultipleBond ! Flux pairs: C4H7(50), C8H14(200); C4H7(52), C8H14(200); ! Estimated using an average for rate rule [Cds_Cds;CsJ-CsHH] C4H7(50)+C4H7(52)=C8H14(200) 1.399e+03 2.421 5.401

571.

⇔

R_Addition_MultipleBond

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+1.9	+3.7	+4.5	+5.0

Arrhenius(A=(0.00319385,'m^3/(mol*s)'), n=2.443, Ea=(21.4376,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [Cd_R;CsJ-CsHH]""")

H298 (kcal/mol) = -8.90
S298 (cal/mol*K) = -26.65
G298 (kcal/mol) = -0.96

! Template reaction: R_Addition_MultipleBond ! Flux pairs: C4H7(50), C8H14(201); C4H7(52), C8H14(201); ! Estimated using an average for rate rule [Cd_R;CsJ-CsHH] C4H7(50)+C4H7(52)=C8H14(201) 3.194e+03 2.443 5.124

572.

⇔

R_Recombination

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+7.7	+7.5	+7.4	+7.3

Arrhenius(A=(9.79337e+08,'m^3/(mol*s)'), n=-0.525, Ea=(-1.046,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [C_rad/H2/Cs;C_sec_rad] for rate rule [C_rad/H2/Cs;C_rad/H/CdCs]""")

H298 (kcal/mol) = -73.43
S298 (cal/mol*K) = -41.05
G298 (kcal/mol) = -61.20

! Template reaction: R_Recombination ! Flux pairs: C4H7(50), C8H14(202); C4H7(52), C8H14(202); ! Estimated using template [C_rad/H2/Cs;C_sec_rad] for rate rule [C_rad/H2/Cs;C_rad/H/CdCs] C4H7(50)+C4H7(52)=C8H14(202) 9.793e+14 -0.525 -0.250

573.

⇔

Disproportionation

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+6.0	+5.9	+5.9	+5.9

Arrhenius(A=(7.83e+11,'cm^3/(mol*s)','*|/',3), n=0, Ea=(-0.54392,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""Exact match found for rate rule [C_rad/H2/Cd;C/H/NdNd_Csrad]""")

H298 (kcal/mol) = -42.66
S298 (cal/mol*K) = -5.76
G298 (kcal/mol) = -40.95

! Template reaction: Disproportionation ! Flux pairs: C4H7(50), C4H6(87); C4H7(52), C4H8(43); ! Exact match found for rate rule [C_rad/H2/Cd;C/H/NdNd_Csrad] C4H7(50)+C4H7(52)=C4H8(43)+C4H6(87) 7.830e+11 0.000 -0.130

574.

⇔

Disproportionation

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+7.1	+7.0	+6.9	+6.9

Arrhenius(A=(1.026e+14,'cm^3/(mol*s)','*|/',2), n=-0.35, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""Exact match found for rate rule [C_rad/H/NonDeC;C/H2/Nd_Csrad] Multiplied by reaction path degeneracy 2""")

H298 (kcal/mol) = -86.10
S298 (cal/mol*K) = -17.71
G298 (kcal/mol) = -80.83

! Template reaction: Disproportionation ! Flux pairs: C4H6(91), C4H7(50); C4H8(145), C4H7(52); ! Exact match found for rate rule [C_rad/H/NonDeC;C/H2/Nd_Csrad] ! Multiplied by reaction path degeneracy 2 C4H6(91)+C4H8(145)=C4H7(50)+C4H7(52) 1.026e+14 -0.350 0.000

575.

⇔

H_Abstraction

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+1.0	+3.3	+4.4	+5.1

Arrhenius(A=(0.002016,'cm^3/(mol*s)'), n=4.34, Ea=(19.6648,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Estimated using template [C/H3/Cd;C_rad/H/NonDeC] for rate rule [C/H3/Cd\H_Cd\H\Cs;C_rad/H/NonDeC] Multiplied by reaction path degeneracy 6""")

H298 (kcal/mol) = -17.80
S298 (cal/mol*K) = -4.89
G298 (kcal/mol) = -16.34

! Template reaction: H_Abstraction ! Flux pairs: C4H6(91), C4H7(50); C4H8(43), C4H7(52); ! Estimated using template [C/H3/Cd;C_rad/H/NonDeC] for rate rule [C/H3/Cd\H_Cd\H\Cs;C_rad/H/NonDeC] ! Multiplied by reaction path degeneracy 6 C4H8(43)+C4H6(91)=C4H7(50)+C4H7(52) 2.016e-03 4.340 4.700

576.

⇔

H_Abstraction

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	-1.4	+2.0	+3.5	+4.4

Arrhenius(A=(0.00128,'cm^3/(mol*s)'), n=4.34, Ea=(40.5848,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [Cd/H/NonDeC;C_rad/H2/Cs]""")

H298 (kcal/mol) = 7.90
S298 (cal/mol*K) = -1.91
G298 (kcal/mol) = 8.47

! Template reaction: H_Abstraction ! Flux pairs: C4H7(50), CC1CC1(93); C4H7(52), C4H6(143); ! Exact match found for rate rule [Cd/H/NonDeC;C_rad/H2/Cs] C4H7(50)+C4H7(52)=CC1CC1(93)+C4H6(143) 1.280e-03 4.340 9.700

577.

⇔

R_Addition_MultipleBond

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+1.9	+3.7	+4.5	+5.0

Arrhenius(A=(0.00319385,'m^3/(mol*s)'), n=2.443, Ea=(21.4376,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [Cd_R;CsJ-CsHH]""")

H298 (kcal/mol) = -8.49
S298 (cal/mol*K) = -31.50
G298 (kcal/mol) = 0.90

! Template reaction: R_Addition_MultipleBond ! Flux pairs: C4H7(50), C8H14(203); C4H7(52), C8H14(203); ! Estimated using an average for rate rule [Cd_R;CsJ-CsHH] C4H7(50)+C4H7(52)=C8H14(203) 3.194e+03 2.443 5.124

578.

⇔

R_Recombination

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+7.4	+7.3	+7.3	+7.3

Arrhenius(A=(2.05e+13,'cm^3/(mol*s)'), n=0, Ea=(-0.54392,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""Exact match found for rate rule [C_rad/H2/Cs;C_rad/H2/Cd]""")

H298 (kcal/mol) = -74.38
S298 (cal/mol*K) = -39.20
G298 (kcal/mol) = -62.70

! Template reaction: R_Recombination ! Flux pairs: C4H7(50), C8H14(204); C4H7(52), C8H14(204); ! Exact match found for rate rule [C_rad/H2/Cs;C_rad/H2/Cd] C4H7(50)+C4H7(52)=C8H14(204) 2.050e+13 0.000 -0.130

579.

⇔

Disproportionation

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+6.5	+6.7	+6.8	+6.8

H298 (kcal/mol) = -91.30
S298 (cal/mol*K) = -15.97
G298 (kcal/mol) = -86.55

! Template reaction: Disproportionation ! Flux pairs: C4H5(36), C4H7(52); C4H8(57), C4H6(30); ! Estimated using an average for rate rule [Cd_pri_rad;XH_s_Rrad] ! Multiplied by reaction path degeneracy 4 C4H5(36)+C4H8(57)=C4H6(30)+C4H7(52) 2.584e+13 -0.140 1.200

580.

⇔

Disproportionation

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+7.1	+6.9	+6.7	+6.6

H298 (kcal/mol) = -88.65
S298 (cal/mol*K) = -16.30
G298 (kcal/mol) = -83.80

! Template reaction: Disproportionation ! Flux pairs: C4H5(36), C4H7(52); C4H8(144), C4H6(30); ! Exact match found for rate rule [Cd_pri_rad;Cmethyl_Csrad] ! Multiplied by reaction path degeneracy 6 C4H5(36)+C4H8(144)=C4H6(30)+C4H7(52) 9.120e+14 -0.700 0.000

581.

⇔

Disproportionation

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+4.3	+4.3	+4.3	+4.3

H298 (kcal/mol) = -58.90
S298 (cal/mol*K) = -7.29
G298 (kcal/mol) = -56.73

! Template reaction: Disproportionation ! Flux pairs: C4H6(54), C4H7(52); C4H7(28), C4H6(30); ! Estimated using template [Y_rad_birad_trirad_quadrad;C/H2/De_Csrad] for rate rule [Y_rad;C/H2/De_Csrad] ! Multiplied by reaction path degeneracy 2 C4H6(54)+C4H7(28)=C4H6(30)+C4H7(52) 2.000e+10 0.000 0.000

582.

⇔

Disproportionation

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+6.4	+6.4	+6.4	+6.4

H298 (kcal/mol) = -75.30
S298 (cal/mol*K) = -14.36
G298 (kcal/mol) = -71.03

! Template reaction: Disproportionation ! Flux pairs: C4H6(105), C4H7(52); C4H7(28), C4H6(30); ! Estimated using template [Cd_pri_rad;Cpri_Rrad] for rate rule [Cd_pri_rad;C/H2/De_Csrad] ! Multiplied by reaction path degeneracy 2 C4H6(105)+C4H7(28)=C4H6(30)+C4H7(52) 2.420e+12 0.000 0.000

583.

⇔

Disproportionation

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+5.2	+5.2	+5.2	+5.2

H298 (kcal/mol) = -42.89
S298 (cal/mol*K) = -0.91
G298 (kcal/mol) = -42.62

! Template reaction: Disproportionation ! Flux pairs: C4H6(54), C4H7(52); C4H7(52), C4H6(30); ! Estimated using an average for rate rule [Y_rad;Cmethyl_Csrad/H/Cd] ! Multiplied by reaction path degeneracy 3 C4H7(52)+C4H6(54)=C4H6(30)+C4H7(52) 1.500e+11 0.000 0.000

584.

⇔

Disproportionation

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+6.8	+6.6	+6.4	+6.3

H298 (kcal/mol) = -59.29
S298 (cal/mol*K) = -7.97
G298 (kcal/mol) = -56.92

! Template reaction: Disproportionation ! Flux pairs: C4H6(105), C4H7(52); C4H7(52), C4H6(30); ! Estimated using template [Cd_pri_rad;Cmethyl_Csrad] for rate rule [Cd_pri_rad;Cmethyl_Csrad/H/Cd] ! Multiplied by reaction path degeneracy 3 C4H6(105)+C4H7(52)=C4H6(30)+C4H7(52) 4.560e+14 -0.700 0.000

585.

⇔

H_Abstraction

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	-5.7	+0.6	+3.0	+4.4

Arrhenius(A=(0.0354,'cm^3/(mol*s)'), n=4.34, Ea=(95.3952,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [Cd/H/Cd;C_rad/H/CdCs] Multiplied by reaction path degeneracy 2""")

H298 (kcal/mol) = 14.71
S298 (cal/mol*K) = 5.05
G298 (kcal/mol) = 13.20

! Template reaction: H_Abstraction ! Flux pairs: C4H6(30), C4H5(106); C4H7(52), C4H8(27); ! Exact match found for rate rule [Cd/H/Cd;C_rad/H/CdCs] ! Multiplied by reaction path degeneracy 2 C4H6(30)+C4H7(52)=C4H5(106)+C4H8(27) 3.540e-02 4.340 22.800

586.

⇔

H_Abstraction

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+4.5	+5.5	+6.2	+6.7

Arrhenius(A=(0.01692,'cm^3/(mol*s)'), n=4.34, Ea=(-5.0208,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Estimated using template [C/H2/CdCs;Cd_pri_rad] for rate rule [C/H2/Cd\H_Cd\H2/Cs\H3;Cd_pri_rad] Multiplied by reaction path degeneracy 2""")

H298 (kcal/mol) = -26.11
S298 (cal/mol*K) = -5.73
G298 (kcal/mol) = -24.40

! Template reaction: H_Abstraction ! Flux pairs: C4H5(36), C4H6(30); C4H8(27), C4H7(52); ! Estimated using template [C/H2/CdCs;Cd_pri_rad] for rate rule [C/H2/Cd\H_Cd\H2/Cs\H3;Cd_pri_rad] ! Multiplied by reaction path degeneracy 2 C4H5(36)+C4H8(27)=C4H6(30)+C4H7(52) 1.692e-02 4.340 -1.200

587.

⇔

R_Addition_MultipleBond

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	-1.5	+2.1	+3.4	+4.2

Arrhenius(A=(4860,'cm^3/(mol*s)'), n=2.41, Ea=(54.8522,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [Cds-CdH_Cds-HH;CsJ-CdCsH] Multiplied by reaction path degeneracy 2""")

H298 (kcal/mol) = -3.62
S298 (cal/mol*K) = -29.29
G298 (kcal/mol) = 5.11

! Template reaction: R_Addition_MultipleBond ! Flux pairs: C4H6(30), C8H13(205); C4H7(52), C8H13(205); ! Exact match found for rate rule [Cds-CdH_Cds-HH;CsJ-CdCsH] ! Multiplied by reaction path degeneracy 2 C4H6(30)+C4H7(52)=C8H13(205) 4.860e+03 2.410 13.110

588.

⇔

R_Addition_MultipleBond

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+0.7	+3.3	+4.3	+5.0

Arrhenius(A=(8660,'cm^3/(mol*s)'), n=2.41, Ea=(35.8569,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [Cds-HH_Cds-CdH;CsJ-CdCsH] Multiplied by reaction path degeneracy 2""")

H298 (kcal/mol) = -17.47
S298 (cal/mol*K) = -32.91
G298 (kcal/mol) = -7.66

! Template reaction: R_Addition_MultipleBond ! Flux pairs: C4H6(30), C8H13(206); C4H7(52), C8H13(206); ! Exact match found for rate rule [Cds-HH_Cds-CdH;CsJ-CdCsH] ! Multiplied by reaction path degeneracy 2 C4H6(30)+C4H7(52)=C8H13(206) 8.660e+03 2.410 8.570

589.

⇔

1,4_Linear_birad_scission

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+13.0	+13.0	+13.0	+13.0

Arrhenius(A=(1e+13,'s^-1'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [RJJ] Multiplied by reaction path degeneracy 2""")

H298 (kcal/mol) = -47.06
S298 (cal/mol*K) = 18.51
G298 (kcal/mol) = -52.58

! Template reaction: 1,4_Linear_birad_scission ! Flux pairs: C8H13(207), C4H6(30); C8H13(207), C4H7(52); ! Exact match found for rate rule [RJJ] ! Multiplied by reaction path degeneracy 2 C8H13(207)=C4H6(30)+C4H7(52) 1.000e+13 0.000 0.000

590.

⇔

1,4_Linear_birad_scission

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+13.3	+13.3	+13.3	+13.3

Arrhenius(A=(2e+13,'s^-1'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [RJJ] Multiplied by reaction path degeneracy 4""")

H298 (kcal/mol) = -48.27
S298 (cal/mol*K) = 23.07
G298 (kcal/mol) = -55.15

! Template reaction: 1,4_Linear_birad_scission ! Flux pairs: C8H13(208), C4H6(30); C8H13(208), C4H7(52); ! Exact match found for rate rule [RJJ] ! Multiplied by reaction path degeneracy 4 C8H13(208)=C4H6(30)+C4H7(52) 2.000e+13 0.000 0.000

591.

⇔

1,4_Linear_birad_scission

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+13.0	+13.0	+13.0	+13.0

Arrhenius(A=(1e+13,'s^-1'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [RJJ] Multiplied by reaction path degeneracy 2""")

H298 (kcal/mol) = -60.91
S298 (cal/mol*K) = 14.89
G298 (kcal/mol) = -65.35

! Template reaction: 1,4_Linear_birad_scission ! Flux pairs: C8H13(209), C4H6(30); C8H13(209), C4H7(52); ! Exact match found for rate rule [RJJ] ! Multiplied by reaction path degeneracy 2 C8H13(209)=C4H6(30)+C4H7(52) 1.000e+13 0.000 0.000

592.

⇔

1,4_Linear_birad_scission

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+13.3	+13.3	+13.3	+13.3

Arrhenius(A=(2e+13,'s^-1'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [RJJ] Multiplied by reaction path degeneracy 4""")

H298 (kcal/mol) = -62.92
S298 (cal/mol*K) = 19.45
G298 (kcal/mol) = -68.72

! Template reaction: 1,4_Linear_birad_scission ! Flux pairs: C8H13(210), C4H6(30); C8H13(210), C4H7(52); ! Exact match found for rate rule [RJJ] ! Multiplied by reaction path degeneracy 4 C8H13(210)=C4H6(30)+C4H7(52) 2.000e+13 0.000 0.000

593.

⇔

Diels_alder_addition

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	-7.3	-1.6	+0.3	+1.3

Arrhenius(A=(42.4065,'m^3/(mol*s)'), n=0.735, Ea=(104.537,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [diene_unsub_unsub_out;diene_in_2H;ene] Multiplied by reaction path degeneracy 4""")

H298 (kcal/mol) = -25.74
S298 (cal/mol*K) = -41.05
G298 (kcal/mol) = -13.51

! Template reaction: Diels_alder_addition ! Flux pairs: C4H6(30), C8H13(211); C4H7(52), C8H13(211); ! Estimated using an average for rate rule [diene_unsub_unsub_out;diene_in_2H;ene] ! Multiplied by reaction path degeneracy 4 C4H6(30)+C4H7(52)=C8H13(211) 4.241e+07 0.735 24.985

594.

⇔

2+2_cycloaddition_Cd

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	-13.4	-3.8	-0.6	+1.0

Arrhenius(A=(5.536e+11,'cm^3/(mol*s)'), n=0, Ea=(182.924,'kJ/mol'), T0=(1,'K'), Tmin=(723,'K'), Tmax=(786,'K'), comment="""Estimated using template [db;doublebond] for rate rule [db_2H_HDe;mb_db] Multiplied by reaction path degeneracy 8""")

H298 (kcal/mol) = 0.07
S298 (cal/mol*K) = -34.70
G298 (kcal/mol) = 10.41

! Template reaction: 2+2_cycloaddition_Cd ! Flux pairs: C4H6(30), C8H13(212); C4H7(52), C8H13(212); ! Estimated using template [db;doublebond] for rate rule [db_2H_HDe;mb_db] ! Multiplied by reaction path degeneracy 8 C4H6(30)+C4H7(52)=C8H13(212) 5.536e+11 0.000 43.720

595.

⇔

2+2_cycloaddition_Cd

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	-13.4	-3.8	-0.6	+1.0

Arrhenius(A=(5.536e+11,'cm^3/(mol*s)'), n=0, Ea=(182.924,'kJ/mol'), T0=(1,'K'), Tmin=(723,'K'), Tmax=(786,'K'), comment="""Estimated using template [db;doublebond] for rate rule [db_2H_HDe;mb_db_2H] Multiplied by reaction path degeneracy 8""")

H298 (kcal/mol) = 0.07
S298 (cal/mol*K) = -34.70
G298 (kcal/mol) = 10.41

! Template reaction: 2+2_cycloaddition_Cd ! Flux pairs: C4H6(30), C8H13(213); C4H7(52), C8H13(213); ! Estimated using template [db;doublebond] for rate rule [db_2H_HDe;mb_db_2H] ! Multiplied by reaction path degeneracy 8 C4H6(30)+C4H7(52)=C8H13(213) 5.536e+11 0.000 43.720

596.

⇔

Disproportionation

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+6.4	+6.4	+6.4	+6.4

H298 (kcal/mol) = -91.30
S298 (cal/mol*K) = -15.97
G298 (kcal/mol) = -86.55

! Template reaction: Disproportionation ! Flux pairs: C4H5(36), C4H7(52); C4H8(145), C4H6(30); ! Exact match found for rate rule [Cd_pri_rad;C/H2/Nd_Csrad] ! Multiplied by reaction path degeneracy 2 C4H5(36)+C4H8(145)=C4H6(30)+C4H7(52) 2.420e+12 0.000 0.000

597.

⇔

H_Abstraction

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+0.1	+3.1	+4.5	+5.3

Arrhenius(A=(0.00618,'cm^3/(mol*s)'), n=4.34, Ea=(32.2168,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Estimated using template [C/H3/Cd;Cd_rad/Cd] for rate rule [C/H3/Cd\H_Cd\H\Cs;Cd_rad/Cd] Multiplied by reaction path degeneracy 6""")

H298 (kcal/mol) = -11.60
S298 (cal/mol*K) = -2.46
G298 (kcal/mol) = -10.87

! Template reaction: H_Abstraction ! Flux pairs: C4H5(106), C4H6(30); C4H8(43), C4H7(52); ! Estimated using template [C/H3/Cd;Cd_rad/Cd] for rate rule [C/H3/Cd\H_Cd\H\Cs;Cd_rad/Cd] ! Multiplied by reaction path degeneracy 6 C4H8(43)+C4H5(106)=C4H6(30)+C4H7(52) 6.180e-03 4.340 7.700

598.

⇔

H_Abstraction

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+3.8	+5.1	+5.9	+6.4

Arrhenius(A=(0.01332,'cm^3/(mol*s)'), n=4.34, Ea=(0.4184,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Estimated using template [C/H3/Cd;Cd_pri_rad] for rate rule [C/H3/Cd\H_Cd\H\Cs;Cd_pri_rad] Multiplied by reaction path degeneracy 6""")

H298 (kcal/mol) = -23.00
S298 (cal/mol*K) = -3.14
G298 (kcal/mol) = -22.06

! Template reaction: H_Abstraction ! Flux pairs: C4H5(36), C4H6(30); C4H8(43), C4H7(52); ! Estimated using template [C/H3/Cd;Cd_pri_rad] for rate rule [C/H3/Cd\H_Cd\H\Cs;Cd_pri_rad] ! Multiplied by reaction path degeneracy 6 C4H8(43)+C4H5(36)=C4H6(30)+C4H7(52) 1.332e-02 4.340 0.100

599.

⇔

R_Addition_MultipleBond

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	-0.9	+2.8	+4.2	+4.9

Arrhenius(A=(28000,'cm^3/(mol*s)'), n=2.41, Ea=(55.8564,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [Cds-CdH_Cds-HH;CsJ-CdHH] Multiplied by reaction path degeneracy 2""")

H298 (kcal/mol) = -4.57
S298 (cal/mol*K) = -27.44
G298 (kcal/mol) = 3.61

! Template reaction: R_Addition_MultipleBond ! Flux pairs: C4H6(30), C8H13(214); C4H7(52), C8H13(214); ! Exact match found for rate rule [Cds-CdH_Cds-HH;CsJ-CdHH] ! Multiplied by reaction path degeneracy 2 C4H6(30)+C4H7(52)=C8H13(214) 2.800e+04 2.410 13.350

600.

⇔

R_Addition_MultipleBond

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+1.4	+4.0	+5.1	+5.7

Arrhenius(A=(49800,'cm^3/(mol*s)'), n=2.41, Ea=(36.861,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [Cds-HH_Cds-CdH;CsJ-CdHH] Multiplied by reaction path degeneracy 2""")

H298 (kcal/mol) = -18.42
S298 (cal/mol*K) = -31.06
G298 (kcal/mol) = -9.16

! Template reaction: R_Addition_MultipleBond ! Flux pairs: C4H6(30), C8H13(215); C4H7(52), C8H13(215); ! Exact match found for rate rule [Cds-HH_Cds-CdH;CsJ-CdHH] ! Multiplied by reaction path degeneracy 2 C4H6(30)+C4H7(52)=C8H13(215) 4.980e+04 2.410 8.810

601.

⇔

1,4_Linear_birad_scission

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+13.0	+13.0	+13.0	+13.0

Arrhenius(A=(1e+13,'s^-1'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [RJJ] Multiplied by reaction path degeneracy 2""")

H298 (kcal/mol) = -48.27
S298 (cal/mol*K) = 23.37
G298 (kcal/mol) = -55.24

! Template reaction: 1,4_Linear_birad_scission ! Flux pairs: C8H13(216), C4H6(30); C8H13(216), C4H7(52); ! Exact match found for rate rule [RJJ] ! Multiplied by reaction path degeneracy 2 C8H13(216)=C4H6(30)+C4H7(52) 1.000e+13 0.000 0.000

602.

⇔

1,4_Linear_birad_scission

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+13.0	+13.0	+13.0	+13.0

Arrhenius(A=(1e+13,'s^-1'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [RJJ] Multiplied by reaction path degeneracy 2""")

H298 (kcal/mol) = -62.92
S298 (cal/mol*K) = 19.75
G298 (kcal/mol) = -68.81

! Template reaction: 1,4_Linear_birad_scission ! Flux pairs: C8H13(217), C4H6(30); C8H13(217), C4H7(52); ! Exact match found for rate rule [RJJ] ! Multiplied by reaction path degeneracy 2 C8H13(217)=C4H6(30)+C4H7(52) 1.000e+13 0.000 0.000

603.

⇔

Diels_alder_addition

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	-7.3	-1.6	+0.3	+1.3

H298 (kcal/mol) = -25.33
S298 (cal/mol*K) = -44.46
G298 (kcal/mol) = -12.08

! Template reaction: Diels_alder_addition ! Flux pairs: C4H6(30), C8H13(218); C4H7(52), C8H13(218); ! Estimated using an average for rate rule [diene_unsub_unsub_out;diene_in_2H;ene] ! Multiplied by reaction path degeneracy 4 C4H6(30)+C4H7(52)=C8H13(218) 4.241e+07 0.735 24.985

604.

⇔

2+2_cycloaddition_Cd

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	-13.7	-4.1	-0.9	+0.7

Arrhenius(A=(2.768e+11,'cm^3/(mol*s)'), n=0, Ea=(182.924,'kJ/mol'), T0=(1,'K'), Tmin=(723,'K'), Tmax=(786,'K'), comment="""Estimated using template [db;doublebond] for rate rule [db_2H_HDe;mb_db_HNd] Multiplied by reaction path degeneracy 4""")

H298 (kcal/mol) = 0.48
S298 (cal/mol*K) = -38.10
G298 (kcal/mol) = 11.83

! Template reaction: 2+2_cycloaddition_Cd ! Flux pairs: C4H6(30), C8H13(219); C4H7(52), C8H13(219); ! Estimated using template [db;doublebond] for rate rule [db_2H_HDe;mb_db_HNd] ! Multiplied by reaction path degeneracy 4 C4H6(30)+C4H7(52)=C8H13(219) 2.768e+11 0.000 43.720

605.

⇔

2+2_cycloaddition_Cd

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	-13.7	-4.1	-0.9	+0.7

Arrhenius(A=(2.768e+11,'cm^3/(mol*s)'), n=0, Ea=(182.924,'kJ/mol'), T0=(1,'K'), Tmin=(723,'K'), Tmax=(786,'K'), comment="""Estimated using template [db;doublebond] for rate rule [db_2H_HDe;mb_db] Multiplied by reaction path degeneracy 4""")

H298 (kcal/mol) = 0.48
S298 (cal/mol*K) = -38.10
G298 (kcal/mol) = 11.83

! Template reaction: 2+2_cycloaddition_Cd ! Flux pairs: C4H6(30), C8H13(220); C4H7(52), C8H13(220); ! Estimated using template [db;doublebond] for rate rule [db_2H_HDe;mb_db] ! Multiplied by reaction path degeneracy 4 C4H6(30)+C4H7(52)=C8H13(220) 2.768e+11 0.000 43.720

606.

⇔

Disproportionation

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+5.2	+5.2	+5.2	+5.2

Arrhenius(A=(1.5e+11,'cm^3/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""Estimated using template [C_sec_rad;Cmethyl_Csrad/H/Cd] for rate rule [C_rad/H/OneDeC;Cmethyl_Csrad/H/Cd] Multiplied by reaction path degeneracy 3""")

H298 (kcal/mol) = -39.78
S298 (cal/mol*K) = -1.07
G298 (kcal/mol) = -39.47

! Template reaction: Disproportionation ! Flux pairs: C4H7(52), C4H8(27); C4H7(52), C4H6(30); ! Estimated using template [C_sec_rad;Cmethyl_Csrad/H/Cd] for rate rule [C_rad/H/OneDeC;Cmethyl_Csrad/H/Cd] ! Multiplied by reaction path degeneracy 3 C4H7(52)+C4H7(52)=C4H6(30)+C4H8(27) 1.500e+11 0.000 0.000

607.

⇔

Disproportionation

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+5.1	+5.7	+5.9	+6.0

Arrhenius(A=(1.86937e+06,'m^3/(mol*s)'), n=0, Ea=(11.4014,'kJ/mol'), T0=(1,'K'), comment="""Estimated using average of templates [C_sec_rad;Cdpri_Csrad] + [C_rad/H/OneDeC;XH_s_Rrad] for rate rule [C_rad/H/OneDeC;Cdpri_Csrad]""")

H298 (kcal/mol) = -27.01
S298 (cal/mol*K) = 2.13
G298 (kcal/mol) = -27.65

! Template reaction: Disproportionation ! Flux pairs: C4H7(52), C4H8(27); C4H7(52), C4H6(140); ! Estimated using average of templates [C_sec_rad;Cdpri_Csrad] + [C_rad/H/OneDeC;XH_s_Rrad] for rate rule [C_rad/H/OneDeC;Cdpri_Csrad] C4H7(52)+C4H7(52)=C4H6(140)+C4H8(27) 1.869e+12 0.000 2.725

608.

⇔

Disproportionation

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+6.8	+7.1	+7.2	+7.3

Arrhenius(A=(215079,'m^3/(mol*s)'), n=0.607794, Ea=(1.90603,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [Y_rad;XH_s_Rrad] Multiplied by reaction path degeneracy 4""")

H298 (kcal/mol) = -68.30
S298 (cal/mol*K) = -10.07
G298 (kcal/mol) = -65.30

! Template reaction: Disproportionation ! Flux pairs: C4H6(54), C4H7(52); C4H8(57), C4H7(52); ! Estimated using an average for rate rule [Y_rad;XH_s_Rrad] ! Multiplied by reaction path degeneracy 4 C4H6(54)+C4H8(57)=C4H7(52)+C4H7(52) 2.151e+11 0.608 0.456

609.

⇔

Disproportionation

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+7.0	+6.9	+6.9	+6.9

H298 (kcal/mol) = -65.65
S298 (cal/mol*K) = -10.41
G298 (kcal/mol) = -62.55

! Template reaction: Disproportionation ! Flux pairs: C4H6(54), C4H7(52); C4H8(144), C4H7(52); ! Estimated using an average for rate rule [Y_rad;Cmethyl_Csrad] ! Multiplied by reaction path degeneracy 6 C4H6(54)+C4H8(144)=C4H7(52)+C4H7(52) 3.336e+13 -0.192 -0.001

610.

⇔

Disproportionation

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+6.5	+6.7	+6.8	+6.8

H298 (kcal/mol) = -84.70
S298 (cal/mol*K) = -17.14
G298 (kcal/mol) = -79.60

! Template reaction: Disproportionation ! Flux pairs: C4H6(105), C4H7(52); C4H8(57), C4H7(52); ! Estimated using an average for rate rule [Cd_pri_rad;XH_s_Rrad] ! Multiplied by reaction path degeneracy 4 C4H6(105)+C4H8(57)=C4H7(52)+C4H7(52) 2.584e+13 -0.140 1.200

611.

⇔

Disproportionation

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+7.1	+6.9	+6.7	+6.6

H298 (kcal/mol) = -82.05
S298 (cal/mol*K) = -17.47
G298 (kcal/mol) = -76.85

! Template reaction: Disproportionation ! Flux pairs: C4H6(105), C4H7(52); C4H8(144), C4H7(52); ! Exact match found for rate rule [Cd_pri_rad;Cmethyl_Csrad] ! Multiplied by reaction path degeneracy 6 C4H6(105)+C4H8(144)=C4H7(52)+C4H7(52) 9.120e+14 -0.700 0.000

612.

⇔

H_Abstraction

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+4.5	+5.5	+6.2	+6.7

Arrhenius(A=(0.01692,'cm^3/(mol*s)'), n=4.34, Ea=(-5.0208,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Estimated using template [C/H2/CdCs;Cd_pri_rad] for rate rule [C/H2/Cd\H_Cd\H2/Cs\H3;Cd_pri_rad] Multiplied by reaction path degeneracy 2""")

H298 (kcal/mol) = -19.51
S298 (cal/mol*K) = -6.90
G298 (kcal/mol) = -17.45

! Template reaction: H_Abstraction ! Flux pairs: C4H6(105), C4H7(52); C4H8(27), C4H7(52); ! Estimated using template [C/H2/CdCs;Cd_pri_rad] for rate rule [C/H2/Cd\H_Cd\H2/Cs\H3;Cd_pri_rad] ! Multiplied by reaction path degeneracy 2 C4H6(105)+C4H8(27)=C4H7(52)+C4H7(52) 1.692e-02 4.340 -1.200

613.

⇔

R_Addition_MultipleBond

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	-1.3	+2.1	+3.3	+4.1

Arrhenius(A=(0.00262357,'m^3/(mol*s)'), n=2.41, Ea=(49.5799,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [Cds_Cds;CsJ-CdCsH]""")

H298 (kcal/mol) = 7.13
S298 (cal/mol*K) = -27.20
G298 (kcal/mol) = 15.24

! Template reaction: R_Addition_MultipleBond ! Flux pairs: C4H7(52), C8H14(221); C4H7(52), C8H14(221); ! Estimated using an average for rate rule [Cds_Cds;CsJ-CdCsH] C4H7(52)+C4H7(52)=C8H14(221) 2.624e+03 2.410 11.850

614.

⇔

R_Addition_MultipleBond

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	-1.0	+2.2	+3.4	+4.1

Arrhenius(A=(0.00188149,'m^3/(mol*s)'), n=2.445, Ea=(46.6462,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [Cd_R;CsJ-CdCsH]""")

H298 (kcal/mol) = 5.12
S298 (cal/mol*K) = -22.65
G298 (kcal/mol) = 11.87

! Template reaction: R_Addition_MultipleBond ! Flux pairs: C4H7(52), C8H14(222); C4H7(52), C8H14(222); ! Estimated using an average for rate rule [Cd_R;CsJ-CdCsH] C4H7(52)+C4H7(52)=C8H14(222) 1.881e+03 2.445 11.149

615.

⇔

1,4_Linear_birad_scission

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+13.0	+13.0	+13.0	+13.0

Arrhenius(A=(1e+13,'s^-1'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [RJJ] Multiplied by reaction path degeneracy 2""")

H298 (kcal/mol) = -69.65
S298 (cal/mol*K) = 9.62
G298 (kcal/mol) = -72.52

! Template reaction: 1,4_Linear_birad_scission ! Flux pairs: C8H14(223), C4H7(52); C8H14(223), C4H7(52); ! Exact match found for rate rule [RJJ] ! Multiplied by reaction path degeneracy 2 C8H14(223)=C4H7(52)+C4H7(52) 1.000e+13 0.000 0.000

616.

⇔

1,4_Linear_birad_scission

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+13.3	+13.3	+13.3	+13.3

Arrhenius(A=(2e+13,'s^-1'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [RJJ] Multiplied by reaction path degeneracy 4""")

H298 (kcal/mol) = -71.66
S298 (cal/mol*K) = 12.80
G298 (kcal/mol) = -75.48

! Template reaction: 1,4_Linear_birad_scission ! Flux pairs: C8H14(224), C4H7(52); C8H14(224), C4H7(52); ! Exact match found for rate rule [RJJ] ! Multiplied by reaction path degeneracy 4 C8H14(224)=C4H7(52)+C4H7(52) 2.000e+13 0.000 0.000

617.

⇔

1,4_Linear_birad_scission

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+13.6	+13.6	+13.6	+13.6

Arrhenius(A=(4e+13,'s^-1'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [RJJ] Multiplied by reaction path degeneracy 8""")

H298 (kcal/mol) = -73.67
S298 (cal/mol*K) = 18.74
G298 (kcal/mol) = -79.26

! Template reaction: 1,4_Linear_birad_scission ! Flux pairs: C8H14(225), C4H7(52); C8H14(225), C4H7(52); ! Exact match found for rate rule [RJJ] ! Multiplied by reaction path degeneracy 8 C8H14(225)=C4H7(52)+C4H7(52) 4.000e+13 0.000 0.000

618.

⇔

R_Recombination

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+7.2	+7.1	+7.0	+7.0

Arrhenius(A=(1.27475e+08,'m^3/(mol*s)'), n=-0.35, Ea=(0,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [C_sec_rad;C_sec_rad] for rate rule [C_rad/H/CdCs;C_rad/H/CdCs]""")

H298 (kcal/mol) = -59.41
S298 (cal/mol*K) = -38.42
G298 (kcal/mol) = -47.96

! Template reaction: R_Recombination ! Flux pairs: C4H7(52), C8H14(226); C4H7(52), C8H14(226); ! Estimated using template [C_sec_rad;C_sec_rad] for rate rule [C_rad/H/CdCs;C_rad/H/CdCs] C4H7(52)+C4H7(52)=C8H14(226) 1.275e+14 -0.350 0.000

619.

⇔

2+2_cycloaddition_Cd

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	-14.0	-4.4	-1.2	+0.4

Arrhenius(A=(1.384e+11,'cm^3/(mol*s)'), n=0, Ea=(182.924,'kJ/mol'), T0=(1,'K'), Tmin=(723,'K'), Tmax=(786,'K'), comment="""Estimated using template [db;doublebond] for rate rule [db_2H;mb_db] Multiplied by reaction path degeneracy 2""")

H298 (kcal/mol) = 9.22
S298 (cal/mol*K) = -32.61
G298 (kcal/mol) = 18.94

! Template reaction: 2+2_cycloaddition_Cd ! Flux pairs: C4H7(52), C8H14(227); C4H7(52), C8H14(227); ! Estimated using template [db;doublebond] for rate rule [db_2H;mb_db] ! Multiplied by reaction path degeneracy 2 C4H7(52)+C4H7(52)=C8H14(227) 1.384e+11 0.000 43.720

620.

⇔

2+2_cycloaddition_Cd

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	-14.0	-4.4	-1.2	+0.4

Arrhenius(A=(1.384e+11,'cm^3/(mol*s)'), n=0, Ea=(182.924,'kJ/mol'), T0=(1,'K'), Tmin=(723,'K'), Tmax=(786,'K'), comment="""Estimated using template [db;doublebond] for rate rule [db_2H;mb_db_2H] Multiplied by reaction path degeneracy 2""")

H298 (kcal/mol) = 9.22
S298 (cal/mol*K) = -33.98
G298 (kcal/mol) = 19.35

! Template reaction: 2+2_cycloaddition_Cd ! Flux pairs: C4H7(52), C8H14(228); C4H7(52), C8H14(228); ! Estimated using template [db;doublebond] for rate rule [db_2H;mb_db_2H] ! Multiplied by reaction path degeneracy 2 C4H7(52)+C4H7(52)=C8H14(228) 1.384e+11 0.000 43.720

621.

⇔

Disproportionation

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+6.9	+6.8	+6.7	+6.7

H298 (kcal/mol) = -42.89
S298 (cal/mol*K) = -3.66
G298 (kcal/mol) = -41.80

! Template reaction: Disproportionation ! Flux pairs: C4H7(52), C4H6(30); C4H7(52), C4H8(43); ! Estimated using template [C_rad/H2/Cd;Cmethyl_Csrad] for rate rule [C_rad/H2/Cd;Cmethyl_Csrad/H/Cd] ! Multiplied by reaction path degeneracy 3 C4H7(52)+C4H7(52)=C4H8(43)+C4H6(30) 6.870e+13 -0.350 -0.130

622.

⇔

Disproportionation

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+2.3	+3.6	+4.1	+4.3

Arrhenius(A=(8.43e+10,'cm^3/(mol*s)','*|/',2.5), n=0, Ea=(25.104,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""Exact match found for rate rule [C_rad/H2/Cd;Cdpri_Csrad]""")

H298 (kcal/mol) = -30.12
S298 (cal/mol*K) = -0.46
G298 (kcal/mol) = -29.99

! Template reaction: Disproportionation ! Flux pairs: C4H7(52), C4H6(140); C4H7(52), C4H8(43); ! Exact match found for rate rule [C_rad/H2/Cd;Cdpri_Csrad] C4H7(52)+C4H7(52)=C4H8(43)+C4H6(140) 8.430e+10 0.000 6.000

623.

⇔

Disproportionation

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+6.5	+6.6	+6.7	+6.8

H298 (kcal/mol) = -68.30
S298 (cal/mol*K) = -10.07
G298 (kcal/mol) = -65.30

! Template reaction: Disproportionation ! Flux pairs: C4H6(54), C4H7(52); C4H8(145), C4H7(52); ! Estimated using an average for rate rule [Y_rad;C/H2/Nd_Csrad] ! Multiplied by reaction path degeneracy 2 C4H6(54)+C4H8(145)=C4H7(52)+C4H7(52) 2.363e+11 0.419 0.065

624.

⇔

Disproportionation

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+6.4	+6.4	+6.4	+6.4

H298 (kcal/mol) = -84.70
S298 (cal/mol*K) = -17.14
G298 (kcal/mol) = -79.60

! Template reaction: Disproportionation ! Flux pairs: C4H6(105), C4H7(52); C4H8(145), C4H7(52); ! Exact match found for rate rule [Cd_pri_rad;C/H2/Nd_Csrad] ! Multiplied by reaction path degeneracy 2 C4H6(105)+C4H8(145)=C4H7(52)+C4H7(52) 2.420e+12 0.000 0.000

625.

⇔

H_Abstraction

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+3.8	+5.1	+5.9	+6.4

Arrhenius(A=(0.01332,'cm^3/(mol*s)'), n=4.34, Ea=(0.4184,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Estimated using template [C/H3/Cd;Cd_pri_rad] for rate rule [C/H3/Cd\H_Cd\H\Cs;Cd_pri_rad] Multiplied by reaction path degeneracy 6""")

H298 (kcal/mol) = -16.40
S298 (cal/mol*K) = -4.31
G298 (kcal/mol) = -15.11

! Template reaction: H_Abstraction ! Flux pairs: C4H6(105), C4H7(52); C4H8(43), C4H7(52); ! Estimated using template [C/H3/Cd;Cd_pri_rad] for rate rule [C/H3/Cd\H_Cd\H\Cs;Cd_pri_rad] ! Multiplied by reaction path degeneracy 6 C4H8(43)+C4H6(105)=C4H7(52)+C4H7(52) 1.332e-02 4.340 0.100

626.

⇔

H_Abstraction

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	-6.6	-0.1	+2.4	+3.8

Arrhenius(A=(0.0126,'cm^3/(mol*s)'), n=4.34, Ea=(100.039,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [Cd/H/NonDeC;C_rad/H/CdCs]""")

H298 (kcal/mol) = 23.91
S298 (cal/mol*K) = 4.78
G298 (kcal/mol) = 22.49

! Template reaction: H_Abstraction ! Flux pairs: C4H7(52), C4H8(27); C4H7(52), C4H6(143); ! Exact match found for rate rule [Cd/H/NonDeC;C_rad/H/CdCs] C4H7(52)+C4H7(52)=C4H6(143)+C4H8(27) 1.260e-02 4.340 23.910

627.

⇔

R_Addition_MultipleBond

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	-0.6	+2.8	+4.1	+4.8

Arrhenius(A=(0.0150618,'m^3/(mol*s)'), n=2.41, Ea=(50.5835,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [Cds_Cds;CsJ-CdHH]""")

H298 (kcal/mol) = 5.38
S298 (cal/mol*K) = -25.35
G298 (kcal/mol) = 12.94

! Template reaction: R_Addition_MultipleBond ! Flux pairs: C4H7(52), C8H14(229); C4H7(52), C8H14(229); ! Estimated using an average for rate rule [Cds_Cds;CsJ-CdHH] C4H7(52)+C4H7(52)=C8H14(229) 1.506e+04 2.410 12.090

628.

⇔

R_Addition_MultipleBond

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	-0.9	+2.7	+4.1	+4.8

Arrhenius(A=(0.00850306,'m^3/(mol*s)'), n=2.51889, Ea=(53.4665,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [Cd_R;CsJ-CdHH]""")

H298 (kcal/mol) = 4.17
S298 (cal/mol*K) = -20.80
G298 (kcal/mol) = 10.37

! Template reaction: R_Addition_MultipleBond ! Flux pairs: C4H7(52), C8H14(230); C4H7(52), C8H14(230); ! Estimated using an average for rate rule [Cd_R;CsJ-CdHH] C4H7(52)+C4H7(52)=C8H14(230) 8.503e+03 2.519 12.779

629.

⇔

R_Addition_MultipleBond

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	-1.0	+2.2	+3.4	+4.1

Arrhenius(A=(0.00188149,'m^3/(mol*s)'), n=2.445, Ea=(46.6462,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [Cd_R;CsJ-CdCsH]""")

H298 (kcal/mol) = 7.13
S298 (cal/mol*K) = -27.50
G298 (kcal/mol) = 15.33

! Template reaction: R_Addition_MultipleBond ! Flux pairs: C4H7(52), C8H14(231); C4H7(52), C8H14(231); ! Estimated using an average for rate rule [Cd_R;CsJ-CdCsH] C4H7(52)+C4H7(52)=C8H14(231) 1.881e+03 2.445 11.149

630.

⇔

1,4_Linear_birad_scission

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+13.0	+13.0	+13.0	+13.0

Arrhenius(A=(1e+13,'s^-1'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [RJJ] Multiplied by reaction path degeneracy 2""")

H298 (kcal/mol) = -71.66
S298 (cal/mol*K) = 13.10
G298 (kcal/mol) = -75.57

! Template reaction: 1,4_Linear_birad_scission ! Flux pairs: C8H14(232), C4H7(52); C8H14(232), C4H7(52); ! Exact match found for rate rule [RJJ] ! Multiplied by reaction path degeneracy 2 C8H14(232)=C4H7(52)+C4H7(52) 1.000e+13 0.000 0.000

631.

⇔

1,4_Linear_birad_scission

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+13.3	+13.3	+13.3	+13.3

Arrhenius(A=(2e+13,'s^-1'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [RJJ] Multiplied by reaction path degeneracy 4""")

H298 (kcal/mol) = -73.67
S298 (cal/mol*K) = 17.66
G298 (kcal/mol) = -78.94

! Template reaction: 1,4_Linear_birad_scission ! Flux pairs: C8H14(233), C4H7(52); C8H14(233), C4H7(52); ! Exact match found for rate rule [RJJ] ! Multiplied by reaction path degeneracy 4 C8H14(233)=C4H7(52)+C4H7(52) 2.000e+13 0.000 0.000

632.

⇔

2+2_cycloaddition_Cd

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	-14.0	-4.4	-1.2	+0.4

Arrhenius(A=(1.384e+11,'cm^3/(mol*s)'), n=0, Ea=(182.924,'kJ/mol'), T0=(1,'K'), Tmin=(723,'K'), Tmax=(786,'K'), comment="""Estimated using template [db;doublebond] for rate rule [db_2H;mb_db_HNd] Multiplied by reaction path degeneracy 2""")

H298 (kcal/mol) = 9.63
S298 (cal/mol*K) = -36.01
G298 (kcal/mol) = 20.36

! Template reaction: 2+2_cycloaddition_Cd ! Flux pairs: C4H7(52), C8H14(234); C4H7(52), C8H14(234); ! Estimated using template [db;doublebond] for rate rule [db_2H;mb_db_HNd] ! Multiplied by reaction path degeneracy 2 C4H7(52)+C4H7(52)=C8H14(234) 1.384e+11 0.000 43.720

633.

⇔

2+2_cycloaddition_Cd

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	-14.0	-4.4	-1.2	+0.4

Arrhenius(A=(1.384e+11,'cm^3/(mol*s)'), n=0, Ea=(182.924,'kJ/mol'), T0=(1,'K'), Tmin=(723,'K'), Tmax=(786,'K'), comment="""Estimated using template [db;doublebond] for rate rule [db_2H;mb_db] Multiplied by reaction path degeneracy 2""")

H298 (kcal/mol) = 9.63
S298 (cal/mol*K) = -36.01
G298 (kcal/mol) = 20.36

! Template reaction: 2+2_cycloaddition_Cd ! Flux pairs: C4H7(52), C8H14(235); C4H7(52), C8H14(235); ! Estimated using template [db;doublebond] for rate rule [db_2H;mb_db] ! Multiplied by reaction path degeneracy 2 C4H7(52)+C4H7(52)=C8H14(235) 1.384e+11 0.000 43.720

634.

⇔

R_Recombination

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+7.1	+7.1	+7.0	+7.0

Arrhenius(A=(3.42491e+07,'m^3/(mol*s)'), n=-0.175, Ea=(-0.81588,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [C_sec_rad;C_rad/H2/Cd] for rate rule [C_rad/H/CdCs;C_rad/H2/Cd]""")

H298 (kcal/mol) = -60.36
S298 (cal/mol*K) = -35.20
G298 (kcal/mol) = -49.88

! Template reaction: R_Recombination ! Flux pairs: C4H7(52), C8H14(236); C4H7(52), C8H14(236); ! Estimated using template [C_sec_rad;C_rad/H2/Cd] for rate rule [C_rad/H/CdCs;C_rad/H2/Cd] C4H7(52)+C4H7(52)=C8H14(236) 3.425e+13 -0.175 -0.195

635.

⇔

H_Abstraction

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+3.7	+4.9	+5.7	+6.2

Arrhenius(A=(0.00756,'cm^3/(mol*s)'), n=4.34, Ea=(-0.8368,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Estimated using template [C/H3/Cd;Cd_rad/NonDeC] for rate rule [C/H3/Cd\H_Cd\H\Cs;Cd_rad/NonDeC] Multiplied by reaction path degeneracy 6""")

H298 (kcal/mol) = -20.80
S298 (cal/mol*K) = -2.19
G298 (kcal/mol) = -20.15

! Template reaction: H_Abstraction ! Flux pairs: C4H6(143), C4H7(52); C4H8(43), C4H7(52); ! Estimated using template [C/H3/Cd;Cd_rad/NonDeC] for rate rule [C/H3/Cd\H_Cd\H\Cs;Cd_rad/NonDeC] ! Multiplied by reaction path degeneracy 6 C4H8(43)+C4H6(143)=C4H7(52)+C4H7(52) 7.560e-03 4.340 -0.200

636.

⇔

R_Addition_MultipleBond

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	-0.9	+2.7	+4.1	+4.8

Arrhenius(A=(0.00850306,'m^3/(mol*s)'), n=2.51889, Ea=(53.4665,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [Cd_R;CsJ-CdHH]""")

H298 (kcal/mol) = 5.38
S298 (cal/mol*K) = -25.65
G298 (kcal/mol) = 13.02

! Template reaction: R_Addition_MultipleBond ! Flux pairs: C4H7(52), C8H14(237); C4H7(52), C8H14(237); ! Estimated using an average for rate rule [Cd_R;CsJ-CdHH] C4H7(52)+C4H7(52)=C8H14(237) 8.503e+03 2.519 12.779

637.

⇔

1,4_Linear_birad_scission

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+13.0	+13.0	+13.0	+13.0

Arrhenius(A=(1e+13,'s^-1'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [RJJ] Multiplied by reaction path degeneracy 2""")

H298 (kcal/mol) = -73.67
S298 (cal/mol*K) = 19.34
G298 (kcal/mol) = -79.44

! Template reaction: 1,4_Linear_birad_scission ! Flux pairs: C8H14(238), C4H7(52); C8H14(238), C4H7(52); ! Exact match found for rate rule [RJJ] ! Multiplied by reaction path degeneracy 2 C8H14(238)=C4H7(52)+C4H7(52) 1.000e+13 0.000 0.000

638.

⇔

R_Recombination

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+7.1	+7.1	+7.0	+7.0

Arrhenius(A=(1.02e+13,'cm^3/(mol*s)'), n=0, Ea=(-1.08784,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""Exact match found for rate rule [C_rad/H2/Cd;C_rad/H2/Cd]""")

H298 (kcal/mol) = -61.31
S298 (cal/mol*K) = -34.72
G298 (kcal/mol) = -50.97

! Template reaction: R_Recombination ! Flux pairs: C4H7(52), C8H14(239); C4H7(52), C8H14(239); ! Exact match found for rate rule [C_rad/H2/Cd;C_rad/H2/Cd] C4H7(52)+C4H7(52)=C8H14(239) 1.020e+13 0.000 -0.260

639.

⇔

1,2_Insertion_carbene

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+7.2	+7.0	+6.9	+6.9

Arrhenius(A=(5.3e+12,'cm^3/(mol*s)','*|/',0.25), n=0.0073, Ea=(-1.054,'kcal/mol'), T0=(1,'K'), comment="""Matched reaction 2 CH2 + C2H4 <=> CH3CHCH2 in 1,2_Insertion_carbene/training""")

H298 (kcal/mol) = -110.41
S298 (cal/mol*K) = -33.86
G298 (kcal/mol) = -100.32

! Template reaction: 1,2_Insertion_carbene ! Flux pairs: CH2(2), C3H6(18); C2H4(8), C3H6(18); ! Matched reaction 2 CH2 + C2H4 <=> CH3CHCH2 in 1,2_Insertion_carbene/training C2H4(8)+CH2(2)=C3H6(18) 5.300e+12 0.007 -1.054

642.

⇔

1,2-Birad_to_alkene

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+8.1	+8.1	+8.1	+8.1

Arrhenius(A=(1.262e+08,'s^-1'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [Y_12_10] Multiplied by reaction path degeneracy 2""")

H298 (kcal/mol) = -65.36
S298 (cal/mol*K) = -9.99
G298 (kcal/mol) = -62.39

! Template reaction: 1,2-Birad_to_alkene ! Flux pairs: C3H6(20), C3H6(18); ! Exact match found for rate rule [Y_12_10] ! Multiplied by reaction path degeneracy 2 C3H6(20)=C3H6(18) 1.262e+08 0.000 0.000

644.

⇔

Disproportionation

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+6.6	+6.6	+6.6	+6.6

H298 (kcal/mol) = -77.68
S298 (cal/mol*K) = -5.75
G298 (kcal/mol) = -75.97

! Template reaction: Disproportionation ! Flux pairs: CH2(7), CH3(4); C3H7(14), C3H6(18); ! Exact match found for rate rule [CH2_triplet;C/H2/Nd_Csrad] ! Multiplied by reaction path degeneracy 2 CH2(7)+C3H7(14)=C3H6(18)+CH3(4) 3.620e+12 0.000 0.000

645.

⇔

Disproportionation

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+8.3	+8.3	+8.3	+8.3

H298 (kcal/mol) = -75.03
S298 (cal/mol*K) = -5.46
G298 (kcal/mol) = -73.40

! Template reaction: Disproportionation ! Flux pairs: CH2(7), CH3(4); C3H7(19), C3H6(18); ! Exact match found for rate rule [CH2_triplet;Cmethyl_Csrad] ! Multiplied by reaction path degeneracy 6 CH2(7)+C3H7(19)=C3H6(18)+CH3(4) 1.806e+14 0.000 0.000

648.

⇔

R_Addition_MultipleBond

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+1.4	+3.7	+4.6	+5.2

Arrhenius(A=(10000,'cm^3/(mol*s)'), n=2.41, Ea=(29.7482,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [Cds-CsH_Cds-HH;CsJ-HHH]""")

H298 (kcal/mol) = -23.05
S298 (cal/mol*K) = -33.85
G298 (kcal/mol) = -12.96

! Template reaction: R_Addition_MultipleBond ! Flux pairs: CH3(4), C4H9(240); C3H6(18), C4H9(240); ! Exact match found for rate rule [Cds-CsH_Cds-HH;CsJ-HHH] C3H6(18)+CH3(4)=C4H9(240) 1.000e+04 2.410 7.110

649.

⇔

R_Addition_MultipleBond

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+2.3	+4.2	+5.0	+5.5

Arrhenius(A=(0.00731779,'m^3/(mol*s)'), n=2.486, Ea=(21.6731,'kJ/mol'), T0=(1,'K'), comment="""Estimated using average of templates [Cds-HH_Cds-CsH;CsJ-HHH] + [Cds-HH_Cds-Cs\H3/H;CsJ] for rate rule [Cds-HH_Cds-Cs\H3/H;CsJ-HHH]""")

H298 (kcal/mol) = -23.46
S298 (cal/mol*K) = -29.75
G298 (kcal/mol) = -14.59

! Template reaction: R_Addition_MultipleBond ! Flux pairs: CH3(4), C4H9(241); C3H6(18), C4H9(241); ! Estimated using average of templates [Cds-HH_Cds-CsH;CsJ-HHH] + [Cds-HH_Cds-Cs\H3/H;CsJ] for rate rule [Cds-HH_Cds-Cs\H3/H;CsJ-HHH] C3H6(18)+CH3(4)=C4H9(241) 7.318e+03 2.486 5.180

650.

⇔

Disproportionation

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+6.8	+6.9	+7.0	+7.1

H298 (kcal/mol) = -68.01
S298 (cal/mol*K) = -7.52
G298 (kcal/mol) = -65.77

! Template reaction: Disproportionation ! Flux pairs: C2H4(9), C2H5(5); C3H7(14), C3H6(18); ! Estimated using an average for rate rule [Y_rad;C/H2/Nd_Csrad] ! Multiplied by reaction path degeneracy 4 C2H4(9)+C3H7(14)=C3H6(18)+C2H5(5) 4.727e+11 0.419 0.065

651.

⇔

Disproportionation

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+7.3	+7.2	+7.2	+7.2

H298 (kcal/mol) = -65.36
S298 (cal/mol*K) = -7.24
G298 (kcal/mol) = -63.21

! Template reaction: Disproportionation ! Flux pairs: C2H4(9), C2H5(5); C3H7(19), C3H6(18); ! Estimated using an average for rate rule [Y_rad;Cmethyl_Csrad] ! Multiplied by reaction path degeneracy 12 C2H4(9)+C3H7(19)=C3H6(18)+C2H5(5) 6.673e+13 -0.192 -0.001

654.

⇔

R_Addition_MultipleBond

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+0.7	+2.8	+3.7	+4.2

Arrhenius(A=(1020,'cm^3/(mol*s)'), n=2.41, Ea=(27.3634,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [Cds-CsH_Cds-HH;CsJ-CsHH]""")

H298 (kcal/mol) = -20.88
S298 (cal/mol*K) = -37.93
G298 (kcal/mol) = -9.58

! Template reaction: R_Addition_MultipleBond ! Flux pairs: C2H5(5), C5H11(242); C3H6(18), C5H11(242); ! Exact match found for rate rule [Cds-CsH_Cds-HH;CsJ-CsHH] C3H6(18)+C2H5(5)=C5H11(242) 1.020e+03 2.410 6.540

655.

⇔

R_Addition_MultipleBond

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+1.9	+3.8	+4.6	+5.0

Arrhenius(A=(0.00233056,'m^3/(mol*s)'), n=2.486, Ea=(20.4807,'kJ/mol'), T0=(1,'K'), comment="""Estimated using average of templates [Cds-HH_Cds-CsH;CsJ-CsHH] + [Cds-HH_Cds-Cs\H3/H;CsJ] for rate rule [Cds-HH_Cds-Cs\H3/H;CsJ-CsHH]""")

H298 (kcal/mol) = -22.09
S298 (cal/mol*K) = -33.83
G298 (kcal/mol) = -12.01

! Template reaction: R_Addition_MultipleBond ! Flux pairs: C2H5(5), C5H11(243); C3H6(18), C5H11(243); ! Estimated using average of templates [Cds-HH_Cds-CsH;CsJ-CsHH] + [Cds-HH_Cds-Cs\H3/H;CsJ] for rate rule [Cds-HH_Cds-Cs\H3/H;CsJ-CsHH] C3H6(18)+C2H5(5)=C5H11(243) 2.331e+03 2.486 4.895

662.

⇔

1,4_Linear_birad_scission

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+13.0	+13.0	+13.0	+13.0

Arrhenius(A=(1e+13,'s^-1'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [RJJ] Multiplied by reaction path degeneracy 2""")

H298 (kcal/mol) = -42.98
S298 (cal/mol*K) = 23.01
G298 (kcal/mol) = -49.84

! Template reaction: 1,4_Linear_birad_scission ! Flux pairs: C5H10(244), C2H4(8); C5H10(244), C3H6(18); ! Exact match found for rate rule [RJJ] ! Multiplied by reaction path degeneracy 2 C5H10(244)=C2H4(8)+C3H6(18) 1.000e+13 0.000 0.000

663.

⇔

1,4_Linear_birad_scission

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+13.0	+13.0	+13.0	+13.0

Arrhenius(A=(1e+13,'s^-1'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [RJJ] Multiplied by reaction path degeneracy 2""")

H298 (kcal/mol) = -44.19
S298 (cal/mol*K) = 27.11
G298 (kcal/mol) = -52.27

! Template reaction: 1,4_Linear_birad_scission ! Flux pairs: C5H10(58), C2H4(8); C5H10(58), C3H6(18); ! Exact match found for rate rule [RJJ] ! Multiplied by reaction path degeneracy 2 C5H10(58)=C2H4(8)+C3H6(18) 1.000e+13 0.000 0.000

664.

⇔

2+2_cycloaddition_Cd

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	-13.2	-3.6	-0.5	+1.1

H298 (kcal/mol) = -17.86
S298 (cal/mol*K) = -42.06
G298 (kcal/mol) = -5.33

! Template reaction: 2+2_cycloaddition_Cd ! Flux pairs: C2H4(8), C5H10(245); C3H6(18), C5H10(245); ! Estimated using template [db;doublebond] for rate rule [db_2H_2H;mb_db_HNd_2H] ! Multiplied by reaction path degeneracy 12 C2H4(8)+C3H6(18)=C5H10(245) 8.304e+11 0.000 43.720

666.

⇔

Disproportionation

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+6.5	+6.6	+6.7	+6.8

H298 (kcal/mol) = -65.36
S298 (cal/mol*K) = -9.99
G298 (kcal/mol) = -62.39

! Template reaction: Disproportionation ! Flux pairs: C3H6(20), C3H7(14); C3H7(14), C3H6(18); ! Estimated using an average for rate rule [Y_rad;C/H2/Nd_Csrad] ! Multiplied by reaction path degeneracy 2 C3H6(20)+C3H7(14)=C3H6(18)+C3H7(14) 2.363e+11 0.419 0.065

667.

⇔

Disproportionation

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+7.0	+6.9	+6.9	+6.9

H298 (kcal/mol) = -62.71
S298 (cal/mol*K) = -9.71
G298 (kcal/mol) = -59.82

! Template reaction: Disproportionation ! Flux pairs: C3H6(20), C3H7(14); C3H7(19), C3H6(18); ! Estimated using an average for rate rule [Y_rad;Cmethyl_Csrad] ! Multiplied by reaction path degeneracy 6 C3H6(20)+C3H7(19)=C3H6(18)+C3H7(14) 3.336e+13 -0.192 -0.001

668.

⇔

Disproportionation

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+6.8	+6.8	+6.8	+6.8

H298 (kcal/mol) = -68.01
S298 (cal/mol*K) = -7.52
G298 (kcal/mol) = -65.77

! Template reaction: Disproportionation ! Flux pairs: C3H6(21), C3H7(14); C3H7(14), C3H6(18); ! Exact match found for rate rule [C_rad/H2/Cs;C/H2/Nd_Csrad] ! Multiplied by reaction path degeneracy 4 C3H7(14)+C3H6(21)=C3H6(18)+C3H7(14) 5.800e+12 0.000 0.000

669.

⇔

Disproportionation

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+7.5	+7.4	+7.3	+7.3

H298 (kcal/mol) = -65.36
S298 (cal/mol*K) = -7.24
G298 (kcal/mol) = -63.21

! Template reaction: Disproportionation ! Flux pairs: C3H6(21), C3H7(14); C3H7(19), C3H6(18); ! Exact match found for rate rule [C_rad/H2/Cs;Cmethyl_Csrad] ! Multiplied by reaction path degeneracy 12 C3H7(19)+C3H6(21)=C3H6(18)+C3H7(14) 2.760e+14 -0.350 0.000

670.

⇔

H_Abstraction

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+1.0	+3.4	+4.5	+5.2

Arrhenius(A=(0.0001008,'cm^3/(mol*s)'), n=4.75, Ea=(17.2799,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), comment="""Estimated using an average for rate rule [C/H3/Cd\H_Cd\H2;C_rad/H2/Cs] Multiplied by reaction path degeneracy 3""")

H298 (kcal/mol) = -12.90
S298 (cal/mol*K) = -6.55
G298 (kcal/mol) = -10.95

! Template reaction: H_Abstraction ! Flux pairs: C3H7(14), CCC(10); C3H6(18), C3H5(40); ! Estimated using an average for rate rule [C/H3/Cd\H_Cd\H2;C_rad/H2/Cs] ! Multiplied by reaction path degeneracy 3 C3H6(18)+C3H7(14)=C3H5(40)+CCC(10) 1.008e-04 4.750 4.130

671.

⇔

H_Abstraction

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	-1.4	+2.0	+3.5	+4.4

Arrhenius(A=(0.00128,'cm^3/(mol*s)'), n=4.34, Ea=(40.5848,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [Cd/H/NonDeC;C_rad/H2/Cs]""")

H298 (kcal/mol) = 7.90
S298 (cal/mol*K) = -2.98
G298 (kcal/mol) = 8.79

! Template reaction: H_Abstraction ! Flux pairs: C3H7(14), CCC(10); C3H6(18), C3H5(39); ! Exact match found for rate rule [Cd/H/NonDeC;C_rad/H2/Cs] C3H6(18)+C3H7(14)=C3H5(39)+CCC(10) 1.280e-03 4.340 9.700

672.

⇔

H_Abstraction

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+1.9	+4.1	+5.2	+6.0

H298 (kcal/mol) = -10.10
S298 (cal/mol*K) = 3.40
G298 (kcal/mol) = -11.11

! Template reaction: H_Abstraction ! Flux pairs: CCC(10), C3H7(14); C3H5(32), C3H6(18); ! Estimated using template [C/H3/Cs\H2\Cs;Cd_rad] for rate rule [C/H3/Cs\H2\Cs;Cd_Cd\H\Cs_pri_rad] ! Multiplied by reaction path degeneracy 6 C3H5(32)+CCC(10)=C3H6(18)+C3H7(14) 1.866e-04 4.870 3.500

673.

⇔

R_Addition_MultipleBond

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+0.7	+2.8	+3.7	+4.2

Arrhenius(A=(1020,'cm^3/(mol*s)'), n=2.41, Ea=(27.3634,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [Cds-CsH_Cds-HH;CsJ-CsHH]""")

H298 (kcal/mol) = -20.88
S298 (cal/mol*K) = -37.93
G298 (kcal/mol) = -9.58

! Template reaction: R_Addition_MultipleBond ! Flux pairs: C3H7(14), C6H13(246); C3H6(18), C6H13(246); ! Exact match found for rate rule [Cds-CsH_Cds-HH;CsJ-CsHH] C3H6(18)+C3H7(14)=C6H13(246) 1.020e+03 2.410 6.540

674.

⇔

R_Addition_MultipleBond

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+1.9	+3.8	+4.6	+5.0

H298 (kcal/mol) = -22.09
S298 (cal/mol*K) = -33.83
G298 (kcal/mol) = -12.01

! Template reaction: R_Addition_MultipleBond ! Flux pairs: C3H7(14), C6H13(247); C3H6(18), C6H13(247); ! Estimated using average of templates [Cds-HH_Cds-CsH;CsJ-CsHH] + [Cds-HH_Cds-Cs\H3/H;CsJ] for rate rule [Cds-HH_Cds-Cs\H3/H;CsJ-CsHH] C3H6(18)+C3H7(14)=C6H13(247) 2.331e+03 2.486 4.895

675.

⇔

Disproportionation

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+6.8	+6.9	+7.0	+7.1

H298 (kcal/mol) = -78.11
S298 (cal/mol*K) = -5.50
G298 (kcal/mol) = -76.48

! Template reaction: Disproportionation ! Flux pairs: C2H2(26), C3H6(18); C3H7(14), C2H3(13); ! Estimated using an average for rate rule [Y_rad;C/H2/Nd_Csrad] ! Multiplied by reaction path degeneracy 4 C3H7(14)+C2H2(26)=C2H3(13)+C3H6(18) 4.727e+11 0.419 0.065

676.

⇔

Disproportionation

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+7.3	+7.2	+7.2	+7.2

H298 (kcal/mol) = -75.46
S298 (cal/mol*K) = -5.21
G298 (kcal/mol) = -73.91

! Template reaction: Disproportionation ! Flux pairs: C2H2(26), C3H6(18); C3H7(19), C2H3(13); ! Estimated using an average for rate rule [Y_rad;Cmethyl_Csrad] ! Multiplied by reaction path degeneracy 12 C3H7(19)+C2H2(26)=C2H3(13)+C3H6(18) 6.673e+13 -0.192 -0.001

679.

⇔

R_Addition_MultipleBond

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+2.9	+4.4	+5.0	+5.4

Arrhenius(A=(6870,'cm^3/(mol*s)'), n=2.41, Ea=(13.7235,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [Cds-CsH_Cds-HH;CdsJ-H]""")

H298 (kcal/mol) = -34.30
S298 (cal/mol*K) = -36.36
G298 (kcal/mol) = -23.47

! Template reaction: R_Addition_MultipleBond ! Flux pairs: C2H3(13), C5H9(107); C3H6(18), C5H9(107); ! Exact match found for rate rule [Cds-CsH_Cds-HH;CdsJ-H] C2H3(13)+C3H6(18)=C5H9(107) 6.870e+03 2.410 3.280

680.

⇔

R_Addition_MultipleBond

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+4.0	+5.1	+5.6	+6.0

Arrhenius(A=(14400,'cm^3/(mol*s)'), n=2.41, Ea=(6.23416,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Estimated using template [Cds-HH_Cds-CsH;CdsJ-H] for rate rule [Cds-HH_Cds-Cs\H3/H;CdsJ-H]""")

H298 (kcal/mol) = -34.96
S298 (cal/mol*K) = -32.26
G298 (kcal/mol) = -25.35

! Template reaction: R_Addition_MultipleBond ! Flux pairs: C2H3(13), C5H9(248); C3H6(18), C5H9(248); ! Estimated using template [Cds-HH_Cds-CsH;CdsJ-H] for rate rule [Cds-HH_Cds-Cs\H3/H;CdsJ-H] C2H3(13)+C3H6(18)=C5H9(248) 1.440e+04 2.410 1.490

682.

⇔

1,4_Linear_birad_scission

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+13.0	+13.0	+13.0	+13.0

Arrhenius(A=(1e+13,'s^-1'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [RJJ] Multiplied by reaction path degeneracy 2""")

H298 (kcal/mol) = -41.89
S298 (cal/mol*K) = 22.28
G298 (kcal/mol) = -48.53

! Template reaction: 1,4_Linear_birad_scission ! Flux pairs: C5H8(249), C#C(25); C5H8(249), C3H6(18); ! Exact match found for rate rule [RJJ] ! Multiplied by reaction path degeneracy 2 C5H8(249)=C3H6(18)+C#C(25) 1.000e+13 0.000 0.000

683.

⇔

1,4_Linear_birad_scission

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+13.0	+13.0	+13.0	+13.0

Arrhenius(A=(1e+13,'s^-1'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [RJJ] Multiplied by reaction path degeneracy 2""")

H298 (kcal/mol) = -42.55
S298 (cal/mol*K) = 26.38
G298 (kcal/mol) = -50.42

! Template reaction: 1,4_Linear_birad_scission ! Flux pairs: C5H8(250), C#C(25); C5H8(250), C3H6(18); ! Exact match found for rate rule [RJJ] ! Multiplied by reaction path degeneracy 2 C5H8(250)=C3H6(18)+C#C(25) 1.000e+13 0.000 0.000

684.

⇔

Disproportionation

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+6.5	+6.5	+6.5	+6.5

H298 (kcal/mol) = -48.51
S298 (cal/mol*K) = -6.28
G298 (kcal/mol) = -46.64

! Template reaction: Disproportionation ! Flux pairs: C3H4(41), C3H6(18); C3H7(14), C3H5(32); ! Exact match found for rate rule [C_rad/H2/Cd;C/H2/Nd_Csrad] ! Multiplied by reaction path degeneracy 2 C3H4(41)+C3H7(14)=C3H5(32)+C3H6(18) 2.900e+12 0.000 -0.130

685.

⇔

Disproportionation

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+7.3	+7.1	+7.0	+7.0

H298 (kcal/mol) = -45.86
S298 (cal/mol*K) = -5.99
G298 (kcal/mol) = -44.08

! Template reaction: Disproportionation ! Flux pairs: C3H4(41), C3H6(18); C3H7(19), C3H5(32); ! Exact match found for rate rule [C_rad/H2/Cd;Cmethyl_Csrad] ! Multiplied by reaction path degeneracy 6 C3H4(41)+C3H7(19)=C3H5(32)+C3H6(18) 1.374e+14 -0.350 -0.130

688.

⇔

R_Addition_MultipleBond

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+2.9	+4.4	+5.0	+5.4

Arrhenius(A=(6870,'cm^3/(mol*s)'), n=2.41, Ea=(13.7235,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [Cds-CsH_Cds-HH;CdsJ-H]""")

H298 (kcal/mol) = -34.30
S298 (cal/mol*K) = -36.36
G298 (kcal/mol) = -23.47

! Template reaction: R_Addition_MultipleBond ! Flux pairs: C3H5(32), C6H11(251); C3H6(18), C6H11(251); ! Exact match found for rate rule [Cds-CsH_Cds-HH;CdsJ-H] C3H5(32)+C3H6(18)=C6H11(251) 6.870e+03 2.410 3.280

689.

⇔

R_Addition_MultipleBond

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+4.0	+5.1	+5.6	+6.0

H298 (kcal/mol) = -34.96
S298 (cal/mol*K) = -32.26
G298 (kcal/mol) = -25.35

! Template reaction: R_Addition_MultipleBond ! Flux pairs: C3H5(32), C6H11(252); C3H6(18), C6H11(252); ! Estimated using template [Cds-HH_Cds-CsH;CdsJ-H] for rate rule [Cds-HH_Cds-Cs\H3/H;CdsJ-H] C3H5(32)+C3H6(18)=C6H11(252) 1.440e+04 2.410 1.490

690.

⇔

Disproportionation

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+6.5	+6.6	+6.7	+6.8

H298 (kcal/mol) = -39.10
S298 (cal/mol*K) = 4.03
G298 (kcal/mol) = -40.31

! Template reaction: Disproportionation ! Flux pairs: C4H6(54), C3H6(18); C3H7(14), C4H7(28); ! Estimated using an average for rate rule [Y_rad;C/H2/Nd_Csrad] ! Multiplied by reaction path degeneracy 2 C3H7(14)+C4H6(54)=C3H6(18)+C4H7(28) 2.363e+11 0.419 0.065

691.

⇔

Disproportionation

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+7.0	+6.9	+6.9	+6.9

H298 (kcal/mol) = -36.45
S298 (cal/mol*K) = 4.32
G298 (kcal/mol) = -37.74

! Template reaction: Disproportionation ! Flux pairs: C4H6(54), C3H6(18); C3H7(19), C4H7(28); ! Estimated using an average for rate rule [Y_rad;Cmethyl_Csrad] ! Multiplied by reaction path degeneracy 6 C3H7(19)+C4H6(54)=C3H6(18)+C4H7(28) 3.336e+13 -0.192 -0.001

692.

⇔

Disproportionation

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+6.4	+6.4	+6.4	+6.4

H298 (kcal/mol) = -78.11
S298 (cal/mol*K) = -6.87
G298 (kcal/mol) = -76.07

! Template reaction: Disproportionation ! Flux pairs: C4H6(34), C3H6(18); C3H7(14), C4H7(28); ! Exact match found for rate rule [Cd_pri_rad;C/H2/Nd_Csrad] ! Multiplied by reaction path degeneracy 2 C4H6(34)+C3H7(14)=C3H6(18)+C4H7(28) 2.420e+12 0.000 0.000

693.

⇔

Disproportionation

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+7.1	+6.9	+6.7	+6.6

H298 (kcal/mol) = -75.46
S298 (cal/mol*K) = -6.59
G298 (kcal/mol) = -73.50

! Template reaction: Disproportionation ! Flux pairs: C4H6(34), C3H6(18); C3H7(19), C4H7(28); ! Exact match found for rate rule [Cd_pri_rad;Cmethyl_Csrad] ! Multiplied by reaction path degeneracy 6 C4H6(34)+C3H7(19)=C3H6(18)+C4H7(28) 9.120e+14 -0.700 0.000

694.

⇔

Disproportionation

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+6.8	+6.8	+6.8	+6.8

H298 (kcal/mol) = -54.94
S298 (cal/mol*K) = -1.97
G298 (kcal/mol) = -54.36

! Template reaction: Disproportionation ! Flux pairs: C3H5(40), C3H6(18); C4H8(16), C4H7(28); ! Exact match found for rate rule [C_rad/H2/Cd;C/H2/Nd_Csrad] ! Multiplied by reaction path degeneracy 4 C3H5(40)+C4H8(16)=C3H6(18)+C4H7(28) 5.800e+12 0.000 -0.130

695.

⇔

Disproportionation

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+6.7	+6.7	+6.7	+6.7

H298 (kcal/mol) = -77.94
S298 (cal/mol*K) = -5.12
G298 (kcal/mol) = -76.42

! Template reaction: Disproportionation ! Flux pairs: C3H5(32), C3H6(18); C4H8(16), C4H7(28); ! Exact match found for rate rule [Cd_pri_rad;C/H2/Nd_Csrad] ! Multiplied by reaction path degeneracy 4 C3H5(32)+C4H8(16)=C3H6(18)+C4H7(28) 4.840e+12 0.000 0.000

696.

⇔

Disproportionation

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+6.9	+6.8	+6.7	+6.7

H298 (kcal/mol) = -52.29
S298 (cal/mol*K) = -5.06
G298 (kcal/mol) = -50.79

! Template reaction: Disproportionation ! Flux pairs: C3H5(40), C3H6(18); C4H8(57), C4H7(28); ! Exact match found for rate rule [C_rad/H2/Cd;Cmethyl_Csrad] ! Multiplied by reaction path degeneracy 3 C3H5(40)+C4H8(57)=C3H6(18)+C4H7(28) 6.870e+13 -0.350 -0.130

697.

⇔

Disproportionation

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+6.8	+6.6	+6.4	+6.3

H298 (kcal/mol) = -75.29
S298 (cal/mol*K) = -8.21
G298 (kcal/mol) = -72.85

! Template reaction: Disproportionation ! Flux pairs: C3H5(32), C3H6(18); C4H8(57), C4H7(28); ! Exact match found for rate rule [Cd_pri_rad;Cmethyl_Csrad] ! Multiplied by reaction path degeneracy 3 C3H5(32)+C4H8(57)=C3H6(18)+C4H7(28) 4.560e+14 -0.700 0.000

698.

⇔

H_Abstraction

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+1.0	+3.4	+4.5	+5.2

H298 (kcal/mol) = -12.90
S298 (cal/mol*K) = -5.17
G298 (kcal/mol) = -11.36

! Template reaction: H_Abstraction ! Flux pairs: C4H7(28), C4H8(27); C3H6(18), C3H5(40); ! Estimated using an average for rate rule [C/H3/Cd\H_Cd\H2;C_rad/H2/Cs] ! Multiplied by reaction path degeneracy 3 C3H6(18)+C4H7(28)=C3H5(40)+C4H8(27) 1.008e-04 4.750 4.130

699.

⇔

H_Abstraction

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	-1.4	+2.0	+3.5	+4.4

Arrhenius(A=(0.00128,'cm^3/(mol*s)'), n=4.34, Ea=(40.5848,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [Cd/H/NonDeC;C_rad/H2/Cs]""")

H298 (kcal/mol) = 7.90
S298 (cal/mol*K) = -1.61
G298 (kcal/mol) = 8.38

! Template reaction: H_Abstraction ! Flux pairs: C4H7(28), C4H8(27); C3H6(18), C3H5(39); ! Exact match found for rate rule [Cd/H/NonDeC;C_rad/H2/Cs] C3H6(18)+C4H7(28)=C3H5(39)+C4H8(27) 1.280e-03 4.340 9.700

700.

⇔

H_Abstraction

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+2.6	+4.6	+5.6	+6.3

H298 (kcal/mol) = -10.10
S298 (cal/mol*K) = 2.03
G298 (kcal/mol) = -10.70

! Template reaction: H_Abstraction ! Flux pairs: C4H8(27), C4H7(28); C3H5(32), C3H6(18); ! Estimated using template [C/H3/Cs;Cd_pri_rad] for rate rule [C/H3/Cs;Cd_Cd\H\Cs_pri_rad] ! Multiplied by reaction path degeneracy 3 C3H5(32)+C4H8(27)=C3H6(18)+C4H7(28) 2.124e-02 4.340 3.400

701.

⇔

R_Addition_MultipleBond

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+0.7	+2.8	+3.7	+4.2

Arrhenius(A=(1020,'cm^3/(mol*s)'), n=2.41, Ea=(27.3634,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [Cds-CsH_Cds-HH;CsJ-CsHH]""")

H298 (kcal/mol) = -20.88
S298 (cal/mol*K) = -37.93
G298 (kcal/mol) = -9.58

! Template reaction: R_Addition_MultipleBond ! Flux pairs: C4H7(28), C7H13(253); C3H6(18), C7H13(253); ! Exact match found for rate rule [Cds-CsH_Cds-HH;CsJ-CsHH] C3H6(18)+C4H7(28)=C7H13(253) 1.020e+03 2.410 6.540

702.

⇔

R_Addition_MultipleBond

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+1.9	+3.8	+4.6	+5.0

H298 (kcal/mol) = -22.09
S298 (cal/mol*K) = -33.83
G298 (kcal/mol) = -12.01

! Template reaction: R_Addition_MultipleBond ! Flux pairs: C4H7(28), C7H13(254); C3H6(18), C7H13(254); ! Estimated using average of templates [Cds-HH_Cds-CsH;CsJ-CsHH] + [Cds-HH_Cds-Cs\H3/H;CsJ] for rate rule [Cds-HH_Cds-Cs\H3/H;CsJ-CsHH] C3H6(18)+C4H7(28)=C7H13(254) 2.331e+03 2.486 4.895

703.

⇔

1,4_Linear_birad_scission

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+13.0	+13.0	+13.0	+13.0

Arrhenius(A=(1e+13,'s^-1'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [RJJ] Multiplied by reaction path degeneracy 2""")

H298 (kcal/mol) = -43.10
S298 (cal/mol*K) = 23.83
G298 (kcal/mol) = -50.21

! Template reaction: 1,4_Linear_birad_scission ! Flux pairs: C7H13(255), C4H7(28); C7H13(255), C3H6(18); ! Exact match found for rate rule [RJJ] ! Multiplied by reaction path degeneracy 2 C7H13(255)=C3H6(18)+C4H7(28) 1.000e+13 0.000 0.000

704.

⇔

1,4_Linear_birad_scission

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+13.0	+13.0	+13.0	+13.0

Arrhenius(A=(1e+13,'s^-1'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [RJJ] Multiplied by reaction path degeneracy 2""")

H298 (kcal/mol) = -44.31
S298 (cal/mol*K) = 27.93
G298 (kcal/mol) = -52.64

! Template reaction: 1,4_Linear_birad_scission ! Flux pairs: C7H13(256), C4H7(28); C7H13(256), C3H6(18); ! Exact match found for rate rule [RJJ] ! Multiplied by reaction path degeneracy 2 C7H13(256)=C3H6(18)+C4H7(28) 1.000e+13 0.000 0.000

705.

⇔

1,4_Linear_birad_scission

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+13.0	+13.0	+13.0	+13.0

Arrhenius(A=(1e+13,'s^-1'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [RJJ] Multiplied by reaction path degeneracy 2""")

H298 (kcal/mol) = -45.11
S298 (cal/mol*K) = 27.70
G298 (kcal/mol) = -53.37

! Template reaction: 1,4_Linear_birad_scission ! Flux pairs: C7H13(257), C4H7(28); C7H13(257), C3H6(18); ! Exact match found for rate rule [RJJ] ! Multiplied by reaction path degeneracy 2 C7H13(257)=C3H6(18)+C4H7(28) 1.000e+13 0.000 0.000

706.

⇔

1,4_Linear_birad_scission

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+13.0	+13.0	+13.0	+13.0

Arrhenius(A=(1e+13,'s^-1'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [RJJ] Multiplied by reaction path degeneracy 2""")

H298 (kcal/mol) = -46.32
S298 (cal/mol*K) = 31.79
G298 (kcal/mol) = -55.80

! Template reaction: 1,4_Linear_birad_scission ! Flux pairs: C7H13(258), C4H7(28); C7H13(258), C3H6(18); ! Exact match found for rate rule [RJJ] ! Multiplied by reaction path degeneracy 2 C7H13(258)=C3H6(18)+C4H7(28) 1.000e+13 0.000 0.000

707.

⇔

2+2_cycloaddition_Cd

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	-13.7	-4.1	-0.9	+0.7

H298 (kcal/mol) = -17.33
S298 (cal/mol*K) = -47.04
G298 (kcal/mol) = -3.31

! Template reaction: 2+2_cycloaddition_Cd ! Flux pairs: C4H7(28), C7H13(259); C3H6(18), C7H13(259); ! Estimated using template [db;doublebond] for rate rule [db_2H_HNd;mb_db_HNd_2H] ! Multiplied by reaction path degeneracy 4 C3H6(18)+C4H7(28)=C7H13(259) 2.768e+11 0.000 43.720

708.

⇔

2+2_cycloaddition_Cd

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	-13.7	-4.1	-0.9	+0.7

H298 (kcal/mol) = -17.33
S298 (cal/mol*K) = -47.04
G298 (kcal/mol) = -3.31

! Template reaction: 2+2_cycloaddition_Cd ! Flux pairs: C4H7(28), C7H13(260); C3H6(18), C7H13(260); ! Estimated using template [db;doublebond] for rate rule [db_2H_HNd;mb_db_2H_HNd] ! Multiplied by reaction path degeneracy 4 C3H6(18)+C4H7(28)=C7H13(260) 2.768e+11 0.000 43.720

709.

⇔

Disproportionation

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+7.1	+7.0	+6.9	+6.9

H298 (kcal/mol) = -72.91
S298 (cal/mol*K) = -9.99
G298 (kcal/mol) = -69.94

! Template reaction: Disproportionation ! Flux pairs: C4H6(91), C4H7(50); C3H7(14), C3H6(18); ! Exact match found for rate rule [C_rad/H/NonDeC;C/H2/Nd_Csrad] ! Multiplied by reaction path degeneracy 2 C3H7(14)+C4H6(91)=C3H6(18)+C4H7(50) 1.026e+14 -0.350 0.000

710.

⇔

Disproportionation

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+7.2	+7.0	+6.9	+6.8

H298 (kcal/mol) = -70.26
S298 (cal/mol*K) = -9.71
G298 (kcal/mol) = -67.37

! Template reaction: Disproportionation ! Flux pairs: C4H6(91), C4H7(50); C3H7(19), C3H6(18); ! Exact match found for rate rule [C_rad/H/NonDeC;Cmethyl_Csrad] ! Multiplied by reaction path degeneracy 6 C3H7(19)+C4H6(91)=C3H6(18)+C4H7(50) 1.266e+15 -0.700 0.000

711.

⇔

H_Abstraction

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+1.0	+3.4	+4.5	+5.2

H298 (kcal/mol) = -12.90
S298 (cal/mol*K) = -5.47
G298 (kcal/mol) = -11.27

! Template reaction: H_Abstraction ! Flux pairs: C4H7(50), CC1CC1(93); C3H6(18), C3H5(40); ! Estimated using an average for rate rule [C/H3/Cd\H_Cd\H2;C_rad/H2/Cs] ! Multiplied by reaction path degeneracy 3 C3H6(18)+C4H7(50)=C3H5(40)+CC1CC1(93) 1.008e-04 4.750 4.130

712.

⇔

H_Abstraction

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	-1.4	+2.0	+3.5	+4.4

Arrhenius(A=(0.00128,'cm^3/(mol*s)'), n=4.34, Ea=(40.5848,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [Cd/H/NonDeC;C_rad/H2/Cs]""")

H298 (kcal/mol) = 7.90
S298 (cal/mol*K) = -1.91
G298 (kcal/mol) = 8.47

! Template reaction: H_Abstraction ! Flux pairs: C4H7(50), CC1CC1(93); C3H6(18), C3H5(39); ! Exact match found for rate rule [Cd/H/NonDeC;C_rad/H2/Cs] C3H6(18)+C4H7(50)=C3H5(39)+CC1CC1(93) 1.280e-03 4.340 9.700

713.

⇔

H_Abstraction

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+2.6	+4.6	+5.6	+6.3

Arrhenius(A=(0.02124,'cm^3/(mol*s)'), n=4.34, Ea=(14.2256,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Estimated using template [C/H3/Cs;Cd_pri_rad] for rate rule [C/H3/Cs\TwoNonDe;Cd_Cd\H\Cs_pri_rad] Multiplied by reaction path degeneracy 3""")

H298 (kcal/mol) = -10.10
S298 (cal/mol*K) = 2.33
G298 (kcal/mol) = -10.79

! Template reaction: H_Abstraction ! Flux pairs: CC1CC1(93), C4H7(50); C3H5(32), C3H6(18); ! Estimated using template [C/H3/Cs;Cd_pri_rad] for rate rule [C/H3/Cs\TwoNonDe;Cd_Cd\H\Cs_pri_rad] ! Multiplied by reaction path degeneracy 3 C3H5(32)+CC1CC1(93)=C3H6(18)+C4H7(50) 2.124e-02 4.340 3.400

714.

⇔

R_Addition_MultipleBond

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+0.7	+2.8	+3.7	+4.2

Arrhenius(A=(1020,'cm^3/(mol*s)'), n=2.41, Ea=(27.3634,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [Cds-CsH_Cds-HH;CsJ-CsHH]""")

H298 (kcal/mol) = -21.68
S298 (cal/mol*K) = -38.23
G298 (kcal/mol) = -10.29

! Template reaction: R_Addition_MultipleBond ! Flux pairs: C4H7(50), C7H13(261); C3H6(18), C7H13(261); ! Exact match found for rate rule [Cds-CsH_Cds-HH;CsJ-CsHH] C3H6(18)+C4H7(50)=C7H13(261) 1.020e+03 2.410 6.540

715.

⇔

R_Addition_MultipleBond

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+1.9	+3.8	+4.6	+5.0

H298 (kcal/mol) = -22.09
S298 (cal/mol*K) = -34.13
G298 (kcal/mol) = -11.92

! Template reaction: R_Addition_MultipleBond ! Flux pairs: C4H7(50), C7H13(262); C3H6(18), C7H13(262); ! Estimated using average of templates [Cds-HH_Cds-CsH;CsJ-CsHH] + [Cds-HH_Cds-Cs\H3/H;CsJ] for rate rule [Cds-HH_Cds-Cs\H3/H;CsJ-CsHH] C3H6(18)+C4H7(50)=C7H13(262) 2.331e+03 2.486 4.895

716.

⇔

Disproportionation

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+6.4	+6.4	+6.4	+6.4

H298 (kcal/mol) = -78.11
S298 (cal/mol*K) = -8.25
G298 (kcal/mol) = -75.66

! Template reaction: Disproportionation ! Flux pairs: C4H5(36), C3H6(18); C3H7(14), C4H6(30); ! Exact match found for rate rule [Cd_pri_rad;C/H2/Nd_Csrad] ! Multiplied by reaction path degeneracy 2 C4H5(36)+C3H7(14)=C4H6(30)+C3H6(18) 2.420e+12 0.000 0.000

717.

⇔

Disproportionation

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+7.1	+6.9	+6.7	+6.6

H298 (kcal/mol) = -75.46
S298 (cal/mol*K) = -7.97
G298 (kcal/mol) = -73.09

! Template reaction: Disproportionation ! Flux pairs: C4H5(36), C3H6(18); C3H7(19), C4H6(30); ! Exact match found for rate rule [Cd_pri_rad;Cmethyl_Csrad] ! Multiplied by reaction path degeneracy 6 C4H5(36)+C3H7(19)=C4H6(30)+C3H6(18) 9.120e+14 -0.700 0.000

720.

⇔

1,4_Linear_birad_scission

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+13.0	+13.0	+13.0	+13.0

Arrhenius(A=(1e+13,'s^-1'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [RJJ] Multiplied by reaction path degeneracy 2""")

H298 (kcal/mol) = -33.87
S298 (cal/mol*K) = 26.00
G298 (kcal/mol) = -41.62

! Template reaction: 1,4_Linear_birad_scission ! Flux pairs: C7H12(263), C4H6(30); C7H12(263), C3H6(18); ! Exact match found for rate rule [RJJ] ! Multiplied by reaction path degeneracy 2 C7H12(263)=C4H6(30)+C3H6(18) 1.000e+13 0.000 0.000

721.

⇔

1,4_Linear_birad_scission

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+13.0	+13.0	+13.0	+13.0

Arrhenius(A=(1e+13,'s^-1'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [RJJ] Multiplied by reaction path degeneracy 2""")

H298 (kcal/mol) = -34.28
S298 (cal/mol*K) = 30.10
G298 (kcal/mol) = -43.25

! Template reaction: 1,4_Linear_birad_scission ! Flux pairs: C7H12(264), C4H6(30); C7H12(264), C3H6(18); ! Exact match found for rate rule [RJJ] ! Multiplied by reaction path degeneracy 2 C7H12(264)=C4H6(30)+C3H6(18) 1.000e+13 0.000 0.000

722.

⇔

1,4_Linear_birad_scission

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+13.0	+13.0	+13.0	+13.0

Arrhenius(A=(1e+13,'s^-1'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [RJJ] Multiplied by reaction path degeneracy 2""")

H298 (kcal/mol) = -47.72
S298 (cal/mol*K) = 22.38
G298 (kcal/mol) = -54.39

! Template reaction: 1,4_Linear_birad_scission ! Flux pairs: C7H12(265), C4H6(30); C7H12(265), C3H6(18); ! Exact match found for rate rule [RJJ] ! Multiplied by reaction path degeneracy 2 C7H12(265)=C4H6(30)+C3H6(18) 1.000e+13 0.000 0.000

723.

⇔

1,4_Linear_birad_scission

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+13.0	+13.0	+13.0	+13.0

Arrhenius(A=(1e+13,'s^-1'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [RJJ] Multiplied by reaction path degeneracy 2""")

H298 (kcal/mol) = -48.93
S298 (cal/mol*K) = 26.48
G298 (kcal/mol) = -56.82

! Template reaction: 1,4_Linear_birad_scission ! Flux pairs: C7H12(266), C4H6(30); C7H12(266), C3H6(18); ! Exact match found for rate rule [RJJ] ! Multiplied by reaction path degeneracy 2 C7H12(266)=C4H6(30)+C3H6(18) 1.000e+13 0.000 0.000

724.

⇔

Diels_alder_addition

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	-7.1	-1.5	+0.4	+1.3

H298 (kcal/mol) = -38.93
S298 (cal/mol*K) = -48.08
G298 (kcal/mol) = -24.60

! Template reaction: Diels_alder_addition ! Flux pairs: C4H6(30), C7H12(267); C3H6(18), C7H12(267); ! Estimated using average of templates [diene_out;diene_in_2H;ene_HNd_2H] + [diene_unsub_unsub_out;diene_in_2H;ene_monosub_unsub] for rate rule ! [diene_unsub_unsub_out;diene_in_2H;ene_HNd_2H] ! Multiplied by reaction path degeneracy 4 C4H6(30)+C3H6(18)=C7H12(267) 1.264e+10 0.000 25.535

725.

⇔

2+2_cycloaddition_Cd

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	-13.4	-3.8	-0.6	+1.0

Arrhenius(A=(5.536e+11,'cm^3/(mol*s)'), n=0, Ea=(182.924,'kJ/mol'), T0=(1,'K'), Tmin=(723,'K'), Tmax=(786,'K'), comment="""Estimated using template [db;doublebond] for rate rule [db_2H_HDe;mb_db_HNd_2H] Multiplied by reaction path degeneracy 8""")

H298 (kcal/mol) = -13.12
S298 (cal/mol*K) = -41.72
G298 (kcal/mol) = -0.69

! Template reaction: 2+2_cycloaddition_Cd ! Flux pairs: C4H6(30), C7H12(268); C3H6(18), C7H12(268); ! Estimated using template [db;doublebond] for rate rule [db_2H_HDe;mb_db_HNd_2H] ! Multiplied by reaction path degeneracy 8 C4H6(30)+C3H6(18)=C7H12(268) 5.536e+11 0.000 43.720

726.

⇔

2+2_cycloaddition_Cd

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	-13.4	-3.8	-0.6	+1.0

Arrhenius(A=(5.536e+11,'cm^3/(mol*s)'), n=0, Ea=(182.924,'kJ/mol'), T0=(1,'K'), Tmin=(723,'K'), Tmax=(786,'K'), comment="""Estimated using template [db;doublebond] for rate rule [db_2H_HDe;mb_db_2H_HNd] Multiplied by reaction path degeneracy 8""")

H298 (kcal/mol) = -13.12
S298 (cal/mol*K) = -41.72
G298 (kcal/mol) = -0.69

! Template reaction: 2+2_cycloaddition_Cd ! Flux pairs: C4H6(30), C7H12(269); C3H6(18), C7H12(269); ! Estimated using template [db;doublebond] for rate rule [db_2H_HDe;mb_db_2H_HNd] ! Multiplied by reaction path degeneracy 8 C4H6(30)+C3H6(18)=C7H12(269) 5.536e+11 0.000 43.720

727.

⇔

Disproportionation

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+6.5	+6.6	+6.7	+6.8

H298 (kcal/mol) = -55.11
S298 (cal/mol*K) = -2.35
G298 (kcal/mol) = -54.41

! Template reaction: Disproportionation ! Flux pairs: C4H6(54), C3H6(18); C3H7(14), C4H7(52); ! Estimated using an average for rate rule [Y_rad;C/H2/Nd_Csrad] ! Multiplied by reaction path degeneracy 2 C3H7(14)+C4H6(54)=C3H6(18)+C4H7(52) 2.363e+11 0.419 0.065

728.

⇔

Disproportionation

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+7.0	+6.9	+6.9	+6.9

H298 (kcal/mol) = -52.46
S298 (cal/mol*K) = -2.07
G298 (kcal/mol) = -51.85

! Template reaction: Disproportionation ! Flux pairs: C4H6(54), C3H6(18); C3H7(19), C4H7(52); ! Estimated using an average for rate rule [Y_rad;Cmethyl_Csrad] ! Multiplied by reaction path degeneracy 6 C3H7(19)+C4H6(54)=C3H6(18)+C4H7(52) 3.336e+13 -0.192 -0.001

729.

⇔

Disproportionation

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+6.4	+6.4	+6.4	+6.4

H298 (kcal/mol) = -71.51
S298 (cal/mol*K) = -9.42
G298 (kcal/mol) = -68.71

! Template reaction: Disproportionation ! Flux pairs: C4H6(105), C3H6(18); C3H7(14), C4H7(52); ! Exact match found for rate rule [Cd_pri_rad;C/H2/Nd_Csrad] ! Multiplied by reaction path degeneracy 2 C3H7(14)+C4H6(105)=C3H6(18)+C4H7(52) 2.420e+12 0.000 0.000

730.

⇔

Disproportionation

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+7.1	+6.9	+6.7	+6.6

H298 (kcal/mol) = -68.86
S298 (cal/mol*K) = -9.14
G298 (kcal/mol) = -66.14

! Template reaction: Disproportionation ! Flux pairs: C4H6(105), C3H6(18); C3H7(19), C4H7(52); ! Exact match found for rate rule [Cd_pri_rad;Cmethyl_Csrad] ! Multiplied by reaction path degeneracy 6 C3H7(19)+C4H6(105)=C3H6(18)+C4H7(52) 9.120e+14 -0.700 0.000

731.

⇔

Disproportionation

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+6.2	+6.5	+6.5	+6.6

H298 (kcal/mol) = -68.30
S298 (cal/mol*K) = -11.45
G298 (kcal/mol) = -64.89

! Template reaction: Disproportionation ! Flux pairs: C3H5(40), C3H6(18); C4H8(57), C4H7(52); ! Estimated using an average for rate rule [C_rad/H2/Cd;XH_s_Rrad] ! Multiplied by reaction path degeneracy 4 C3H5(40)+C4H8(57)=C3H6(18)+C4H7(52) 8.351e+12 -0.070 1.122

732.

⇔

Disproportionation

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+6.5	+6.7	+6.8	+6.8

H298 (kcal/mol) = -91.30
S298 (cal/mol*K) = -14.59
G298 (kcal/mol) = -86.96

! Template reaction: Disproportionation ! Flux pairs: C3H5(32), C3H6(18); C4H8(57), C4H7(52); ! Estimated using an average for rate rule [Cd_pri_rad;XH_s_Rrad] ! Multiplied by reaction path degeneracy 4 C3H5(32)+C4H8(57)=C3H6(18)+C4H7(52) 2.584e+13 -0.140 1.200

733.

⇔

Disproportionation

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+7.3	+7.1	+7.0	+7.0

H298 (kcal/mol) = -65.65
S298 (cal/mol*K) = -11.78
G298 (kcal/mol) = -62.14

! Template reaction: Disproportionation ! Flux pairs: C3H5(40), C3H6(18); C4H8(144), C4H7(52); ! Exact match found for rate rule [C_rad/H2/Cd;Cmethyl_Csrad] ! Multiplied by reaction path degeneracy 6 C3H5(40)+C4H8(144)=C3H6(18)+C4H7(52) 1.374e+14 -0.350 -0.130

734.

⇔

Disproportionation

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+7.1	+6.9	+6.7	+6.6

H298 (kcal/mol) = -88.65
S298 (cal/mol*K) = -14.93
G298 (kcal/mol) = -84.21

! Template reaction: Disproportionation ! Flux pairs: C3H5(32), C3H6(18); C4H8(144), C4H7(52); ! Exact match found for rate rule [Cd_pri_rad;Cmethyl_Csrad] ! Multiplied by reaction path degeneracy 6 C3H5(32)+C4H8(144)=C3H6(18)+C4H7(52) 9.120e+14 -0.700 0.000

735.

⇔

H_Abstraction

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	-1.2	+2.5	+4.1	+5.1

Arrhenius(A=(0.00904,'cm^3/(mol*s)'), n=4.34, Ea=(46.8608,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Estimated using template [C/H2/CdCs;C_rad/H2/Cd] for rate rule [C/H2/Cd\H_Cd\H2/Cs\H3;C_rad/H2/Cd\H_Cd\H2] Multiplied by reaction path degeneracy 2""")

H298 (kcal/mol) = -3.11
S298 (cal/mol*K) = -1.21
G298 (kcal/mol) = -2.75

! Template reaction: H_Abstraction ! Flux pairs: C4H8(27), C4H7(52); C3H5(40), C3H6(18); ! Estimated using template [C/H2/CdCs;C_rad/H2/Cd] for rate rule [C/H2/Cd\H_Cd\H2/Cs\H3;C_rad/H2/Cd\H_Cd\H2] ! Multiplied by reaction path degeneracy 2 C3H5(40)+C4H8(27)=C3H6(18)+C4H7(52) 9.040e-03 4.340 11.200

736.

⇔

H_Abstraction

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	-6.6	-0.1	+2.4	+3.8

Arrhenius(A=(0.0126,'cm^3/(mol*s)'), n=4.34, Ea=(100.039,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [Cd/H/NonDeC;C_rad/H/CdCs]""")

H298 (kcal/mol) = 23.91
S298 (cal/mol*K) = 4.78
G298 (kcal/mol) = 22.49

! Template reaction: H_Abstraction ! Flux pairs: C4H7(52), C4H8(27); C3H6(18), C3H5(39); ! Exact match found for rate rule [Cd/H/NonDeC;C_rad/H/CdCs] C3H6(18)+C4H7(52)=C3H5(39)+C4H8(27) 1.260e-02 4.340 23.910

737.

⇔

H_Abstraction

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+4.5	+5.5	+6.2	+6.7

Arrhenius(A=(0.01692,'cm^3/(mol*s)'), n=4.34, Ea=(-5.0208,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Estimated using template [C/H2/CdCs;Cd_pri_rad] for rate rule [C/H2/Cd\H_Cd\H2/Cs\H3;Cd_Cd\H\Cs_pri_rad] Multiplied by reaction path degeneracy 2""")

H298 (kcal/mol) = -26.11
S298 (cal/mol*K) = -4.36
G298 (kcal/mol) = -24.81

! Template reaction: H_Abstraction ! Flux pairs: C4H8(27), C4H7(52); C3H5(32), C3H6(18); ! Estimated using template [C/H2/CdCs;Cd_pri_rad] for rate rule [C/H2/Cd\H_Cd\H2/Cs\H3;Cd_Cd\H\Cs_pri_rad] ! Multiplied by reaction path degeneracy 2 C3H5(32)+C4H8(27)=C3H6(18)+C4H7(52) 1.692e-02 4.340 -1.200

738.

⇔

R_Addition_MultipleBond

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	-2.0	+1.6	+3.0	+3.8

Arrhenius(A=(1850,'cm^3/(mol*s)'), n=2.41, Ea=(55.0614,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [Cds-CsH_Cds-HH;CsJ-CdCsH]""")

H298 (kcal/mol) = -6.86
S298 (cal/mol*K) = -34.23
G298 (kcal/mol) = 3.34

! Template reaction: R_Addition_MultipleBond ! Flux pairs: C4H7(52), C7H13(270); C3H6(18), C7H13(270); ! Exact match found for rate rule [Cds-CsH_Cds-HH;CsJ-CdCsH] C3H6(18)+C4H7(52)=C7H13(270) 1.850e+03 2.410 13.160

739.

⇔

R_Addition_MultipleBond

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	-0.9	+2.3	+3.6	+4.3

Arrhenius(A=(3860,'cm^3/(mol*s)'), n=2.41, Ea=(47.5721,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Estimated using template [Cds-HH_Cds-CsH;CsJ-CdCsH] for rate rule [Cds-HH_Cds-Cs\H3/H;CsJ-CdCsH]""")

H298 (kcal/mol) = -8.07
S298 (cal/mol*K) = -30.13
G298 (kcal/mol) = 0.91

! Template reaction: R_Addition_MultipleBond ! Flux pairs: C4H7(52), C7H13(271); C3H6(18), C7H13(271); ! Estimated using template [Cds-HH_Cds-CsH;CsJ-CdCsH] for rate rule [Cds-HH_Cds-Cs\H3/H;CsJ-CdCsH] C3H6(18)+C4H7(52)=C7H13(271) 3.860e+03 2.410 11.370

740.

⇔

1,4_Linear_birad_scission

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+13.0	+13.0	+13.0	+13.0

Arrhenius(A=(1e+13,'s^-1'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [RJJ] Multiplied by reaction path degeneracy 2""")

H298 (kcal/mol) = -56.46
S298 (cal/mol*K) = 15.73
G298 (kcal/mol) = -61.15

! Template reaction: 1,4_Linear_birad_scission ! Flux pairs: C7H13(272), C4H7(52); C7H13(272), C3H6(18); ! Exact match found for rate rule [RJJ] ! Multiplied by reaction path degeneracy 2 C7H13(272)=C3H6(18)+C4H7(52) 1.000e+13 0.000 0.000

741.

⇔

1,4_Linear_birad_scission

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+13.0	+13.0	+13.0	+13.0

Arrhenius(A=(1e+13,'s^-1'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [RJJ] Multiplied by reaction path degeneracy 2""")

H298 (kcal/mol) = -57.67
S298 (cal/mol*K) = 19.83
G298 (kcal/mol) = -63.58

! Template reaction: 1,4_Linear_birad_scission ! Flux pairs: C7H13(273), C4H7(52); C7H13(273), C3H6(18); ! Exact match found for rate rule [RJJ] ! Multiplied by reaction path degeneracy 2 C7H13(273)=C3H6(18)+C4H7(52) 1.000e+13 0.000 0.000

742.

⇔

1,4_Linear_birad_scission

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+13.3	+13.3	+13.3	+13.3

Arrhenius(A=(2e+13,'s^-1'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [RJJ] Multiplied by reaction path degeneracy 4""")

H298 (kcal/mol) = -58.47
S298 (cal/mol*K) = 20.29
G298 (kcal/mol) = -64.52

! Template reaction: 1,4_Linear_birad_scission ! Flux pairs: C7H13(274), C4H7(52); C7H13(274), C3H6(18); ! Exact match found for rate rule [RJJ] ! Multiplied by reaction path degeneracy 4 C7H13(274)=C3H6(18)+C4H7(52) 2.000e+13 0.000 0.000

743.

⇔

1,4_Linear_birad_scission

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+13.3	+13.3	+13.3	+13.3

Arrhenius(A=(2e+13,'s^-1'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [RJJ] Multiplied by reaction path degeneracy 4""")

H298 (kcal/mol) = -59.68
S298 (cal/mol*K) = 24.39
G298 (kcal/mol) = -66.95

! Template reaction: 1,4_Linear_birad_scission ! Flux pairs: C7H13(275), C4H7(52); C7H13(275), C3H6(18); ! Exact match found for rate rule [RJJ] ! Multiplied by reaction path degeneracy 4 C7H13(275)=C3H6(18)+C4H7(52) 2.000e+13 0.000 0.000

744.

⇔

2+2_cycloaddition_Cd

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	-13.7	-4.1	-0.9	+0.7

Arrhenius(A=(2.768e+11,'cm^3/(mol*s)'), n=0, Ea=(182.924,'kJ/mol'), T0=(1,'K'), Tmin=(723,'K'), Tmax=(786,'K'), comment="""Estimated using template [db;doublebond] for rate rule [db_2H;mb_db_HNd_2H] Multiplied by reaction path degeneracy 4""")

H298 (kcal/mol) = -3.97
S298 (cal/mol*K) = -39.63
G298 (kcal/mol) = 7.84

! Template reaction: 2+2_cycloaddition_Cd ! Flux pairs: C4H7(52), C7H13(276); C3H6(18), C7H13(276); ! Estimated using template [db;doublebond] for rate rule [db_2H;mb_db_HNd_2H] ! Multiplied by reaction path degeneracy 4 C3H6(18)+C4H7(52)=C7H13(276) 2.768e+11 0.000 43.720

745.

⇔

2+2_cycloaddition_Cd

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	-13.7	-4.1	-0.9	+0.7

Arrhenius(A=(2.768e+11,'cm^3/(mol*s)'), n=0, Ea=(182.924,'kJ/mol'), T0=(1,'K'), Tmin=(723,'K'), Tmax=(786,'K'), comment="""Estimated using template [db;doublebond] for rate rule [db_2H;mb_db_2H_HNd] Multiplied by reaction path degeneracy 4""")

H298 (kcal/mol) = -3.97
S298 (cal/mol*K) = -39.63
G298 (kcal/mol) = 7.84

! Template reaction: 2+2_cycloaddition_Cd ! Flux pairs: C4H7(52), C7H13(277); C3H6(18), C7H13(277); ! Estimated using template [db;doublebond] for rate rule [db_2H;mb_db_2H_HNd] ! Multiplied by reaction path degeneracy 4 C3H6(18)+C4H7(52)=C7H13(277) 2.768e+11 0.000 43.720

746.

⇔

Disproportionation

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+6.5	+6.5	+6.5	+6.5

H298 (kcal/mol) = -68.30
S298 (cal/mol*K) = -11.45
G298 (kcal/mol) = -64.89

! Template reaction: Disproportionation ! Flux pairs: C3H5(40), C3H6(18); C4H8(145), C4H7(52); ! Exact match found for rate rule [C_rad/H2/Cd;C/H2/Nd_Csrad] ! Multiplied by reaction path degeneracy 2 C3H5(40)+C4H8(145)=C3H6(18)+C4H7(52) 2.900e+12 0.000 -0.130

747.

⇔

Disproportionation

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+6.4	+6.4	+6.4	+6.4

H298 (kcal/mol) = -91.30
S298 (cal/mol*K) = -14.59
G298 (kcal/mol) = -86.96

! Template reaction: Disproportionation ! Flux pairs: C3H5(32), C3H6(18); C4H8(145), C4H7(52); ! Exact match found for rate rule [Cd_pri_rad;C/H2/Nd_Csrad] ! Multiplied by reaction path degeneracy 2 C3H5(32)+C4H8(145)=C3H6(18)+C4H7(52) 2.420e+12 0.000 0.000

748.

⇔

H_Abstraction

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	-2.3	+2.0	+3.7	+4.8

Arrhenius(A=(0.0087,'cm^3/(mol*s)'), n=4.34, Ea=(56.9024,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Estimated using template [C/H3/Cd;C_rad/H2/Cd] for rate rule [C/H3/Cd\H_Cd\H\Cs;C_rad/H2/Cd\H_Cd\H2] Multiplied by reaction path degeneracy 6""")

H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 1.38
G298 (kcal/mol) = -0.41

! Template reaction: H_Abstraction ! Flux pairs: C4H8(43), C4H7(52); C3H5(40), C3H6(18); ! Estimated using template [C/H3/Cd;C_rad/H2/Cd] for rate rule [C/H3/Cd\H_Cd\H\Cs;C_rad/H2/Cd\H_Cd\H2] ! Multiplied by reaction path degeneracy 6 C4H8(43)+C3H5(40)=C3H6(18)+C4H7(52) 8.700e-03 4.340 13.600

749.

⇔

H_Abstraction

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+3.7	+4.9	+5.7	+6.2

H298 (kcal/mol) = -20.80
S298 (cal/mol*K) = -2.19
G298 (kcal/mol) = -20.15

! Template reaction: H_Abstraction ! Flux pairs: C4H8(43), C4H7(52); C3H5(39), C3H6(18); ! Estimated using template [C/H3/Cd;Cd_rad/NonDeC] for rate rule [C/H3/Cd\H_Cd\H\Cs;Cd_Cd\H2_rad/Cs] ! Multiplied by reaction path degeneracy 6 C4H8(43)+C3H5(39)=C3H6(18)+C4H7(52) 7.560e-03 4.340 -0.200

750.

⇔

H_Abstraction

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+3.8	+5.1	+5.9	+6.4

Arrhenius(A=(0.01332,'cm^3/(mol*s)'), n=4.34, Ea=(0.4184,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Estimated using template [C/H3/Cd;Cd_pri_rad] for rate rule [C/H3/Cd\H_Cd\H\Cs;Cd_Cd\H\Cs_pri_rad] Multiplied by reaction path degeneracy 6""")

H298 (kcal/mol) = -23.00
S298 (cal/mol*K) = -1.77
G298 (kcal/mol) = -22.47

! Template reaction: H_Abstraction ! Flux pairs: C4H8(43), C4H7(52); C3H5(32), C3H6(18); ! Estimated using template [C/H3/Cd;Cd_pri_rad] for rate rule [C/H3/Cd\H_Cd\H\Cs;Cd_Cd\H\Cs_pri_rad] ! Multiplied by reaction path degeneracy 6 C4H8(43)+C3H5(32)=C3H6(18)+C4H7(52) 1.332e-02 4.340 0.100

751.

⇔

R_Addition_MultipleBond

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	-1.3	+2.3	+3.7	+4.5

Arrhenius(A=(10600,'cm^3/(mol*s)'), n=2.41, Ea=(56.0656,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [Cds-CsH_Cds-HH;CsJ-CdHH]""")

H298 (kcal/mol) = -8.61
S298 (cal/mol*K) = -32.38
G298 (kcal/mol) = 1.04

! Template reaction: R_Addition_MultipleBond ! Flux pairs: C4H7(52), C7H13(278); C3H6(18), C7H13(278); ! Exact match found for rate rule [Cds-CsH_Cds-HH;CsJ-CdHH] C3H6(18)+C4H7(52)=C7H13(278) 1.060e+04 2.410 13.400

752.

⇔

R_Addition_MultipleBond

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	-1.1	+2.1	+3.3	+4.0

Arrhenius(A=(780,'cm^3/(mol*s)','*|/',2), n=2.53, Ea=(46.024,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""Cds-HH_Cds-Cs\H3/H;CsJ-CdHH from training reaction 5 Exact match found for rate rule [Cds-HH_Cds-Cs\H3/H;CsJ-CdHH]""")

H298 (kcal/mol) = -9.02
S298 (cal/mol*K) = -28.28
G298 (kcal/mol) = -0.59

! Template reaction: R_Addition_MultipleBond ! Flux pairs: C4H7(52), C7H13(279); C3H6(18), C7H13(279); ! Cds-HH_Cds-Cs\H3/H;CsJ-CdHH from training reaction 5 ! Exact match found for rate rule [Cds-HH_Cds-Cs\H3/H;CsJ-CdHH] C3H6(18)+C4H7(52)=C7H13(279) 7.800e+02 2.530 11.000

753.

⇔

1,4_Linear_birad_scission

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+13.0	+13.0	+13.0	+13.0

Arrhenius(A=(1e+13,'s^-1'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [RJJ] Multiplied by reaction path degeneracy 2""")

H298 (kcal/mol) = -58.47
S298 (cal/mol*K) = 20.59
G298 (kcal/mol) = -64.61

! Template reaction: 1,4_Linear_birad_scission ! Flux pairs: C7H13(280), C4H7(52); C7H13(280), C3H6(18); ! Exact match found for rate rule [RJJ] ! Multiplied by reaction path degeneracy 2 C7H13(280)=C3H6(18)+C4H7(52) 1.000e+13 0.000 0.000

754.

⇔

1,4_Linear_birad_scission

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+13.0	+13.0	+13.0	+13.0

Arrhenius(A=(1e+13,'s^-1'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [RJJ] Multiplied by reaction path degeneracy 2""")

H298 (kcal/mol) = -59.68
S298 (cal/mol*K) = 24.69
G298 (kcal/mol) = -67.04

! Template reaction: 1,4_Linear_birad_scission ! Flux pairs: C7H13(281), C4H7(52); C7H13(281), C3H6(18); ! Exact match found for rate rule [RJJ] ! Multiplied by reaction path degeneracy 2 C7H13(281)=C3H6(18)+C4H7(52) 1.000e+13 0.000 0.000

755.

⇔

2+2_cycloaddition_Cd

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	-14.0	-4.4	-1.2	+0.4

H298 (kcal/mol) = -3.56
S298 (cal/mol*K) = -43.04
G298 (kcal/mol) = 9.27

! Template reaction: 2+2_cycloaddition_Cd ! Flux pairs: C4H7(52), C7H13(282); C3H6(18), C7H13(282); ! Estimated using template [db;doublebond] for rate rule [db_2H_HNd;mb_db_HNd] ! Multiplied by reaction path degeneracy 2 C3H6(18)+C4H7(52)=C7H13(282) 1.384e+11 0.000 43.720

756.

⇔

2+2_cycloaddition_Cd

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	-14.0	-4.4	-1.2	+0.4

H298 (kcal/mol) = -3.56
S298 (cal/mol*K) = -43.04
G298 (kcal/mol) = 9.27

! Template reaction: 2+2_cycloaddition_Cd ! Flux pairs: C4H7(52), C7H13(283); C3H6(18), C7H13(283); ! Estimated using template [db;doublebond] for rate rule [db_2H_HNd;mb_db] ! Multiplied by reaction path degeneracy 2 C3H6(18)+C4H7(52)=C7H13(283) 1.384e+11 0.000 43.720

760.

⇔

1,4_Linear_birad_scission

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+13.0	+13.0	+13.0	+13.0

Arrhenius(A=(1e+13,'s^-1'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [RJJ] Multiplied by reaction path degeneracy 2""")

H298 (kcal/mol) = -43.27
S298 (cal/mol*K) = 24.60
G298 (kcal/mol) = -50.60

! Template reaction: 1,4_Linear_birad_scission ! Flux pairs: C6H12(284), C3H6(18); C6H12(284), C3H6(18); ! Exact match found for rate rule [RJJ] ! Multiplied by reaction path degeneracy 2 C6H12(284)=C3H6(18)+C3H6(18) 1.000e+13 0.000 0.000

761.

⇔

1,4_Linear_birad_scission

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+13.0	+13.0	+13.0	+13.0

Arrhenius(A=(1e+13,'s^-1'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [RJJ] Multiplied by reaction path degeneracy 2""")

H298 (kcal/mol) = -44.48
S298 (cal/mol*K) = 27.32
G298 (kcal/mol) = -52.62

! Template reaction: 1,4_Linear_birad_scission ! Flux pairs: C6H12(285), C3H6(18); C6H12(285), C3H6(18); ! Exact match found for rate rule [RJJ] ! Multiplied by reaction path degeneracy 2 C6H12(285)=C3H6(18)+C3H6(18) 1.000e+13 0.000 0.000

762.

⇔

1,4_Linear_birad_scission

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+13.0	+13.0	+13.0	+13.0

Arrhenius(A=(1e+13,'s^-1'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [RJJ] Multiplied by reaction path degeneracy 2""")

H298 (kcal/mol) = -45.69
S298 (cal/mol*K) = 32.79
G298 (kcal/mol) = -55.47

! Template reaction: 1,4_Linear_birad_scission ! Flux pairs: C6H12(286), C3H6(18); C6H12(286), C3H6(18); ! Exact match found for rate rule [RJJ] ! Multiplied by reaction path degeneracy 2 C6H12(286)=C3H6(18)+C3H6(18) 1.000e+13 0.000 0.000

763.

⇔

2+2_cycloaddition_Cd

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	-14.0	-4.4	-1.2	+0.4

H298 (kcal/mol) = -17.16
S298 (cal/mol*K) = -48.04
G298 (kcal/mol) = -2.84

! Template reaction: 2+2_cycloaddition_Cd ! Flux pairs: C3H6(18), C6H12(287); C3H6(18), C6H12(287); ! Estimated using template [db;doublebond] for rate rule [db_2H_HNd;mb_db_HNd_2H] ! Multiplied by reaction path degeneracy 2 C3H6(18)+C3H6(18)=C6H12(287) 1.384e+11 0.000 43.720

764.

⇔

2+2_cycloaddition_Cd

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	-14.0	-4.4	-1.2	+0.4

Arrhenius(A=(1.384e+11,'cm^3/(mol*s)'), n=0, Ea=(182.924,'kJ/mol'), T0=(1,'K'), Tmin=(723,'K'), Tmax=(786,'K'), comment="""Estimated using template [db;doublebond] for rate rule [db_2H_HNd;mb_db_2H_HNd] Multiplied by reaction path degeneracy 2""")

H298 (kcal/mol) = -17.16
S298 (cal/mol*K) = -48.04
G298 (kcal/mol) = -2.84

! Template reaction: 2+2_cycloaddition_Cd ! Flux pairs: C3H6(18), C6H12(288); C3H6(18), C6H12(288); ! Estimated using template [db;doublebond] for rate rule [db_2H_HNd;mb_db_2H_HNd] ! Multiplied by reaction path degeneracy 2 C3H6(18)+C3H6(18)=C6H12(288) 1.384e+11 0.000 43.720

765.

⇔

R_Recombination

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+7.3	+7.3	+7.3	+7.3

Arrhenius(A=(1.14178e+07,'m^3/(mol*s)'), n=0.0622222, Ea=(-1.02276,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [Y_rad;H_rad]""")

H298 (kcal/mol) = -101.10
S298 (cal/mol*K) = -32.21
G298 (kcal/mol) = -91.50

! Template reaction: R_Recombination ! Flux pairs: C3H6(20), C3H7(19); H(6), C3H7(19); ! Estimated using an average for rate rule [Y_rad;H_rad] C3H6(20)+H(6)=C3H7(19) 1.142e+13 0.062 -0.244

766.

⇔

H_Abstraction

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	-0.1	+2.8	+4.0	+4.8

Arrhenius(A=(0.00184,'cm^3/(mol*s)'), n=4.34, Ea=(29.288,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Estimated using template [C/H2/NonDeC;C_rad/H2/Cs] for rate rule [C/H2/Cs\H3/Cs\H3;C_rad/H2/Cs\H3] Multiplied by reaction path degeneracy 2""")

H298 (kcal/mol) = -2.65
S298 (cal/mol*K) = -0.28
G298 (kcal/mol) = -2.57

! Template reaction: H_Abstraction ! Flux pairs: C2H5(5), ethane(1); CCC(10), C3H7(19); ! Estimated using template [C/H2/NonDeC;C_rad/H2/Cs] for rate rule [C/H2/Cs\H3/Cs\H3;C_rad/H2/Cs\H3] ! Multiplied by reaction path degeneracy 2 CCC(10)+C2H5(5)=C3H7(19)+ethane(1) 1.840e-03 4.340 7.000

767.

⇔

H_Abstraction

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+0.3	+2.9	+4.1	+4.8

Arrhenius(A=(1.51,'cm^3/(mol*s)','*|/',10), n=3.46, Ea=(31.2545,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""Estimated using template [C/H2/NonDeC;CH2_triplet] for rate rule [C/H2/Cs\H3/Cs\H3;CH2_triplet] Multiplied by reaction path degeneracy 2""")

H298 (kcal/mol) = -12.32
S298 (cal/mol*K) = 4.24
G298 (kcal/mol) = -13.58

! Template reaction: H_Abstraction ! Flux pairs: CH2(7), CH3(4); CCC(10), C3H7(19); ! Estimated using template [C/H2/NonDeC;CH2_triplet] for rate rule [C/H2/Cs\H3/Cs\H3;CH2_triplet] ! Multiplied by reaction path degeneracy 2 CH2(7)+CCC(10)=C3H7(19)+CH3(4) 1.510e+00 3.460 7.470

768.

⇔

R_Recombination

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+7.3	+7.1	+7.0	+6.9

Arrhenius(A=(6.64e+14,'cm^3/(mol*s)'), n=-0.57, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(713,'K'), Tmax=(1800,'K'), comment="""Exact match found for rate rule [C_methyl;C_rad/H/NonDeC]""")

H298 (kcal/mol) = -88.41
S298 (cal/mol*K) = -44.95
G298 (kcal/mol) = -75.02

! Template reaction: R_Recombination ! Flux pairs: CH3(4), C4H10(289); C3H7(19), C4H10(289); ! Exact match found for rate rule [C_methyl;C_rad/H/NonDeC] C3H7(19)+CH3(4)=C4H10(289) 6.640e+14 -0.570 0.000

769.

⇔

Disproportionation

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+6.9	+6.7	+6.6	+6.5

H298 (kcal/mol) = -62.42
S298 (cal/mol*K) = -11.91
G298 (kcal/mol) = -58.87

! Template reaction: Disproportionation ! Flux pairs: C2H5(5), C2H4(8); C3H7(19), CCC(10); ! Exact match found for rate rule [C_rad/H/NonDeC;Cmethyl_Csrad] ! Multiplied by reaction path degeneracy 3 C3H7(19)+C2H5(5)=C2H4(8)+CCC(10) 6.330e+14 -0.700 0.000

770.

⇔

R_Recombination

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+7.1	+7.0	+6.9	+6.9

Arrhenius(A=(1.15e+14,'cm^3/(mol*s)','*|/',2), n=-0.35, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""Exact match found for rate rule [C_rad/H2/Cs;C_rad/H/NonDeC]""")

H298 (kcal/mol) = -86.24
S298 (cal/mol*K) = -46.85
G298 (kcal/mol) = -72.28

! Template reaction: R_Recombination ! Flux pairs: C2H5(5), C5H12(290); C3H7(19), C5H12(290); ! Exact match found for rate rule [C_rad/H2/Cs;C_rad/H/NonDeC] C3H7(19)+C2H5(5)=C5H12(290) 1.150e+14 -0.350 0.000

771.

⇔

H_Abstraction

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+0.4	+3.1	+4.4	+5.2

Arrhenius(A=(1.71059e-10,'m^3/(mol*s)'), n=4.725, Ea=(24.4555,'kJ/mol'), T0=(1,'K'), comment="""Estimated using average of templates [C/H2/NonDeC;C_methyl] + [C/H2/Cs\H3/Cs\H3;Cs_rad] for rate rule [C/H2/Cs\H3/Cs\H3;C_methyl] Multiplied by reaction path degeneracy 2""")

H298 (kcal/mol) = -6.36
S298 (cal/mol*K) = 2.61
G298 (kcal/mol) = -7.14

! Template reaction: H_Abstraction ! Flux pairs: CH3(4), C(3); CCC(10), C3H7(19); ! Estimated using average of templates [C/H2/NonDeC;C_methyl] + [C/H2/Cs\H3/Cs\H3;Cs_rad] for rate rule [C/H2/Cs\H3/Cs\H3;C_methyl] ! Multiplied by reaction path degeneracy 2 CCC(10)+CH3(4)=C3H7(19)+C(3) 1.711e-04 4.725 5.845

772.

⇔

R_Recombination

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+7.3	+7.3	+7.3	+7.3

Arrhenius(A=(2e+13,'cm^3/(mol*s)','*|/',3.16), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), comment="""Exact match found for rate rule [H_rad;C_rad/H/NonDeC]""")

H298 (kcal/mol) = -98.45
S298 (cal/mol*K) = -31.93
G298 (kcal/mol) = -88.94

! Template reaction: R_Recombination ! Flux pairs: H(6), CCC(10); C3H7(19), CCC(10); ! Exact match found for rate rule [H_rad;C_rad/H/NonDeC] C3H7(19)+H(6)=CCC(10) 2.000e+13 0.000 0.000

773.

⇔

Disproportionation

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+6.7	+6.6	+6.6	+6.6

H298 (kcal/mol) = -65.07
S298 (cal/mol*K) = -12.20
G298 (kcal/mol) = -61.44

! Template reaction: Disproportionation ! Flux pairs: C3H6(20), C3H7(19); C2H5(5), C2H4(8); ! Estimated using an average for rate rule [Y_rad;Cmethyl_Csrad] ! Multiplied by reaction path degeneracy 3 C3H6(20)+C2H5(5)=C2H4(8)+C3H7(19) 1.668e+13 -0.192 -0.001

774.

⇔

H_Abstraction

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+1.5	+4.4	+5.6	+6.3

Arrhenius(A=(1020,'cm^3/(mol*s)','*|/',10), n=3.1, Ea=(36.9029,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""Estimated using template [C/H2/NonDeC;Cd_pri_rad] for rate rule [C/H2/Cs\H3/Cs\H3;Cd_Cd\H2_pri_rad] Multiplied by reaction path degeneracy 2""")

H298 (kcal/mol) = -12.75
S298 (cal/mol*K) = 0.37
G298 (kcal/mol) = -12.86

! Template reaction: H_Abstraction ! Flux pairs: C2H3(13), C2H4(8); CCC(10), C3H7(19); ! Estimated using template [C/H2/NonDeC;Cd_pri_rad] for rate rule [C/H2/Cs\H3/Cs\H3;Cd_Cd\H2_pri_rad] ! Multiplied by reaction path degeneracy 2 C2H3(13)+CCC(10)=C2H4(8)+C3H7(19) 1.020e+03 3.100 8.820

775.

⇔

R_Addition_MultipleBond

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+2.3	+3.9	+4.6	+5.1

Arrhenius(A=(3400,'cm^3/(mol*s)'), n=2.41, Ea=(16.1921,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [Cds-HH_Cds-HH;CsJ-CsCsH] Multiplied by reaction path degeneracy 2""")

H298 (kcal/mol) = -21.17
S298 (cal/mol*K) = -36.03
G298 (kcal/mol) = -10.43

! Template reaction: R_Addition_MultipleBond ! Flux pairs: C2H4(8), C5H11(291); C3H7(19), C5H11(291); ! Exact match found for rate rule [Cds-HH_Cds-HH;CsJ-CsCsH] ! Multiplied by reaction path degeneracy 2 C2H4(8)+C3H7(19)=C5H11(291) 3.400e+03 2.410 3.870

776.

⇔

H_Abstraction

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+1.7	+4.2	+5.4	+6.1

Arrhenius(A=(1.11145e-09,'m^3/(mol*s)'), n=4.725, Ea=(19.8531,'kJ/mol'), T0=(1,'K'), comment="""Estimated using average of templates [C/H2/NonDeC;H_rad] + [C/H2/Cs\H3/Cs\H3;Y_rad] for rate rule [C/H2/Cs\H3/Cs\H3;H_rad] Multiplied by reaction path degeneracy 2""")

H298 (kcal/mol) = -5.76
S298 (cal/mol*K) = 8.32
G298 (kcal/mol) = -8.24

! Template reaction: H_Abstraction ! Flux pairs: H(6), H2(12); CCC(10), C3H7(19); ! Estimated using average of templates [C/H2/NonDeC;H_rad] + [C/H2/Cs\H3/Cs\H3;Y_rad] for rate rule [C/H2/Cs\H3/Cs\H3;H_rad] ! Multiplied by reaction path degeneracy 2 CCC(10)+H(6)=C3H7(19)+H2(12) 1.111e-03 4.725 4.745

777.

⇔

Disproportionation

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+7.3	+7.2	+7.2	+7.1

Arrhenius(A=(1.84e+14,'cm^3/(mol*s)','*|/',1.1), n=-0.35, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""Exact match found for rate rule [C_rad/H2/Cs;Cmethyl_Csrad] Multiplied by reaction path degeneracy 8""")

H298 (kcal/mol) = -65.36
S298 (cal/mol*K) = -9.99
G298 (kcal/mol) = -62.39

! Template reaction: Disproportionation ! Flux pairs: C3H7(14), CCC(10); C3H7(19), C3H6(18); ! Exact match found for rate rule [C_rad/H2/Cs;Cmethyl_Csrad] ! Multiplied by reaction path degeneracy 8 C3H7(19)+C3H7(14)=C3H6(18)+CCC(10) 1.840e+14 -0.350 0.000

778.

⇔

H_Abstraction

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+0.2	+3.1	+4.3	+5.1

Arrhenius(A=(0.00368,'cm^3/(mol*s)'), n=4.34, Ea=(29.288,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Estimated using template [C/H2/NonDeC;C_rad/H2/Cs] for rate rule [C/H2/Cs\H3/Cs\H3;C_rad/H2/Cs] Multiplied by reaction path degeneracy 4""")

H298 (kcal/mol) = -2.65
S298 (cal/mol*K) = 2.47
G298 (kcal/mol) = -3.39

! Template reaction: H_Abstraction ! Flux pairs: C3H6(21), C3H7(14); CCC(10), C3H7(19); ! Estimated using template [C/H2/NonDeC;C_rad/H2/Cs] for rate rule [C/H2/Cs\H3/Cs\H3;C_rad/H2/Cs] ! Multiplied by reaction path degeneracy 4 CCC(10)+C3H6(21)=C3H7(19)+C3H7(14) 3.680e-03 4.340 7.000

779.

⇔

R_Recombination

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+7.1	+7.0	+6.9	+6.9

Arrhenius(A=(1.15e+14,'cm^3/(mol*s)','*|/',2), n=-0.35, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""Exact match found for rate rule [C_rad/H2/Cs;C_rad/H/NonDeC]""")

H298 (kcal/mol) = -86.24
S298 (cal/mol*K) = -46.85
G298 (kcal/mol) = -72.28

! Template reaction: R_Recombination ! Flux pairs: C3H7(14), C6H14(292); C3H7(19), C6H14(292); ! Exact match found for rate rule [C_rad/H2/Cs;C_rad/H/NonDeC] C3H7(19)+C3H7(14)=C6H14(292) 1.150e+14 -0.350 0.000

780.

⇔

Disproportionation

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+5.9	+6.2	+6.5	+6.7

H298 (kcal/mol) = -64.10
S298 (cal/mol*K) = -13.10
G298 (kcal/mol) = -60.20

! Template reaction: Disproportionation ! Flux pairs: C2H3(13), C#C(25); C3H7(19), CCC(10); ! Estimated using template [Cs_rad;CH_d_Rrad] for rate rule [C_rad/H/NonDeC;Cd_Cdrad] ! Multiplied by reaction path degeneracy 2 C2H3(13)+C3H7(19)=CCC(10)+C#C(25) 2.277e+06 1.870 -1.110

781.

⇔

H_Abstraction

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	-0.1	+2.6	+4.0	+4.8

Arrhenius(A=(3.644e-06,'cm^3/(mol*s)'), n=5.11, Ea=(23.807,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), comment="""Estimated using an average for rate rule [C/H2/Cs\H3/Cs\H3;Y_rad] Multiplied by reaction path degeneracy 4""")

H298 (kcal/mol) = -12.75
S298 (cal/mol*K) = 4.50
G298 (kcal/mol) = -14.09

! Template reaction: H_Abstraction ! Flux pairs: C2H2(26), C2H3(13); CCC(10), C3H7(19); ! Estimated using an average for rate rule [C/H2/Cs\H3/Cs\H3;Y_rad] ! Multiplied by reaction path degeneracy 4 CCC(10)+C2H2(26)=C2H3(13)+C3H7(19) 3.644e-06 5.110 5.690

782.

⇔

R_Recombination

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+7.4	+7.4	+7.4	+7.3

Arrhenius(A=(5.77511e+07,'m^3/(mol*s)'), n=-0.12875, Ea=(-0.00849875,'kJ/mol'), T0=(1,'K'), comment="""Estimated using average of templates [Y_rad;C_rad/H/NonDeC] + [Cd_pri_rad;Cs_rad] for rate rule [Cd_pri_rad;C_rad/H/NonDeC]""")

H298 (kcal/mol) = -99.66
S298 (cal/mol*K) = -45.27
G298 (kcal/mol) = -86.17

! Template reaction: R_Recombination ! Flux pairs: C2H3(13), C5H10(148); C3H7(19), C5H10(148); ! Estimated using average of templates [Y_rad;C_rad/H/NonDeC] + [Cd_pri_rad;Cs_rad] for rate rule [Cd_pri_rad;C_rad/H/NonDeC] C2H3(13)+C3H7(19)=C5H10(148) 5.775e+13 -0.129 -0.002

783.

⇔

Disproportionation

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+5.5	+5.8	+6.0	+6.1

H298 (kcal/mol) = -66.75
S298 (cal/mol*K) = -13.38
G298 (kcal/mol) = -62.77

! Template reaction: Disproportionation ! Flux pairs: C3H6(20), C3H7(19); C2H3(13), C#C(25); ! Estimated using average of templates [Y_rad_birad_trirad_quadrad;Cd_Cdrad] + [Y_rad;CH_d_Rrad] for rate rule [Y_rad;Cd_Cdrad] ! Multiplied by reaction path degeneracy 2 C2H3(13)+C3H6(20)=C3H7(19)+C#C(25) 1.295e+11 0.321 1.090

784.

⇔

H_Abstraction

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+6.1	+6.1	+6.1	+6.1

Arrhenius(A=(1.21e+12,'cm^3/(mol*s)','*|/',3), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""Estimated using template [C/H2/NonDeC;Ct_rad] for rate rule [C/H2/Cs\H3/Cs\H3;Ct_rad/Ct] Multiplied by reaction path degeneracy 2""")

H298 (kcal/mol) = -34.25
S298 (cal/mol*K) = 1.02
G298 (kcal/mol) = -34.55

! Template reaction: H_Abstraction ! Flux pairs: C2H(31), C#C(25); CCC(10), C3H7(19); ! Estimated using template [C/H2/NonDeC;Ct_rad] for rate rule [C/H2/Cs\H3/Cs\H3;Ct_rad/Ct] ! Multiplied by reaction path degeneracy 2 C2H(31)+CCC(10)=C3H7(19)+C#C(25) 1.210e+12 0.000 0.000

785.

⇔

R_Addition_MultipleBond

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+2.4	+4.2	+5.0	+5.4

Arrhenius(A=(10900,'cm^3/(mol*s)'), n=2.41, Ea=(20.9618,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [Ct-H_Ct-H;CsJ-CsCsH] Multiplied by reaction path degeneracy 2""")

H298 (kcal/mol) = -22.81
S298 (cal/mol*K) = -35.30
G298 (kcal/mol) = -12.29

! Template reaction: R_Addition_MultipleBond ! Flux pairs: C#C(25), C5H9(293); C3H7(19), C5H9(293); ! Exact match found for rate rule [Ct-H_Ct-H;CsJ-CsCsH] ! Multiplied by reaction path degeneracy 2 C3H7(19)+C#C(25)=C5H9(293) 1.090e+04 2.410 5.010

786.

⇔

Disproportionation

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+5.6	+5.9	+6.2	+6.4

Arrhenius(A=(1.13842,'m^3/(mol*s)'), n=1.87, Ea=(-4.64424,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [Cs_rad;CH_d_Rrad] for rate rule [C_rad/H/NonDeC;Cd_Cdrad]""")

H298 (kcal/mol) = -65.81
S298 (cal/mol*K) = -10.43
G298 (kcal/mol) = -62.71

! Template reaction: Disproportionation ! Flux pairs: C3H5(32), C#CC(38); C3H7(19), CCC(10); ! Estimated using template [Cs_rad;CH_d_Rrad] for rate rule [C_rad/H/NonDeC;Cd_Cdrad] C3H5(32)+C3H7(19)=C#CC(38)+CCC(10) 1.138e+06 1.870 -1.110

787.

⇔

H_Abstraction

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	-0.1	+2.5	+3.8	+4.5

Arrhenius(A=(1.13253e-09,'m^3/(mol*s)'), n=4.29, Ea=(26.3592,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [C/H3/OneDe;C_rad/H/NonDeC] for rate rule [C/H3/OneDe;C_rad/H/Cs\H3/Cs\H3] Multiplied by reaction path degeneracy 3""")

H298 (kcal/mol) = -16.85
S298 (cal/mol*K) = -3.72
G298 (kcal/mol) = -15.74

! Template reaction: H_Abstraction ! Flux pairs: C3H5(32), C3H4(41); C3H7(19), CCC(10); ! Estimated using template [C/H3/OneDe;C_rad/H/NonDeC] for rate rule [C/H3/OneDe;C_rad/H/Cs\H3/Cs\H3] ! Multiplied by reaction path degeneracy 3 C3H5(32)+C3H7(19)=C3H4(41)+CCC(10) 1.133e-03 4.290 6.300

788.

⇔

H_Abstraction

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	-0.4	+2.3	+3.7	+4.5

Arrhenius(A=(1.822e-06,'cm^3/(mol*s)'), n=5.11, Ea=(23.807,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), comment="""Estimated using an average for rate rule [C/H2/Cs\H3/Cs\H3;Y_rad] Multiplied by reaction path degeneracy 2""")

H298 (kcal/mol) = -10.55
S298 (cal/mol*K) = 2.70
G298 (kcal/mol) = -11.35

! Template reaction: H_Abstraction ! Flux pairs: C3H4(42), C3H5(32); CCC(10), C3H7(19); ! Estimated using an average for rate rule [C/H2/Cs\H3/Cs\H3;Y_rad] ! Multiplied by reaction path degeneracy 2 C3H4(42)+CCC(10)=C3H5(32)+C3H7(19) 1.822e-06 5.110 5.690

789.

⇔

R_Recombination

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+7.4	+7.4	+7.4	+7.3

H298 (kcal/mol) = -99.66
S298 (cal/mol*K) = -45.27
G298 (kcal/mol) = -86.17

! Template reaction: R_Recombination ! Flux pairs: C3H5(32), C6H12(294); C3H7(19), C6H12(294); ! Estimated using average of templates [Y_rad;C_rad/H/NonDeC] + [Cd_pri_rad;Cs_rad] for rate rule [Cd_pri_rad;C_rad/H/NonDeC] C3H5(32)+C3H7(19)=C6H12(294) 5.775e+13 -0.129 -0.002

790.

⇔

Disproportionation

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+7.2	+7.1	+7.0	+7.0

H298 (kcal/mol) = -65.36
S298 (cal/mol*K) = -8.62
G298 (kcal/mol) = -62.80

! Template reaction: Disproportionation ! Flux pairs: C4H7(28), C4H8(27); C3H7(19), C3H6(18); ! Exact match found for rate rule [C_rad/H2/Cs;Cmethyl_Csrad] ! Multiplied by reaction path degeneracy 6 C3H7(19)+C4H7(28)=C3H6(18)+C4H8(27) 1.380e+14 -0.350 0.000

791.

⇔

Disproportionation

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+7.1	+7.0	+6.9	+6.9

H298 (kcal/mol) = -69.15
S298 (cal/mol*K) = -14.93
G298 (kcal/mol) = -64.70

! Template reaction: Disproportionation ! Flux pairs: C4H7(28), C4H6(30); C3H7(19), CCC(10); ! Estimated using template [C_rad/H/NonDeC;Cpri_Rrad] for rate rule [C_rad/H/NonDeC;C/H2/De_Csrad] ! Multiplied by reaction path degeneracy 2 C3H7(19)+C4H7(28)=C4H6(30)+CCC(10) 1.026e+14 -0.350 0.000

792.

⇔

Disproportionation

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+6.8	+6.9	+7.0	+7.1

H298 (kcal/mol) = -67.84
S298 (cal/mol*K) = -8.52
G298 (kcal/mol) = -65.31

! Template reaction: Disproportionation ! Flux pairs: C3H6(20), C3H7(19); C4H8(16), C4H7(28); ! Estimated using an average for rate rule [Y_rad;C/H2/Nd_Csrad] ! Multiplied by reaction path degeneracy 4 C3H6(20)+C4H8(16)=C3H7(19)+C4H7(28) 4.727e+11 0.419 0.065

793.

⇔

Disproportionation

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+6.7	+6.6	+6.6	+6.6

H298 (kcal/mol) = -65.19
S298 (cal/mol*K) = -11.61
G298 (kcal/mol) = -61.73

! Template reaction: Disproportionation ! Flux pairs: C3H6(20), C3H7(19); C4H8(57), C4H7(28); ! Estimated using an average for rate rule [Y_rad;Cmethyl_Csrad] ! Multiplied by reaction path degeneracy 3 C3H6(20)+C4H8(57)=C3H7(19)+C4H7(28) 1.668e+13 -0.192 -0.001

794.

⇔

H_Abstraction

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+2.8	+4.5	+5.4	+6.0

Arrhenius(A=(0.00796,'cm^3/(mol*s)'), n=4.34, Ea=(7.9496,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Estimated using template [C/H2/NonDeC;Cd_rad/NonDeC] for rate rule [C/H2/Cs\H3/Cs\H3;Cd_Cd\H2_rad/Cs] Multiplied by reaction path degeneracy 2""")

H298 (kcal/mol) = -10.55
S298 (cal/mol*K) = 2.70
G298 (kcal/mol) = -11.35

! Template reaction: H_Abstraction ! Flux pairs: C4H6(55), C4H7(28); CCC(10), C3H7(19); ! Estimated using template [C/H2/NonDeC;Cd_rad/NonDeC] for rate rule [C/H2/Cs\H3/Cs\H3;Cd_Cd\H2_rad/Cs] ! Multiplied by reaction path degeneracy 2 CCC(10)+C4H6(55)=C3H7(19)+C4H7(28) 7.960e-03 4.340 1.900

795.

⇔

H_Abstraction

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+1.5	+4.4	+5.6	+6.3

Arrhenius(A=(1020,'cm^3/(mol*s)','*|/',10), n=3.1, Ea=(36.9029,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""Estimated using template [C/H2/NonDeC;Cd_pri_rad] for rate rule [C/H2/Cs\H3/Cs\H3;Cd_Cd\H\Cs_pri_rad] Multiplied by reaction path degeneracy 2""")

H298 (kcal/mol) = -12.75
S298 (cal/mol*K) = 3.12
G298 (kcal/mol) = -13.68

! Template reaction: H_Abstraction ! Flux pairs: C4H6(34), C4H7(28); CCC(10), C3H7(19); ! Estimated using template [C/H2/NonDeC;Cd_pri_rad] for rate rule [C/H2/Cs\H3/Cs\H3;Cd_Cd\H\Cs_pri_rad] ! Multiplied by reaction path degeneracy 2 C4H6(34)+CCC(10)=C3H7(19)+C4H7(28) 1.020e+03 3.100 8.820

796.

⇔

R_Addition_MultipleBond

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+1.1	+3.0	+3.8	+4.3

Arrhenius(A=(818,'cm^3/(mol*s)'), n=2.41, Ea=(22.3844,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [Cds-CsH_Cds-HH;CsJ-CsCsH]""")

H298 (kcal/mol) = -19.04
S298 (cal/mol*K) = -40.71
G298 (kcal/mol) = -6.91

! Template reaction: R_Addition_MultipleBond ! Flux pairs: C4H7(28), C7H14(295); C3H7(19), C7H14(295); ! Exact match found for rate rule [Cds-CsH_Cds-HH;CsJ-CsCsH] C3H7(19)+C4H7(28)=C7H14(295) 8.180e+02 2.410 5.350

797.

⇔

R_Addition_MultipleBond

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+2.2	+3.7	+4.4	+4.8

Arrhenius(A=(1710,'cm^3/(mol*s)'), n=2.41, Ea=(14.8532,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [Cds-HH_Cds-CsH;CsJ-CsCsH]""")

H298 (kcal/mol) = -21.05
S298 (cal/mol*K) = -36.84
G298 (kcal/mol) = -10.07

! Template reaction: R_Addition_MultipleBond ! Flux pairs: C4H7(28), C7H14(296); C3H7(19), C7H14(296); ! Exact match found for rate rule [Cds-HH_Cds-CsH;CsJ-CsCsH] C3H7(19)+C4H7(28)=C7H14(296) 1.710e+03 2.410 3.550

798.

⇔

R_Recombination

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+7.1	+7.0	+6.9	+6.9

Arrhenius(A=(1.15e+14,'cm^3/(mol*s)','*|/',2), n=-0.35, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""Exact match found for rate rule [C_rad/H2/Cs;C_rad/H/NonDeC]""")

H298 (kcal/mol) = -86.24
S298 (cal/mol*K) = -46.85
G298 (kcal/mol) = -72.28

! Template reaction: R_Recombination ! Flux pairs: C4H7(28), C7H14(297); C3H7(19), C7H14(297); ! Exact match found for rate rule [C_rad/H2/Cs;C_rad/H/NonDeC] C3H7(19)+C4H7(28)=C7H14(297) 1.150e+14 -0.350 0.000

799.

⇔

Disproportionation

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+7.2	+7.1	+7.0	+7.0

H298 (kcal/mol) = -65.36
S298 (cal/mol*K) = -8.92
G298 (kcal/mol) = -62.71

! Template reaction: Disproportionation ! Flux pairs: C4H7(50), CC1CC1(93); C3H7(19), C3H6(18); ! Exact match found for rate rule [C_rad/H2/Cs;Cmethyl_Csrad] ! Multiplied by reaction path degeneracy 6 C3H7(19)+C4H7(50)=C3H6(18)+CC1CC1(93) 1.380e+14 -0.350 0.000

800.

⇔

Disproportionation

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+6.5	+6.4	+6.3	+6.3

Arrhenius(A=(2.56e+13,'cm^3/(mol*s)','*|/',2), n=-0.35, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""Exact match found for rate rule [C_rad/H/NonDeC;C/H/NdNd_Csrad]""")

H298 (kcal/mol) = -52.91
S298 (cal/mol*K) = -10.65
G298 (kcal/mol) = -49.74

! Template reaction: Disproportionation ! Flux pairs: C4H7(50), C4H6(87); C3H7(19), CCC(10); ! Exact match found for rate rule [C_rad/H/NonDeC;C/H/NdNd_Csrad] C3H7(19)+C4H7(50)=CCC(10)+C4H6(87) 2.560e+13 -0.350 0.000

801.

⇔

H_Abstraction

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	-0.3	+2.6	+3.9	+4.7

Arrhenius(A=(0.00173,'cm^3/(mol*s)'), n=4.34, Ea=(31.38,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Estimated using template [C/H2/NonDeC;C_rad/H/NonDeC] for rate rule [C/H2/Cs\H3/Cs\H3;C_rad/H/NonDeC] Multiplied by reaction path degeneracy 2""")

H298 (kcal/mol) = -7.55
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = -7.55

! Template reaction: H_Abstraction ! Flux pairs: C4H6(91), C4H7(50); CCC(10), C3H7(19); ! Estimated using template [C/H2/NonDeC;C_rad/H/NonDeC] for rate rule [C/H2/Cs\H3/Cs\H3;C_rad/H/NonDeC] ! Multiplied by reaction path degeneracy 2 CCC(10)+C4H6(91)=C3H7(19)+C4H7(50) 1.730e-03 4.340 7.500

802.

⇔

R_Recombination

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+7.1	+7.0	+6.9	+6.9

Arrhenius(A=(1.15e+14,'cm^3/(mol*s)','*|/',2), n=-0.35, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""Exact match found for rate rule [C_rad/H2/Cs;C_rad/H/NonDeC]""")

H298 (kcal/mol) = -87.04
S298 (cal/mol*K) = -47.15
G298 (kcal/mol) = -72.99

! Template reaction: R_Recombination ! Flux pairs: C4H7(50), C7H14(298); C3H7(19), C7H14(298); ! Exact match found for rate rule [C_rad/H2/Cs;C_rad/H/NonDeC] C3H7(19)+C4H7(50)=C7H14(298) 1.150e+14 -0.350 0.000

803.

⇔

Disproportionation

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+4.3	+4.3	+4.3	+4.3

H298 (kcal/mol) = -71.80
S298 (cal/mol*K) = -15.21
G298 (kcal/mol) = -67.27

! Template reaction: Disproportionation ! Flux pairs: C3H6(20), C3H7(19); C4H7(28), C4H6(30); ! Estimated using template [Y_rad_birad_trirad_quadrad;C/H2/De_Csrad] for rate rule [Y_rad;C/H2/De_Csrad] ! Multiplied by reaction path degeneracy 2 C3H6(20)+C4H7(28)=C4H6(30)+C3H7(19) 2.000e+10 0.000 0.000

804.

⇔

Disproportionation

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+5.2	+5.2	+5.2	+5.2

H298 (kcal/mol) = -55.79
S298 (cal/mol*K) = -8.83
G298 (kcal/mol) = -53.16

! Template reaction: Disproportionation ! Flux pairs: C3H6(20), C3H7(19); C4H7(52), C4H6(30); ! Estimated using an average for rate rule [Y_rad;Cmethyl_Csrad/H/Cd] ! Multiplied by reaction path degeneracy 3 C3H6(20)+C4H7(52)=C4H6(30)+C3H7(19) 1.500e+11 0.000 0.000

805.

⇔

H_Abstraction

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	-0.3	+3.0	+4.4	+5.2

Arrhenius(A=(0.008,'cm^3/(mol*s)'), n=4.34, Ea=(37.656,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Estimated using template [C/H2/NonDeC;Cd_rad/Cd] for rate rule [C/H2/Cs\H3/Cs\H3;Cd_rad/Cd] Multiplied by reaction path degeneracy 2""")

H298 (kcal/mol) = -1.35
S298 (cal/mol*K) = 2.42
G298 (kcal/mol) = -2.07

! Template reaction: H_Abstraction ! Flux pairs: C4H5(106), C4H6(30); CCC(10), C3H7(19); ! Estimated using template [C/H2/NonDeC;Cd_rad/Cd] for rate rule [C/H2/Cs\H3/Cs\H3;Cd_rad/Cd] ! Multiplied by reaction path degeneracy 2 CCC(10)+C4H5(106)=C4H6(30)+C3H7(19) 8.000e-03 4.340 9.000

806.

⇔

H_Abstraction

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+1.5	+4.4	+5.6	+6.3

Arrhenius(A=(1020,'cm^3/(mol*s)','*|/',10), n=3.1, Ea=(36.9029,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""Estimated using template [C/H2/NonDeC;Cd_pri_rad] for rate rule [C/H2/Cs\H3/Cs\H3;Cd_pri_rad] Multiplied by reaction path degeneracy 2""")

H298 (kcal/mol) = -12.75
S298 (cal/mol*K) = 1.74
G298 (kcal/mol) = -13.27

! Template reaction: H_Abstraction ! Flux pairs: C4H5(36), C4H6(30); CCC(10), C3H7(19); ! Estimated using template [C/H2/NonDeC;Cd_pri_rad] for rate rule [C/H2/Cs\H3/Cs\H3;Cd_pri_rad] ! Multiplied by reaction path degeneracy 2 C4H5(36)+CCC(10)=C4H6(30)+C3H7(19) 1.020e+03 3.100 8.820

807.

⇔

R_Addition_MultipleBond

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+1.5	+3.4	+4.2	+4.7

Arrhenius(A=(2160,'cm^3/(mol*s)'), n=2.41, Ea=(22.1752,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [Cds-CdH_Cds-HH;CsJ-CsCsH] Multiplied by reaction path degeneracy 2""")

H298 (kcal/mol) = -16.43
S298 (cal/mol*K) = -35.39
G298 (kcal/mol) = -5.88

! Template reaction: R_Addition_MultipleBond ! Flux pairs: C4H6(30), C7H13(299); C3H7(19), C7H13(299); ! Exact match found for rate rule [Cds-CdH_Cds-HH;CsJ-CsCsH] ! Multiplied by reaction path degeneracy 2 C4H6(30)+C3H7(19)=C7H13(299) 2.160e+03 2.410 5.300

808.

⇔

R_Addition_MultipleBond

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+3.8	+4.6	+5.1	+5.5

Arrhenius(A=(3840,'cm^3/(mol*s)'), n=2.41, Ea=(3.17984,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [Cds-HH_Cds-CdH;CsJ-CsCsH] Multiplied by reaction path degeneracy 2""")

H298 (kcal/mol) = -31.08
S298 (cal/mol*K) = -39.01
G298 (kcal/mol) = -19.45

! Template reaction: R_Addition_MultipleBond ! Flux pairs: C4H6(30), C7H13(300); C3H7(19), C7H13(300); ! Exact match found for rate rule [Cds-HH_Cds-CdH;CsJ-CsCsH] ! Multiplied by reaction path degeneracy 2 C4H6(30)+C3H7(19)=C7H13(300) 3.840e+03 2.410 0.760

809.

⇔

Disproportionation

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+6.5	+6.4	+6.3	+6.3

Arrhenius(A=(4.71105e+06,'m^3/(mol*s)'), n=-0.116667, Ea=(-1.1506,'kJ/mol'), T0=(1,'K'), comment="""Estimated using average of templates [C_sec_rad;Cmethyl_Csrad] + [C_rad/H/OneDeC;XH_s_Rrad] for rate rule [C_rad/H/OneDeC;Cmethyl_Csrad] Multiplied by reaction path degeneracy 6""")

H298 (kcal/mol) = -49.35
S298 (cal/mol*K) = -2.23
G298 (kcal/mol) = -48.69

! Template reaction: Disproportionation ! Flux pairs: C4H7(52), C4H8(27); C3H7(19), C3H6(18); ! Estimated using average of templates [C_sec_rad;Cmethyl_Csrad] + [C_rad/H/OneDeC;XH_s_Rrad] for rate rule [C_rad/H/OneDeC;Cmethyl_Csrad] ! Multiplied by reaction path degeneracy 6 C3H7(19)+C4H7(52)=C3H6(18)+C4H8(27) 4.711e+12 -0.117 -0.275

810.

⇔

Disproportionation

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+6.0	+5.9	+5.9	+5.8

H298 (kcal/mol) = -53.14
S298 (cal/mol*K) = -8.55
G298 (kcal/mol) = -50.60

! Template reaction: Disproportionation ! Flux pairs: C4H7(52), C4H6(30); C3H7(19), CCC(10); ! Estimated using average of templates [C_sec_rad;Cmethyl_Csrad/H/Cd] + [C_rad/H/NonDeC;Cmethyl_Csrad] for rate rule [C_rad/H/NonDeC;Cmethyl_Csrad/H/Cd] ! Multiplied by reaction path degeneracy 3 C3H7(19)+C4H7(52)=C4H6(30)+CCC(10) 9.744e+12 -0.350 0.000

811.

⇔

Disproportionation

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+4.0	+5.3	+5.8	+6.0

Arrhenius(A=(4.58e+12,'cm^3/(mol*s)','*|/',3), n=0, Ea=(25.104,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""Exact match found for rate rule [C_rad/H/NonDeC;Cdpri_Csrad]""")

H298 (kcal/mol) = -40.37
S298 (cal/mol*K) = -5.34
G298 (kcal/mol) = -38.78

! Template reaction: Disproportionation ! Flux pairs: C4H7(52), C4H6(140); C3H7(19), CCC(10); ! Exact match found for rate rule [C_rad/H/NonDeC;Cdpri_Csrad] C3H7(19)+C4H7(52)=CCC(10)+C4H6(140) 4.580e+12 0.000 6.000

812.

⇔

Disproportionation

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+6.8	+7.1	+7.2	+7.3

Arrhenius(A=(215079,'m^3/(mol*s)'), n=0.607794, Ea=(1.90603,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [Y_rad;XH_s_Rrad] Multiplied by reaction path degeneracy 4""")

H298 (kcal/mol) = -81.20
S298 (cal/mol*K) = -17.99
G298 (kcal/mol) = -75.84

! Template reaction: Disproportionation ! Flux pairs: C3H6(20), C3H7(19); C4H8(57), C4H7(52); ! Estimated using an average for rate rule [Y_rad;XH_s_Rrad] ! Multiplied by reaction path degeneracy 4 C3H6(20)+C4H8(57)=C3H7(19)+C4H7(52) 2.151e+11 0.608 0.456

813.

⇔

Disproportionation

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+7.0	+6.9	+6.9	+6.9

H298 (kcal/mol) = -78.55
S298 (cal/mol*K) = -18.33
G298 (kcal/mol) = -73.09

! Template reaction: Disproportionation ! Flux pairs: C3H6(20), C3H7(19); C4H8(144), C4H7(52); ! Estimated using an average for rate rule [Y_rad;Cmethyl_Csrad] ! Multiplied by reaction path degeneracy 6 C3H6(20)+C4H8(144)=C3H7(19)+C4H7(52) 3.336e+13 -0.192 -0.001

814.

⇔

H_Abstraction

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+1.5	+4.4	+5.6	+6.3

Arrhenius(A=(1020,'cm^3/(mol*s)','*|/',10), n=3.1, Ea=(36.9029,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""Estimated using template [C/H2/NonDeC;Cd_pri_rad] for rate rule [C/H2/Cs\H3/Cs\H3;Cd_pri_rad] Multiplied by reaction path degeneracy 2""")

H298 (kcal/mol) = -6.15
S298 (cal/mol*K) = 0.57
G298 (kcal/mol) = -6.32

! Template reaction: H_Abstraction ! Flux pairs: C4H6(105), C4H7(52); CCC(10), C3H7(19); ! Estimated using template [C/H2/NonDeC;Cd_pri_rad] for rate rule [C/H2/Cs\H3/Cs\H3;Cd_pri_rad] ! Multiplied by reaction path degeneracy 2 CCC(10)+C4H6(105)=C3H7(19)+C4H7(52) 1.020e+03 3.100 8.820

815.

⇔

R_Addition_MultipleBond

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+1.8	+3.4	+4.1	+4.6

Arrhenius(A=(0.00116219,'m^3/(mol*s)'), n=2.41, Ea=(16.8889,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [Cds_Cds;CsJ-CsCsH]""")

H298 (kcal/mol) = -5.68
S298 (cal/mol*K) = -33.30
G298 (kcal/mol) = 4.24

! Template reaction: R_Addition_MultipleBond ! Flux pairs: C4H7(52), C7H14(301); C3H7(19), C7H14(301); ! Estimated using an average for rate rule [Cds_Cds;CsJ-CsCsH] C3H7(19)+C4H7(52)=C7H14(301) 1.162e+03 2.410 4.037

816.

⇔

R_Addition_MultipleBond

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+2.2	+3.7	+4.4	+4.8

Arrhenius(A=(0.00462615,'m^3/(mol*s)'), n=2.29083, Ea=(15.6905,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [Cd_R;CsJ-CsCsH]""")

H298 (kcal/mol) = -7.69
S298 (cal/mol*K) = -28.75
G298 (kcal/mol) = 0.88

! Template reaction: R_Addition_MultipleBond ! Flux pairs: C4H7(52), C7H14(302); C3H7(19), C7H14(302); ! Estimated using an average for rate rule [Cd_R;CsJ-CsCsH] C3H7(19)+C4H7(52)=C7H14(302) 4.626e+03 2.291 3.750

817.

⇔

R_Recombination

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+6.6	+6.4	+6.3	+6.2

Arrhenius(A=(3.25e+14,'cm^3/(mol*s)','*|/',2), n=-0.7, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""Estimated using template [C_sec_rad;C_rad/H/NonDeC] for rate rule [C_rad/H/CdCs;C_rad/H/NonDeC]""")

H298 (kcal/mol) = -72.22
S298 (cal/mol*K) = -43.15
G298 (kcal/mol) = -59.37

! Template reaction: R_Recombination ! Flux pairs: C4H7(52), C7H14(303); C3H7(19), C7H14(303); ! Estimated using template [C_sec_rad;C_rad/H/NonDeC] for rate rule [C_rad/H/CdCs;C_rad/H/NonDeC] C3H7(19)+C4H7(52)=C7H14(303) 3.250e+14 -0.700 0.000

818.

⇔

Disproportionation

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+7.3	+7.1	+7.0	+7.0

H298 (kcal/mol) = -52.46
S298 (cal/mol*K) = -4.82
G298 (kcal/mol) = -51.03

! Template reaction: Disproportionation ! Flux pairs: C4H7(52), C4H8(43); C3H7(19), C3H6(18); ! Exact match found for rate rule [C_rad/H2/Cd;Cmethyl_Csrad] ! Multiplied by reaction path degeneracy 6 C3H7(19)+C4H7(52)=C4H8(43)+C3H6(18) 1.374e+14 -0.350 -0.130

819.

⇔

Disproportionation

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+6.5	+6.6	+6.7	+6.8

H298 (kcal/mol) = -81.20
S298 (cal/mol*K) = -17.99
G298 (kcal/mol) = -75.84

! Template reaction: Disproportionation ! Flux pairs: C3H6(20), C3H7(19); C4H8(145), C4H7(52); ! Estimated using an average for rate rule [Y_rad;C/H2/Nd_Csrad] ! Multiplied by reaction path degeneracy 2 C3H6(20)+C4H8(145)=C3H7(19)+C4H7(52) 2.363e+11 0.419 0.065

820.

⇔

H_Abstraction

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+2.8	+4.5	+5.4	+6.0

Arrhenius(A=(0.00796,'cm^3/(mol*s)'), n=4.34, Ea=(7.9496,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Estimated using template [C/H2/NonDeC;Cd_rad/NonDeC] for rate rule [C/H2/Cs\H3/Cs\H3;Cd_rad/NonDeC] Multiplied by reaction path degeneracy 2""")

H298 (kcal/mol) = -10.55
S298 (cal/mol*K) = 2.70
G298 (kcal/mol) = -11.35

! Template reaction: H_Abstraction ! Flux pairs: C4H6(143), C4H7(52); CCC(10), C3H7(19); ! Estimated using template [C/H2/NonDeC;Cd_rad/NonDeC] for rate rule [C/H2/Cs\H3/Cs\H3;Cd_rad/NonDeC] ! Multiplied by reaction path degeneracy 2 CCC(10)+C4H6(143)=C3H7(19)+C4H7(52) 7.960e-03 4.340 1.900

821.

⇔

R_Addition_MultipleBond

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+2.2	+3.7	+4.4	+4.8

Arrhenius(A=(0.00462615,'m^3/(mol*s)'), n=2.29083, Ea=(15.6905,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [Cd_R;CsJ-CsCsH]""")

H298 (kcal/mol) = -5.68
S298 (cal/mol*K) = -33.60
G298 (kcal/mol) = 4.33

! Template reaction: R_Addition_MultipleBond ! Flux pairs: C4H7(52), C7H14(304); C3H7(19), C7H14(304); ! Estimated using an average for rate rule [Cd_R;CsJ-CsCsH] C3H7(19)+C4H7(52)=C7H14(304) 4.626e+03 2.291 3.750

822.

⇔

R_Recombination

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+7.2	+7.0	+7.0	+6.9

Arrhenius(A=(1.15e+14,'cm^3/(mol*s)'), n=-0.35, Ea=(-0.54392,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""Exact match found for rate rule [C_rad/H2/Cd;C_rad/H/NonDeC]""")

H298 (kcal/mol) = -73.97
S298 (cal/mol*K) = -41.30
G298 (kcal/mol) = -61.67

! Template reaction: R_Recombination ! Flux pairs: C4H7(52), C7H14(305); C3H7(19), C7H14(305); ! Exact match found for rate rule [C_rad/H2/Cd;C_rad/H/NonDeC] C3H7(19)+C4H7(52)=C7H14(305) 1.150e+14 -0.350 -0.130

823.

⇔

Disproportionation

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+6.5	+6.6	+6.7	+6.8

H298 (kcal/mol) = -68.01
S298 (cal/mol*K) = -10.28
G298 (kcal/mol) = -64.95

! Template reaction: Disproportionation ! Flux pairs: C3H6(20), C3H7(19); C3H7(14), C3H6(18); ! Estimated using an average for rate rule [Y_rad;C/H2/Nd_Csrad] ! Multiplied by reaction path degeneracy 2 C3H6(20)+C3H7(14)=C3H6(18)+C3H7(19) 2.363e+11 0.419 0.065

824.

⇔

Disproportionation

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+7.0	+6.9	+6.9	+6.9

H298 (kcal/mol) = -65.36
S298 (cal/mol*K) = -9.99
G298 (kcal/mol) = -62.39

! Template reaction: Disproportionation ! Flux pairs: C3H6(20), C3H7(19); C3H7(19), C3H6(18); ! Estimated using an average for rate rule [Y_rad;Cmethyl_Csrad] ! Multiplied by reaction path degeneracy 6 C3H6(20)+C3H7(19)=C3H6(18)+C3H7(19) 3.336e+13 -0.192 -0.001

825.

⇔

H_Abstraction

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+0.7	+3.0	+4.1	+4.8

Arrhenius(A=(0.001008,'cm^3/(mol*s)'), n=4.34, Ea=(19.6648,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Estimated using template [C/H3/Cd;C_rad/H/NonDeC] for rate rule [C/H3/Cd\H_Cd\H2;C_rad/H/Cs\H3/Cs\H3] Multiplied by reaction path degeneracy 3""")

H298 (kcal/mol) = -10.25
S298 (cal/mol*K) = -6.26
G298 (kcal/mol) = -8.38

! Template reaction: H_Abstraction ! Flux pairs: C3H6(18), C3H5(40); C3H7(19), CCC(10); ! Estimated using template [C/H3/Cd;C_rad/H/NonDeC] for rate rule [C/H3/Cd\H_Cd\H2;C_rad/H/Cs\H3/Cs\H3] ! Multiplied by reaction path degeneracy 3 C3H6(18)+C3H7(19)=C3H5(40)+CCC(10) 1.008e-03 4.340 4.700

826.

⇔

H_Abstraction

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+2.8	+4.5	+5.4	+6.0

H298 (kcal/mol) = -10.55
S298 (cal/mol*K) = 2.70
G298 (kcal/mol) = -11.35

! Template reaction: H_Abstraction ! Flux pairs: C3H5(39), C3H6(18); CCC(10), C3H7(19); ! Estimated using template [C/H2/NonDeC;Cd_rad/NonDeC] for rate rule [C/H2/Cs\H3/Cs\H3;Cd_Cd\H2_rad/Cs] ! Multiplied by reaction path degeneracy 2 C3H5(39)+CCC(10)=C3H6(18)+C3H7(19) 7.960e-03 4.340 1.900

827.

⇔

H_Abstraction

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+1.5	+4.4	+5.6	+6.3

Arrhenius(A=(1020,'cm^3/(mol*s)','*|/',10), n=3.1, Ea=(36.9029,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""Estimated using template [C/H2/NonDeC;Cd_pri_rad] for rate rule [C/H2/Cs\H3/Cs\H3;Cd_Cd\H\Cs_pri_rad] Multiplied by reaction path degeneracy 2""")

H298 (kcal/mol) = -12.75
S298 (cal/mol*K) = 3.12
G298 (kcal/mol) = -13.68

! Template reaction: H_Abstraction ! Flux pairs: C3H5(32), C3H6(18); CCC(10), C3H7(19); ! Estimated using template [C/H2/NonDeC;Cd_pri_rad] for rate rule [C/H2/Cs\H3/Cs\H3;Cd_Cd\H\Cs_pri_rad] ! Multiplied by reaction path degeneracy 2 C3H5(32)+CCC(10)=C3H6(18)+C3H7(19) 1.020e+03 3.100 8.820

828.

⇔

R_Addition_MultipleBond

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+1.1	+3.0	+3.8	+4.3

Arrhenius(A=(818,'cm^3/(mol*s)'), n=2.41, Ea=(22.3844,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [Cds-CsH_Cds-HH;CsJ-CsCsH]""")

H298 (kcal/mol) = -19.67
S298 (cal/mol*K) = -40.33
G298 (kcal/mol) = -7.65

! Template reaction: R_Addition_MultipleBond ! Flux pairs: C3H6(18), C6H13(306); C3H7(19), C6H13(306); ! Exact match found for rate rule [Cds-CsH_Cds-HH;CsJ-CsCsH] C3H6(18)+C3H7(19)=C6H13(306) 8.180e+02 2.410 5.350

829.

⇔

R_Addition_MultipleBond

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+2.2	+3.8	+4.6	+5.1

Arrhenius(A=(0.00208818,'m^3/(mol*s)'), n=2.486, Ea=(17.9703,'kJ/mol'), T0=(1,'K'), comment="""Estimated using average of templates [Cds-HH_Cds-CsH;CsJ-CsCsH] + [Cds-HH_Cds-Cs\H3/H;CsJ] for rate rule [Cds-HH_Cds-Cs\H3/H;CsJ-CsCsH]""")

H298 (kcal/mol) = -20.88
S298 (cal/mol*K) = -36.23
G298 (kcal/mol) = -10.08

! Template reaction: R_Addition_MultipleBond ! Flux pairs: C3H6(18), C6H13(307); C3H7(19), C6H13(307); ! Estimated using average of templates [Cds-HH_Cds-CsH;CsJ-CsCsH] + [Cds-HH_Cds-Cs\H3/H;CsJ] for rate rule [Cds-HH_Cds-Cs\H3/H;CsJ-CsCsH] C3H6(18)+C3H7(19)=C6H13(307) 2.088e+03 2.486 4.295

830.

⇔

Disproportionation

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+7.2	+7.0	+6.9	+6.8

H298 (kcal/mol) = -62.71
S298 (cal/mol*K) = -9.71
G298 (kcal/mol) = -59.82

! Template reaction: Disproportionation ! Flux pairs: C3H7(19), CCC(10); C3H7(19), C3H6(18); ! Exact match found for rate rule [C_rad/H/NonDeC;Cmethyl_Csrad] ! Multiplied by reaction path degeneracy 6 C3H7(19)+C3H7(19)=C3H6(18)+CCC(10) 1.266e+15 -0.700 0.000

831.

⇔

R_Recombination

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+6.6	+6.4	+6.3	+6.2

Arrhenius(A=(3.25e+14,'cm^3/(mol*s)','*|/',2), n=-0.7, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""Exact match found for rate rule [C_rad/H/NonDeC;C_rad/H/NonDeC]""")

H298 (kcal/mol) = -85.03
S298 (cal/mol*K) = -50.62
G298 (kcal/mol) = -69.95

! Template reaction: R_Recombination ! Flux pairs: C3H7(19), C6H14(308); C3H7(19), C6H14(308); ! Exact match found for rate rule [C_rad/H/NonDeC;C_rad/H/NonDeC] C3H7(19)+C3H7(19)=C6H14(308) 3.250e+14 -0.700 0.000

832.

⇔

1,2_Insertion_carbene

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+6.5	+6.6	+6.7	+6.9

Arrhenius(A=(6.63e+07,'cm^3/(mol*s)','*|/',0.25), n=1.475, Ea=(-1.651,'kcal/mol'), T0=(1,'K'), comment="""Matched reaction 1 CH2 + C2H2 <=> CH3CCH in 1,2_Insertion_carbene/training""")

H298 (kcal/mol) = -112.12
S298 (cal/mol*K) = -33.94
G298 (kcal/mol) = -102.01

! Template reaction: 1,2_Insertion_carbene ! Flux pairs: CH2(2), C#CC(38); C#C(25), C#CC(38); ! Matched reaction 1 CH2 + C2H2 <=> CH3CCH in 1,2_Insertion_carbene/training CH2(2)+C#C(25)=C#CC(38) 6.630e+07 1.475 -1.651

833.

⇔

R_Recombination

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+7.7	+7.7	+7.7	+7.7

Arrhenius(A=(3.48096e+07,'m^3/(mol*s)'), n=0.0521875, Ea=(-0.0866219,'kJ/mol'), T0=(1,'K'), comment="""Estimated using average of templates [Y_rad;C_methyl] + [Ct_rad/Ct;Y_rad] for rate rule [Ct_rad/Ct;C_methyl]""")

H298 (kcal/mol) = -125.07
S298 (cal/mol*K) = -38.60
G298 (kcal/mol) = -113.57

! Template reaction: R_Recombination ! Flux pairs: C2H(31), C#CC(38); CH3(4), C#CC(38); ! Estimated using average of templates [Y_rad;C_methyl] + [Ct_rad/Ct;Y_rad] for rate rule [Ct_rad/Ct;C_methyl] C2H(31)+CH3(4)=C#CC(38) 3.481e+13 0.052 -0.021

835.

⇔

R_Recombination

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+8.3	+8.3	+8.3	+8.3

Arrhenius(A=(1.81e+14,'cm^3/(mol*s)','*|/',3), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""Exact match found for rate rule [H_rad;Ct_rad/Ct]""")

H298 (kcal/mol) = -132.70
S298 (cal/mol*K) = -29.53
G298 (kcal/mol) = -123.90

! Template reaction: R_Recombination ! Flux pairs: H(6), C#CC(38); C3H3(310), C#CC(38); ! Exact match found for rate rule [H_rad;Ct_rad/Ct] H(6)+C3H3(310)=C#CC(38) 1.810e+14 0.000 0.000

837.

⇔

Disproportionation

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+6.7	+6.9	+7.1	+7.3

Arrhenius(A=(170,'m^3/(mol*s)'), n=1.5, Ea=(-3.72376,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [Y_1centerbirad;CH_d_Rrad] for rate rule [CH2_triplet;Cd_Cdrad]""")

H298 (kcal/mol) = -78.13
S298 (cal/mol*K) = -6.19
G298 (kcal/mol) = -76.29

! Template reaction: Disproportionation ! Flux pairs: CH2(7), CH3(4); C3H5(32), C#CC(38); ! Estimated using template [Y_1centerbirad;CH_d_Rrad] for rate rule [CH2_triplet;Cd_Cdrad] C3H5(32)+CH2(7)=C#CC(38)+CH3(4) 1.700e+08 1.500 -0.890

838.

⇔

Disproportionation

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+7.0	+7.2	+7.4	+7.6

H298 (kcal/mol) = -75.93
S298 (cal/mol*K) = -6.61
G298 (kcal/mol) = -73.96

! Template reaction: Disproportionation ! Flux pairs: CH2(7), CH3(4); C3H5(39), C#CC(38); ! Estimated using template [Y_1centerbirad;CH_d_Rrad] for rate rule [CH2_triplet;Cd_Cdrad] ! Multiplied by reaction path degeneracy 2 C3H5(39)+CH2(7)=C#CC(38)+CH3(4) 3.400e+08 1.500 -0.890

840.

⇔

H_Abstraction

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+6.0	+6.1	+6.2	+6.2

H298 (kcal/mol) = -27.89
S298 (cal/mol*K) = -0.21
G298 (kcal/mol) = -27.83

! Template reaction: H_Abstraction ! Flux pairs: C(3), CH3(4); C3H3(310), C#CC(38); ! Estimated using template [C_methane;Ct_rad] for rate rule [C_methane;Ct_rad/Ct] ! Multiplied by reaction path degeneracy 4 C(3)+C3H3(310)=C#CC(38)+CH3(4) 1.812e+12 0.000 0.500

841.

⇔

R_Addition_MultipleBond

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+1.8	+4.4	+5.5	+6.1

Arrhenius(A=(138000,'cm^3/(mol*s)'), n=2.41, Ea=(36.8192,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [Ct-Cs_Ct-H;CsJ-HHH]""")

H298 (kcal/mol) = -23.88
S298 (cal/mol*K) = -32.89
G298 (kcal/mol) = -14.07

! Template reaction: R_Addition_MultipleBond ! Flux pairs: CH3(4), C4H7(311); C#CC(38), C4H7(311); ! Exact match found for rate rule [Ct-Cs_Ct-H;CsJ-HHH] C#CC(38)+CH3(4)=C4H7(311) 1.380e+05 2.410 8.800

842.

⇔

R_Addition_MultipleBond

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+2.6	+4.9	+5.9	+6.4

Arrhenius(A=(178000,'cm^3/(mol*s)'), n=2.41, Ea=(30.1248,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [Ct-H_Ct-Cs;CsJ-HHH]""")

H298 (kcal/mol) = -25.50
S298 (cal/mol*K) = -31.44
G298 (kcal/mol) = -16.13

! Template reaction: R_Addition_MultipleBond ! Flux pairs: CH3(4), C4H7(142); C#CC(38), C4H7(142); ! Exact match found for rate rule [Ct-H_Ct-Cs;CsJ-HHH] C#CC(38)+CH3(4)=C4H7(142) 1.780e+05 2.410 7.200

843.

⇔

Disproportionation

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+5.5	+5.8	+6.0	+6.1

H298 (kcal/mol) = -68.46
S298 (cal/mol*K) = -7.96
G298 (kcal/mol) = -66.09

! Template reaction: Disproportionation ! Flux pairs: C2H4(9), C2H5(5); C3H5(32), C#CC(38); ! Estimated using average of templates [Y_rad_birad_trirad_quadrad;Cd_Cdrad] + [Y_rad;CH_d_Rrad] for rate rule [Y_rad;Cd_Cdrad] ! Multiplied by reaction path degeneracy 2 C3H5(32)+C2H4(9)=C#CC(38)+C2H5(5) 1.295e+11 0.321 1.090

844.

⇔

Disproportionation

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+5.8	+6.1	+6.3	+6.4

H298 (kcal/mol) = -66.26
S298 (cal/mol*K) = -8.38
G298 (kcal/mol) = -63.77

! Template reaction: Disproportionation ! Flux pairs: C2H4(9), C2H5(5); C3H5(39), C#CC(38); ! Estimated using average of templates [Y_rad_birad_trirad_quadrad;Cd_Cdrad] + [Y_rad;CH_d_Rrad] for rate rule [Y_rad;Cd_Cdrad] ! Multiplied by reaction path degeneracy 4 C3H5(39)+C2H4(9)=C#CC(38)+C2H5(5) 2.589e+11 0.321 1.090

846.

⇔

H_Abstraction

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+6.6	+6.6	+6.6	+6.6

H298 (kcal/mol) = -31.60
S298 (cal/mol*K) = 2.68
G298 (kcal/mol) = -32.40

! Template reaction: H_Abstraction ! Flux pairs: ethane(1), C2H5(5); C3H3(310), C#CC(38); ! Estimated using template [C/H3/Cs;Ct_rad] for rate rule [C/H3/Cs\H3;Ct_rad/Ct] ! Multiplied by reaction path degeneracy 6 C3H3(310)+ethane(1)=C#CC(38)+C2H5(5) 3.612e+12 0.000 0.000

847.

⇔

R_Addition_MultipleBond

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+1.1	+3.6	+4.6	+5.2

Arrhenius(A=(14000,'cm^3/(mol*s)'), n=2.41, Ea=(34.4343,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [Ct-Cs_Ct-H;CsJ-CsHH]""")

H298 (kcal/mol) = -22.34
S298 (cal/mol*K) = -36.59
G298 (kcal/mol) = -11.44

! Template reaction: R_Addition_MultipleBond ! Flux pairs: C2H5(5), C5H9(312); C#CC(38), C5H9(312); ! Exact match found for rate rule [Ct-Cs_Ct-H;CsJ-CsHH] C#CC(38)+C2H5(5)=C5H9(312) 1.400e+04 2.410 8.230

848.

⇔

R_Addition_MultipleBond

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+1.9	+4.0	+4.9	+5.5

Arrhenius(A=(18100,'cm^3/(mol*s)'), n=2.41, Ea=(27.7399,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [Ct-H_Ct-Cs;CsJ-CsHH]""")

H298 (kcal/mol) = -23.96
S298 (cal/mol*K) = -35.14
G298 (kcal/mol) = -13.49

! Template reaction: R_Addition_MultipleBond ! Flux pairs: C2H5(5), C5H9(313); C#CC(38), C5H9(313); ! Exact match found for rate rule [Ct-H_Ct-Cs;CsJ-CsHH] C#CC(38)+C2H5(5)=C5H9(313) 1.810e+04 2.410 6.630

851.

⇔

H_Abstraction

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+6.1	+6.6	+6.7	+6.8

H298 (kcal/mol) = -28.49
S298 (cal/mol*K) = -5.92
G298 (kcal/mol) = -26.73

! Template reaction: H_Abstraction ! Flux pairs: H2(12), H(6); C3H3(310), C#CC(38); ! Estimated using template [H2;Ct_rad] for rate rule [H2;Ct_rad/Ct] ! Multiplied by reaction path degeneracy 2 H2(12)+C3H3(310)=C#CC(38)+H(6) 1.080e+13 0.000 2.170

855.

⇔

1,4_Linear_birad_scission

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+13.0	+13.0	+13.0	+13.0

Arrhenius(A=(1e+13,'s^-1'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [RJJ] Multiplied by reaction path degeneracy 2""")

H298 (kcal/mol) = -41.11
S298 (cal/mol*K) = 24.32
G298 (kcal/mol) = -48.36

! Template reaction: 1,4_Linear_birad_scission ! Flux pairs: C5H8(314), C2H4(8); C5H8(314), C#CC(38); ! Exact match found for rate rule [RJJ] ! Multiplied by reaction path degeneracy 2 C5H8(314)=C#CC(38)+C2H4(8) 1.000e+13 0.000 0.000

856.

⇔

1,4_Linear_birad_scission

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+13.0	+13.0	+13.0	+13.0

Arrhenius(A=(1e+13,'s^-1'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [RJJ] Multiplied by reaction path degeneracy 2""")

H298 (kcal/mol) = -42.73
S298 (cal/mol*K) = 25.77
G298 (kcal/mol) = -50.41

! Template reaction: 1,4_Linear_birad_scission ! Flux pairs: C5H8(315), C2H4(8); C5H8(315), C#CC(38); ! Exact match found for rate rule [RJJ] ! Multiplied by reaction path degeneracy 2 C5H8(315)=C#CC(38)+C2H4(8) 1.000e+13 0.000 0.000

858.

⇔

Disproportionation

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+5.2	+5.5	+5.7	+5.8

Arrhenius(A=(64736.3,'m^3/(mol*s)'), n=0.321125, Ea=(4.55951,'kJ/mol'), T0=(1,'K'), comment="""Estimated using average of templates [Y_rad_birad_trirad_quadrad;Cd_Cdrad] + [Y_rad;CH_d_Rrad] for rate rule [Y_rad;Cd_Cdrad]""")

H298 (kcal/mol) = -65.81
S298 (cal/mol*K) = -10.43
G298 (kcal/mol) = -62.71

! Template reaction: Disproportionation ! Flux pairs: C3H6(20), C3H7(14); C3H5(32), C#CC(38); ! Estimated using average of templates [Y_rad_birad_trirad_quadrad;Cd_Cdrad] + [Y_rad;CH_d_Rrad] for rate rule [Y_rad;Cd_Cdrad] C3H5(32)+C3H6(20)=C#CC(38)+C3H7(14) 6.474e+10 0.321 1.090

859.

⇔

Disproportionation

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+5.5	+5.8	+6.0	+6.1

H298 (kcal/mol) = -63.61
S298 (cal/mol*K) = -10.85
G298 (kcal/mol) = -60.38

! Template reaction: Disproportionation ! Flux pairs: C3H6(20), C3H7(14); C3H5(39), C#CC(38); ! Estimated using average of templates [Y_rad_birad_trirad_quadrad;Cd_Cdrad] + [Y_rad;CH_d_Rrad] for rate rule [Y_rad;Cd_Cdrad] ! Multiplied by reaction path degeneracy 2 C3H5(39)+C3H6(20)=C#CC(38)+C3H7(14) 1.295e+11 0.321 1.090

860.

⇔

Disproportionation

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+5.9	+6.2	+6.5	+6.7

H298 (kcal/mol) = -68.46
S298 (cal/mol*K) = -7.96
G298 (kcal/mol) = -66.09

! Template reaction: Disproportionation ! Flux pairs: C3H6(21), C3H7(14); C3H5(32), C#CC(38); ! Estimated using template [Cs_rad;CH_d_Rrad] for rate rule [C_rad/H2/Cs;Cd_Cdrad] ! Multiplied by reaction path degeneracy 2 C3H5(32)+C3H6(21)=C#CC(38)+C3H7(14) 2.277e+06 1.870 -1.110

861.

⇔

Disproportionation

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+6.2	+6.5	+6.8	+7.0

H298 (kcal/mol) = -66.26
S298 (cal/mol*K) = -8.38
G298 (kcal/mol) = -63.77

! Template reaction: Disproportionation ! Flux pairs: C3H6(21), C3H7(14); C3H5(39), C#CC(38); ! Estimated using template [Cs_rad;CH_d_Rrad] for rate rule [C_rad/H2/Cs;Cd_Cdrad] ! Multiplied by reaction path degeneracy 4 C3H5(39)+C3H6(21)=C#CC(38)+C3H7(14) 4.554e+06 1.870 -1.110

862.

⇔

H_Abstraction

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+0.7	+3.3	+4.4	+5.2

Arrhenius(A=(0.002709,'cm^3/(mol*s)'), n=4.34, Ea=(23.012,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [C/H3/Ct;C_rad/H2/Cs] Multiplied by reaction path degeneracy 3""")

H298 (kcal/mol) = -11.70
S298 (cal/mol*K) = -4.50
G298 (kcal/mol) = -10.36

! Template reaction: H_Abstraction ! Flux pairs: C3H7(14), CCC(10); C#CC(38), C3H3(309); ! Exact match found for rate rule [C/H3/Ct;C_rad/H2/Cs] ! Multiplied by reaction path degeneracy 3 C#CC(38)+C3H7(14)=CCC(10)+C3H3(309) 2.709e-03 4.340 5.500

863.

⇔

H_Abstraction

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+1.9	+4.1	+5.2	+6.0

H298 (kcal/mol) = -31.60
S298 (cal/mol*K) = 2.68
G298 (kcal/mol) = -32.40

! Template reaction: H_Abstraction ! Flux pairs: CCC(10), C3H7(14); C3H3(310), C#CC(38); ! Estimated using template [C/H3/Cs\H2\Cs;Y_rad] for rate rule [C/H3/Cs\H2\Cs;Ct_rad/Ct] ! Multiplied by reaction path degeneracy 6 CCC(10)+C3H3(310)=C#CC(38)+C3H7(14) 1.866e-04 4.870 3.500

864.

⇔

R_Addition_MultipleBond

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+1.1	+3.6	+4.6	+5.2

Arrhenius(A=(14000,'cm^3/(mol*s)'), n=2.41, Ea=(34.4343,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [Ct-Cs_Ct-H;CsJ-CsHH]""")

H298 (kcal/mol) = -22.34
S298 (cal/mol*K) = -36.59
G298 (kcal/mol) = -11.44

! Template reaction: R_Addition_MultipleBond ! Flux pairs: C3H7(14), C6H11(316); C#CC(38), C6H11(316); ! Exact match found for rate rule [Ct-Cs_Ct-H;CsJ-CsHH] C#CC(38)+C3H7(14)=C6H11(316) 1.400e+04 2.410 8.230

865.

⇔

R_Addition_MultipleBond

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+1.9	+4.0	+4.9	+5.5

Arrhenius(A=(18100,'cm^3/(mol*s)'), n=2.41, Ea=(27.7399,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [Ct-H_Ct-Cs;CsJ-CsHH]""")

H298 (kcal/mol) = -23.96
S298 (cal/mol*K) = -35.14
G298 (kcal/mol) = -13.49

! Template reaction: R_Addition_MultipleBond ! Flux pairs: C3H7(14), C6H11(317); C#CC(38), C6H11(317); ! Exact match found for rate rule [Ct-H_Ct-Cs;CsJ-CsHH] C#CC(38)+C3H7(14)=C6H11(317) 1.810e+04 2.410 6.630

866.

⇔

Disproportionation

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+5.5	+5.8	+6.0	+6.1

H298 (kcal/mol) = -78.56
S298 (cal/mol*K) = -5.93
G298 (kcal/mol) = -76.80

! Template reaction: Disproportionation ! Flux pairs: C2H2(26), C#CC(38); C3H5(32), C2H3(13); ! Estimated using average of templates [Y_rad_birad_trirad_quadrad;Cd_Cdrad] + [Y_rad;CH_d_Rrad] for rate rule [Y_rad;Cd_Cdrad] ! Multiplied by reaction path degeneracy 2 C3H5(32)+C2H2(26)=C#CC(38)+C2H3(13) 1.295e+11 0.321 1.090

867.

⇔

Disproportionation

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+5.8	+6.1	+6.3	+6.4

H298 (kcal/mol) = -76.36
S298 (cal/mol*K) = -6.35
G298 (kcal/mol) = -74.47

! Template reaction: Disproportionation ! Flux pairs: C2H2(26), C#CC(38); C3H5(39), C2H3(13); ! Estimated using average of templates [Y_rad_birad_trirad_quadrad;Cd_Cdrad] + [Y_rad;CH_d_Rrad] for rate rule [Y_rad;Cd_Cdrad] ! Multiplied by reaction path degeneracy 4 C3H5(39)+C2H2(26)=C#CC(38)+C2H3(13) 2.589e+11 0.321 1.090

869.

⇔

H_Abstraction

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+2.9	+5.0	+5.8	+6.2

H298 (kcal/mol) = -21.50
S298 (cal/mol*K) = 2.03
G298 (kcal/mol) = -22.11

! Template reaction: H_Abstraction ! Flux pairs: C2H4(8), C2H3(13); C3H3(310), C#CC(38); ! Estimated using average of templates [Cd_H;Ct_rad] + [Cd_pri;Y_rad] for rate rule [Cd/H2/NonDeC;Ct_rad/Ct] ! Multiplied by reaction path degeneracy 4 C2H4(8)+C3H3(310)=C#CC(38)+C2H3(13) 1.943e+08 1.441 7.541

870.

⇔

R_Addition_MultipleBond

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+3.3	+5.1	+5.9	+6.4

Arrhenius(A=(94600,'cm^3/(mol*s)'), n=2.41, Ea=(20.7945,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [Ct-Cs_Ct-H;CdsJ-H]""")

H298 (kcal/mol) = -38.82
S298 (cal/mol*K) = -39.27
G298 (kcal/mol) = -27.12

! Template reaction: R_Addition_MultipleBond ! Flux pairs: C2H3(13), C5H7(318); C#CC(38), C5H7(318); ! Exact match found for rate rule [Ct-Cs_Ct-H;CdsJ-H] C#CC(38)+C2H3(13)=C5H7(318) 9.460e+04 2.410 4.970

871.

⇔

R_Addition_MultipleBond

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+4.1	+5.6	+6.2	+6.7

Arrhenius(A=(122000,'cm^3/(mol*s)'), n=2.41, Ea=(14.1001,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [Ct-H_Ct-Cs;CdsJ-H]""")

H298 (kcal/mol) = -40.79
S298 (cal/mol*K) = -37.51
G298 (kcal/mol) = -29.61

! Template reaction: R_Addition_MultipleBond ! Flux pairs: C2H3(13), C5H7(319); C#CC(38), C5H7(319); ! Exact match found for rate rule [Ct-H_Ct-Cs;CdsJ-H] C#CC(38)+C2H3(13)=C5H7(319) 1.220e+05 2.410 3.370

873.

⇔

1,4_Linear_birad_scission

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+13.0	+13.0	+13.0	+13.0

Arrhenius(A=(1e+13,'s^-1'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [RJJ] Multiplied by reaction path degeneracy 2""")

H298 (kcal/mol) = -36.06
S298 (cal/mol*K) = 27.53
G298 (kcal/mol) = -44.27

! Template reaction: 1,4_Linear_birad_scission ! Flux pairs: C5H6(320), C#C(25); C5H6(320), C#CC(38); ! Exact match found for rate rule [RJJ] ! Multiplied by reaction path degeneracy 2 C5H6(320)=C#CC(38)+C#C(25) 1.000e+13 0.000 0.000

874.

⇔

1,4_Linear_birad_scission

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+13.0	+13.0	+13.0	+13.0

Arrhenius(A=(1e+13,'s^-1'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [RJJ] Multiplied by reaction path degeneracy 2""")

H298 (kcal/mol) = -38.03
S298 (cal/mol*K) = 29.29
G298 (kcal/mol) = -46.76

! Template reaction: 1,4_Linear_birad_scission ! Flux pairs: C5H6(321), C#C(25); C5H6(321), C#CC(38); ! Exact match found for rate rule [RJJ] ! Multiplied by reaction path degeneracy 2 C5H6(321)=C#CC(38)+C#C(25) 1.000e+13 0.000 0.000

875.

⇔

Disproportionation

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+5.6	+5.9	+6.2	+6.4

Arrhenius(A=(1.13842,'m^3/(mol*s)'), n=1.87, Ea=(-4.64424,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [Cs_rad;CH_d_Rrad] for rate rule [C_rad/H2/Cd;Cd_Cdrad]""")

H298 (kcal/mol) = -48.96
S298 (cal/mol*K) = -6.71
G298 (kcal/mol) = -46.96

! Template reaction: Disproportionation ! Flux pairs: C3H4(41), C#CC(38); C3H5(32), C3H5(32); ! Estimated using template [Cs_rad;CH_d_Rrad] for rate rule [C_rad/H2/Cd;Cd_Cdrad] C3H5(32)+C3H4(41)=C3H5(32)+C#CC(38) 1.138e+06 1.870 -1.110

876.

⇔

Disproportionation

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+5.9	+6.2	+6.5	+6.7

Arrhenius(A=(2.27684,'m^3/(mol*s)'), n=1.87, Ea=(-4.64424,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [Cs_rad;CH_d_Rrad] for rate rule [C_rad/H2/Cd;Cd_Cdrad] Multiplied by reaction path degeneracy 2""")

H298 (kcal/mol) = -46.76
S298 (cal/mol*K) = -7.13
G298 (kcal/mol) = -44.64

! Template reaction: Disproportionation ! Flux pairs: C3H4(41), C#CC(38); C3H5(39), C3H5(32); ! Estimated using template [Cs_rad;CH_d_Rrad] for rate rule [C_rad/H2/Cd;Cd_Cdrad] ! Multiplied by reaction path degeneracy 2 C3H4(41)+C3H5(39)=C3H5(32)+C#CC(38) 2.277e+06 1.870 -1.110

878.

⇔

H_Abstraction

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+2.6	+4.7	+5.5	+5.9

H298 (kcal/mol) = -21.50
S298 (cal/mol*K) = -0.72
G298 (kcal/mol) = -21.29

! Template reaction: H_Abstraction ! Flux pairs: C3H6(18), C3H5(32); C3H3(310), C#CC(38); ! Estimated using average of templates [Cd_H;Ct_rad] + [Cd_pri;Y_rad] for rate rule [Cd/H2/NonDeC;Ct_rad/Ct] ! Multiplied by reaction path degeneracy 2 C3H6(18)+C3H3(310)=C3H5(32)+C#CC(38) 9.716e+07 1.441 7.541

879.

⇔

R_Addition_MultipleBond

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+3.3	+5.1	+5.9	+6.4

Arrhenius(A=(94600,'cm^3/(mol*s)'), n=2.41, Ea=(20.7945,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [Ct-Cs_Ct-H;CdsJ-H]""")

H298 (kcal/mol) = -38.82
S298 (cal/mol*K) = -39.27
G298 (kcal/mol) = -27.12

! Template reaction: R_Addition_MultipleBond ! Flux pairs: C3H5(32), C6H9(322); C#CC(38), C6H9(322); ! Exact match found for rate rule [Ct-Cs_Ct-H;CdsJ-H] C3H5(32)+C#CC(38)=C6H9(322) 9.460e+04 2.410 4.970

880.

⇔

R_Addition_MultipleBond

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+4.1	+5.6	+6.2	+6.7

Arrhenius(A=(122000,'cm^3/(mol*s)'), n=2.41, Ea=(14.1001,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [Ct-H_Ct-Cs;CdsJ-H]""")

H298 (kcal/mol) = -40.79
S298 (cal/mol*K) = -37.51
G298 (kcal/mol) = -29.61

! Template reaction: R_Addition_MultipleBond ! Flux pairs: C3H5(32), C6H9(323); C#CC(38), C6H9(323); ! Exact match found for rate rule [Ct-H_Ct-Cs;CdsJ-H] C3H5(32)+C#CC(38)=C6H9(323) 1.220e+05 2.410 3.370

881.

⇔

Disproportionation

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+5.2	+5.5	+5.7	+5.8

H298 (kcal/mol) = -39.55
S298 (cal/mol*K) = 3.59
G298 (kcal/mol) = -40.63

! Template reaction: Disproportionation ! Flux pairs: C4H6(54), C#CC(38); C3H5(32), C4H7(28); ! Estimated using average of templates [Y_rad_birad_trirad_quadrad;Cd_Cdrad] + [Y_rad;CH_d_Rrad] for rate rule [Y_rad;Cd_Cdrad] C3H5(32)+C4H6(54)=C#CC(38)+C4H7(28) 6.474e+10 0.321 1.090

882.

⇔

Disproportionation

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+5.5	+5.8	+6.0	+6.1

H298 (kcal/mol) = -37.35
S298 (cal/mol*K) = 3.17
G298 (kcal/mol) = -38.30

! Template reaction: Disproportionation ! Flux pairs: C4H6(54), C#CC(38); C3H5(39), C4H7(28); ! Estimated using average of templates [Y_rad_birad_trirad_quadrad;Cd_Cdrad] + [Y_rad;CH_d_Rrad] for rate rule [Y_rad;Cd_Cdrad] ! Multiplied by reaction path degeneracy 2 C3H5(39)+C4H6(54)=C#CC(38)+C4H7(28) 1.295e+11 0.321 1.090

883.

⇔

Disproportionation

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+6.1	+6.5	+6.7	+6.9

Arrhenius(A=(3.22368,'m^3/(mol*s)'), n=1.90225, Ea=(-4.73001,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [Y_rad;CH_d_Rrad] for rate rule [Cd_pri_rad;Cd_Cdrad]""")

H298 (kcal/mol) = -78.56
S298 (cal/mol*K) = -7.31
G298 (kcal/mol) = -76.39

! Template reaction: Disproportionation ! Flux pairs: C4H6(34), C#CC(38); C3H5(32), C4H7(28); ! Estimated using template [Y_rad;CH_d_Rrad] for rate rule [Cd_pri_rad;Cd_Cdrad] C3H5(32)+C4H6(34)=C#CC(38)+C4H7(28) 3.224e+06 1.902 -1.131

884.

⇔

Disproportionation

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+6.4	+6.8	+7.0	+7.2

H298 (kcal/mol) = -76.36
S298 (cal/mol*K) = -7.73
G298 (kcal/mol) = -74.06

! Template reaction: Disproportionation ! Flux pairs: C4H6(34), C#CC(38); C3H5(39), C4H7(28); ! Estimated using template [Y_rad;CH_d_Rrad] for rate rule [Cd_pri_rad;Cd_Cdrad] ! Multiplied by reaction path degeneracy 2 C4H6(34)+C3H5(39)=C#CC(38)+C4H7(28) 6.447e+06 1.902 -1.131

885.

⇔

Disproportionation

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+6.6	+6.6	+6.6	+6.6

Arrhenius(A=(4.01779e+06,'m^3/(mol*s)'), n=0, Ea=(-0.181307,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [C_pri_rad;C/H2/Nd_Csrad] for rate rule [C_rad/H2/Ct;C/H2/Nd_Csrad] Multiplied by reaction path degeneracy 4""")

H298 (kcal/mol) = -56.14
S298 (cal/mol*K) = -4.02
G298 (kcal/mol) = -54.95

! Template reaction: Disproportionation ! Flux pairs: C3H3(309), C#CC(38); C4H8(16), C4H7(28); ! Estimated using template [C_pri_rad;C/H2/Nd_Csrad] for rate rule [C_rad/H2/Ct;C/H2/Nd_Csrad] ! Multiplied by reaction path degeneracy 4 C4H8(16)+C3H3(309)=C#CC(38)+C4H7(28) 4.018e+12 0.000 -0.043

886.

⇔

Disproportionation

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+6.9	+6.8	+6.8	+6.8

Arrhenius(A=(3.45097e+07,'m^3/(mol*s)'), n=-0.233333, Ea=(-0.181307,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [C_pri_rad;Cmethyl_Csrad] for rate rule [C_rad/H2/Ct;Cmethyl_Csrad] Multiplied by reaction path degeneracy 3""")

H298 (kcal/mol) = -53.49
S298 (cal/mol*K) = -7.11
G298 (kcal/mol) = -51.37

! Template reaction: Disproportionation ! Flux pairs: C3H3(309), C#CC(38); C4H8(57), C4H7(28); ! Estimated using template [C_pri_rad;Cmethyl_Csrad] for rate rule [C_rad/H2/Ct;Cmethyl_Csrad] ! Multiplied by reaction path degeneracy 3 C3H3(309)+C4H8(57)=C#CC(38)+C4H7(28) 3.451e+13 -0.233 -0.043

887.

⇔

H_Abstraction

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+0.7	+3.3	+4.4	+5.2

H298 (kcal/mol) = -11.70
S298 (cal/mol*K) = -3.12
G298 (kcal/mol) = -10.77

! Template reaction: H_Abstraction ! Flux pairs: C4H7(28), C4H8(27); C#CC(38), C3H3(309); ! Exact match found for rate rule [C/H3/Ct;C_rad/H2/Cs] ! Multiplied by reaction path degeneracy 3 C#CC(38)+C4H7(28)=C3H3(309)+C4H8(27) 2.709e-03 4.340 5.500

888.

⇔

H_Abstraction

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+6.3	+6.3	+6.3	+6.3

H298 (kcal/mol) = -31.60
S298 (cal/mol*K) = 1.31
G298 (kcal/mol) = -31.99

! Template reaction: H_Abstraction ! Flux pairs: C4H8(27), C4H7(28); C3H3(310), C#CC(38); ! Estimated using template [C/H3/Cs;Ct_rad] for rate rule [C/H3/Cs;Ct_rad/Ct] ! Multiplied by reaction path degeneracy 3 C3H3(310)+C4H8(27)=C#CC(38)+C4H7(28) 1.806e+12 0.000 0.000

889.

⇔

R_Addition_MultipleBond

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+1.1	+3.6	+4.6	+5.2

Arrhenius(A=(14000,'cm^3/(mol*s)'), n=2.41, Ea=(34.4343,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [Ct-Cs_Ct-H;CsJ-CsHH]""")

H298 (kcal/mol) = -22.34
S298 (cal/mol*K) = -36.59
G298 (kcal/mol) = -11.44

! Template reaction: R_Addition_MultipleBond ! Flux pairs: C4H7(28), C7H11(324); C#CC(38), C7H11(324); ! Exact match found for rate rule [Ct-Cs_Ct-H;CsJ-CsHH] C#CC(38)+C4H7(28)=C7H11(324) 1.400e+04 2.410 8.230

890.

⇔

R_Addition_MultipleBond

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+1.9	+4.0	+4.9	+5.5

Arrhenius(A=(18100,'cm^3/(mol*s)'), n=2.41, Ea=(27.7399,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [Ct-H_Ct-Cs;CsJ-CsHH]""")

H298 (kcal/mol) = -23.96
S298 (cal/mol*K) = -35.14
G298 (kcal/mol) = -13.49

! Template reaction: R_Addition_MultipleBond ! Flux pairs: C4H7(28), C7H11(325); C#CC(38), C7H11(325); ! Exact match found for rate rule [Ct-H_Ct-Cs;CsJ-CsHH] C#CC(38)+C4H7(28)=C7H11(325) 1.810e+04 2.410 6.630

891.

⇔

1,4_Linear_birad_scission

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+13.0	+13.0	+13.0	+13.0

Arrhenius(A=(1e+13,'s^-1'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [RJJ] Multiplied by reaction path degeneracy 2""")

H298 (kcal/mol) = -41.23
S298 (cal/mol*K) = 25.14
G298 (kcal/mol) = -48.73

! Template reaction: 1,4_Linear_birad_scission ! Flux pairs: C7H11(326), C4H7(28); C7H11(326), C#CC(38); ! Exact match found for rate rule [RJJ] ! Multiplied by reaction path degeneracy 2 C7H11(326)=C#CC(38)+C4H7(28) 1.000e+13 0.000 0.000

892.

⇔

1,4_Linear_birad_scission

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+13.0	+13.0	+13.0	+13.0

Arrhenius(A=(1e+13,'s^-1'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [RJJ] Multiplied by reaction path degeneracy 2""")

H298 (kcal/mol) = -42.85
S298 (cal/mol*K) = 26.59
G298 (kcal/mol) = -50.78

! Template reaction: 1,4_Linear_birad_scission ! Flux pairs: C7H11(327), C4H7(28); C7H11(327), C#CC(38); ! Exact match found for rate rule [RJJ] ! Multiplied by reaction path degeneracy 2 C7H11(327)=C#CC(38)+C4H7(28) 1.000e+13 0.000 0.000

893.

⇔

1,4_Linear_birad_scission

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+13.0	+13.0	+13.0	+13.0

Arrhenius(A=(1e+13,'s^-1'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [RJJ] Multiplied by reaction path degeneracy 2""")

H298 (kcal/mol) = -41.89
S298 (cal/mol*K) = 29.01
G298 (kcal/mol) = -50.54

! Template reaction: 1,4_Linear_birad_scission ! Flux pairs: C7H11(328), C4H7(28); C7H11(328), C#CC(38); ! Exact match found for rate rule [RJJ] ! Multiplied by reaction path degeneracy 2 C7H11(328)=C#CC(38)+C4H7(28) 1.000e+13 0.000 0.000

894.

⇔

1,4_Linear_birad_scission

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+13.0	+13.0	+13.0	+13.0

Arrhenius(A=(1e+13,'s^-1'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [RJJ] Multiplied by reaction path degeneracy 2""")

H298 (kcal/mol) = -44.51
S298 (cal/mol*K) = 30.46
G298 (kcal/mol) = -53.59

! Template reaction: 1,4_Linear_birad_scission ! Flux pairs: C7H11(329), C4H7(28); C7H11(329), C#CC(38); ! Exact match found for rate rule [RJJ] ! Multiplied by reaction path degeneracy 2 C7H11(329)=C#CC(38)+C4H7(28) 1.000e+13 0.000 0.000

895.

⇔

Disproportionation

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+5.6	+5.9	+6.2	+6.4

Arrhenius(A=(1.13842,'m^3/(mol*s)'), n=1.87, Ea=(-4.64424,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [Cs_rad;CH_d_Rrad] for rate rule [C_rad/H/NonDeC;Cd_Cdrad]""")

H298 (kcal/mol) = -73.36
S298 (cal/mol*K) = -10.43
G298 (kcal/mol) = -70.26

! Template reaction: Disproportionation ! Flux pairs: C4H6(91), C4H7(50); C3H5(32), C#CC(38); ! Estimated using template [Cs_rad;CH_d_Rrad] for rate rule [C_rad/H/NonDeC;Cd_Cdrad] C3H5(32)+C4H6(91)=C#CC(38)+C4H7(50) 1.138e+06 1.870 -1.110

896.

⇔

Disproportionation

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+5.9	+6.2	+6.5	+6.7

H298 (kcal/mol) = -71.16
S298 (cal/mol*K) = -10.85
G298 (kcal/mol) = -67.93

! Template reaction: Disproportionation ! Flux pairs: C4H6(91), C4H7(50); C3H5(39), C#CC(38); ! Estimated using template [Cs_rad;CH_d_Rrad] for rate rule [C_rad/H/NonDeC;Cd_Cdrad] ! Multiplied by reaction path degeneracy 2 C3H5(39)+C4H6(91)=C#CC(38)+C4H7(50) 2.277e+06 1.870 -1.110

897.

⇔

H_Abstraction

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+0.7	+3.3	+4.4	+5.2

H298 (kcal/mol) = -11.70
S298 (cal/mol*K) = -3.42
G298 (kcal/mol) = -10.68

! Template reaction: H_Abstraction ! Flux pairs: C4H7(50), CC1CC1(93); C#CC(38), C3H3(309); ! Exact match found for rate rule [C/H3/Ct;C_rad/H2/Cs] ! Multiplied by reaction path degeneracy 3 C#CC(38)+C4H7(50)=C3H3(309)+CC1CC1(93) 2.709e-03 4.340 5.500

898.

⇔

H_Abstraction

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+6.3	+6.3	+6.3	+6.3

Arrhenius(A=(1.806e+12,'cm^3/(mol*s)','*|/',3), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Estimated using template [C/H3/Cs;Ct_rad] for rate rule [C/H3/Cs\TwoNonDe;Ct_rad/Ct] Multiplied by reaction path degeneracy 3""")

H298 (kcal/mol) = -31.60
S298 (cal/mol*K) = 1.61
G298 (kcal/mol) = -32.08

! Template reaction: H_Abstraction ! Flux pairs: CC1CC1(93), C4H7(50); C3H3(310), C#CC(38); ! Estimated using template [C/H3/Cs;Ct_rad] for rate rule [C/H3/Cs\TwoNonDe;Ct_rad/Ct] ! Multiplied by reaction path degeneracy 3 C3H3(310)+CC1CC1(93)=C#CC(38)+C4H7(50) 1.806e+12 0.000 0.000

899.

⇔

R_Addition_MultipleBond

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+1.1	+3.6	+4.6	+5.2

Arrhenius(A=(14000,'cm^3/(mol*s)'), n=2.41, Ea=(34.4343,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [Ct-Cs_Ct-H;CsJ-CsHH]""")

H298 (kcal/mol) = -22.34
S298 (cal/mol*K) = -36.89
G298 (kcal/mol) = -11.35

! Template reaction: R_Addition_MultipleBond ! Flux pairs: C4H7(50), C7H11(330); C#CC(38), C7H11(330); ! Exact match found for rate rule [Ct-Cs_Ct-H;CsJ-CsHH] C#CC(38)+C4H7(50)=C7H11(330) 1.400e+04 2.410 8.230

900.

⇔

R_Addition_MultipleBond

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+1.9	+4.0	+4.9	+5.5

Arrhenius(A=(18100,'cm^3/(mol*s)'), n=2.41, Ea=(27.7399,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [Ct-H_Ct-Cs;CsJ-CsHH]""")

H298 (kcal/mol) = -23.96
S298 (cal/mol*K) = -35.44
G298 (kcal/mol) = -13.40

! Template reaction: R_Addition_MultipleBond ! Flux pairs: C4H7(50), C7H11(331); C#CC(38), C7H11(331); ! Exact match found for rate rule [Ct-H_Ct-Cs;CsJ-CsHH] C#CC(38)+C4H7(50)=C7H11(331) 1.810e+04 2.410 6.630

901.

⇔

Disproportionation

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+6.1	+6.5	+6.7	+6.9

Arrhenius(A=(3.22368,'m^3/(mol*s)'), n=1.90225, Ea=(-4.73001,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [Y_rad;CH_d_Rrad] for rate rule [Cd_pri_rad;Cd_Cdrad]""")

H298 (kcal/mol) = -78.56
S298 (cal/mol*K) = -8.69
G298 (kcal/mol) = -75.98

! Template reaction: Disproportionation ! Flux pairs: C4H5(36), C#CC(38); C3H5(32), C4H6(30); ! Estimated using template [Y_rad;CH_d_Rrad] for rate rule [Cd_pri_rad;Cd_Cdrad] C3H5(32)+C4H5(36)=C#CC(38)+C4H6(30) 3.224e+06 1.902 -1.131

902.

⇔

Disproportionation

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+6.4	+6.8	+7.0	+7.2

H298 (kcal/mol) = -76.36
S298 (cal/mol*K) = -9.11
G298 (kcal/mol) = -73.65

! Template reaction: Disproportionation ! Flux pairs: C4H5(36), C#CC(38); C3H5(39), C4H6(30); ! Estimated using template [Y_rad;CH_d_Rrad] for rate rule [Cd_pri_rad;Cd_Cdrad] ! Multiplied by reaction path degeneracy 2 C4H5(36)+C3H5(39)=C#CC(38)+C4H6(30) 6.447e+06 1.902 -1.131

905.

⇔

1,4_Linear_birad_scission

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+13.0	+13.0	+13.0	+13.0

Arrhenius(A=(1e+13,'s^-1'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [RJJ] Multiplied by reaction path degeneracy 2""")

H298 (kcal/mol) = -32.30
S298 (cal/mol*K) = 27.29
G298 (kcal/mol) = -40.44

! Template reaction: 1,4_Linear_birad_scission ! Flux pairs: C7H10(332), C4H6(30); C7H10(332), C#CC(38); ! Exact match found for rate rule [RJJ] ! Multiplied by reaction path degeneracy 2 C7H10(332)=C#CC(38)+C4H6(30) 1.000e+13 0.000 0.000

906.

⇔

1,4_Linear_birad_scission

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+13.0	+13.0	+13.0	+13.0

Arrhenius(A=(1e+13,'s^-1'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [RJJ] Multiplied by reaction path degeneracy 2""")

H298 (kcal/mol) = -33.92
S298 (cal/mol*K) = 28.74
G298 (kcal/mol) = -42.49

! Template reaction: 1,4_Linear_birad_scission ! Flux pairs: C7H10(333), C4H6(30); C7H10(333), C#CC(38); ! Exact match found for rate rule [RJJ] ! Multiplied by reaction path degeneracy 2 C7H10(333)=C#CC(38)+C4H6(30) 1.000e+13 0.000 0.000

907.

⇔

1,4_Linear_birad_scission

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+13.0	+13.0	+13.0	+13.0

Arrhenius(A=(1e+13,'s^-1'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [RJJ] Multiplied by reaction path degeneracy 2""")

H298 (kcal/mol) = -46.06
S298 (cal/mol*K) = 25.41
G298 (kcal/mol) = -53.64

! Template reaction: 1,4_Linear_birad_scission ! Flux pairs: C7H10(334), C4H6(30); C7H10(334), C#CC(38); ! Exact match found for rate rule [RJJ] ! Multiplied by reaction path degeneracy 2 C7H10(334)=C#CC(38)+C4H6(30) 1.000e+13 0.000 0.000

908.

⇔

1,4_Linear_birad_scission

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+13.0	+13.0	+13.0	+13.0

Arrhenius(A=(1e+13,'s^-1'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [RJJ] Multiplied by reaction path degeneracy 2""")

H298 (kcal/mol) = -47.68
S298 (cal/mol*K) = 26.86
G298 (kcal/mol) = -55.69

! Template reaction: 1,4_Linear_birad_scission ! Flux pairs: C7H10(335), C4H6(30); C7H10(335), C#CC(38); ! Exact match found for rate rule [RJJ] ! Multiplied by reaction path degeneracy 2 C7H10(335)=C#CC(38)+C4H6(30) 1.000e+13 0.000 0.000

909.

⇔

Diels_alder_addition

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	-10.6	-3.5	-0.9	+0.5

Arrhenius(A=(0.488,'cm^3/(mol*s)'), n=2.98, Ea=(117.57,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Estimated using an average for rate rule [diene_unsub_unsub_out;diene_in_2H;yne] Multiplied by reaction path degeneracy 4""")

H298 (kcal/mol) = -52.51
S298 (cal/mol*K) = -40.66
G298 (kcal/mol) = -40.39

! Template reaction: Diels_alder_addition ! Flux pairs: C4H6(30), C7H10(336); C#CC(38), C7H10(336); ! Estimated using an average for rate rule [diene_unsub_unsub_out;diene_in_2H;yne] ! Multiplied by reaction path degeneracy 4 C#CC(38)+C4H6(30)=C7H10(336) 4.880e-01 2.980 28.100

910.

⇔

Disproportionation

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+5.2	+5.5	+5.7	+5.8

H298 (kcal/mol) = -55.56
S298 (cal/mol*K) = -2.79
G298 (kcal/mol) = -54.73

! Template reaction: Disproportionation ! Flux pairs: C4H6(54), C#CC(38); C3H5(32), C4H7(52); ! Estimated using average of templates [Y_rad_birad_trirad_quadrad;Cd_Cdrad] + [Y_rad;CH_d_Rrad] for rate rule [Y_rad;Cd_Cdrad] C3H5(32)+C4H6(54)=C#CC(38)+C4H7(52) 6.474e+10 0.321 1.090

911.

⇔

Disproportionation

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+5.5	+5.8	+6.0	+6.1

H298 (kcal/mol) = -53.36
S298 (cal/mol*K) = -3.21
G298 (kcal/mol) = -52.41

! Template reaction: Disproportionation ! Flux pairs: C4H6(54), C#CC(38); C3H5(39), C4H7(52); ! Estimated using average of templates [Y_rad_birad_trirad_quadrad;Cd_Cdrad] + [Y_rad;CH_d_Rrad] for rate rule [Y_rad;Cd_Cdrad] ! Multiplied by reaction path degeneracy 2 C3H5(39)+C4H6(54)=C#CC(38)+C4H7(52) 1.295e+11 0.321 1.090

912.

⇔

Disproportionation

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+6.1	+6.5	+6.7	+6.9

Arrhenius(A=(3.22368,'m^3/(mol*s)'), n=1.90225, Ea=(-4.73001,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [Y_rad;CH_d_Rrad] for rate rule [Cd_pri_rad;Cd_Cdrad]""")

H298 (kcal/mol) = -71.96
S298 (cal/mol*K) = -9.86
G298 (kcal/mol) = -69.03

! Template reaction: Disproportionation ! Flux pairs: C4H6(105), C#CC(38); C3H5(32), C4H7(52); ! Estimated using template [Y_rad;CH_d_Rrad] for rate rule [Cd_pri_rad;Cd_Cdrad] C3H5(32)+C4H6(105)=C#CC(38)+C4H7(52) 3.224e+06 1.902 -1.131

913.

⇔

Disproportionation

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+6.4	+6.8	+7.0	+7.2

H298 (kcal/mol) = -69.76
S298 (cal/mol*K) = -10.28
G298 (kcal/mol) = -66.70

! Template reaction: Disproportionation ! Flux pairs: C4H6(105), C#CC(38); C3H5(39), C4H7(52); ! Estimated using template [Y_rad;CH_d_Rrad] for rate rule [Cd_pri_rad;Cd_Cdrad] ! Multiplied by reaction path degeneracy 2 C3H5(39)+C4H6(105)=C#CC(38)+C4H7(52) 6.447e+06 1.902 -1.131

914.

⇔

Disproportionation

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+6.2	+6.5	+6.5	+6.6

Arrhenius(A=(6.63981e+06,'m^3/(mol*s)'), n=-0.0466667, Ea=(4.28442,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [C_pri_rad;XH_s_Rrad] for rate rule [C_rad/H2/Ct;XH_s_Rrad] Multiplied by reaction path degeneracy 4""")

H298 (kcal/mol) = -69.50
S298 (cal/mol*K) = -13.50
G298 (kcal/mol) = -65.48

! Template reaction: Disproportionation ! Flux pairs: C3H3(309), C#CC(38); C4H8(57), C4H7(52); ! Estimated using template [C_pri_rad;XH_s_Rrad] for rate rule [C_rad/H2/Ct;XH_s_Rrad] ! Multiplied by reaction path degeneracy 4 C3H3(309)+C4H8(57)=C#CC(38)+C4H7(52) 6.640e+12 -0.047 1.024

915.

⇔

Disproportionation

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+7.2	+7.1	+7.1	+7.1

Arrhenius(A=(6.90195e+07,'m^3/(mol*s)'), n=-0.233333, Ea=(-0.181307,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [C_pri_rad;Cmethyl_Csrad] for rate rule [C_rad/H2/Ct;Cmethyl_Csrad] Multiplied by reaction path degeneracy 6""")

H298 (kcal/mol) = -66.85
S298 (cal/mol*K) = -13.83
G298 (kcal/mol) = -62.73

! Template reaction: Disproportionation ! Flux pairs: C3H3(309), C#CC(38); C4H8(144), C4H7(52); ! Estimated using template [C_pri_rad;Cmethyl_Csrad] for rate rule [C_rad/H2/Ct;Cmethyl_Csrad] ! Multiplied by reaction path degeneracy 6 C3H3(309)+C4H8(144)=C#CC(38)+C4H7(52) 6.902e+13 -0.233 -0.043

916.

⇔

H_Abstraction

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	-2.8	+1.7	+3.6	+4.6

Arrhenius(A=(0.00837,'cm^3/(mol*s)'), n=4.34, Ea=(61.9232,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [C/H3/Ct;C_rad/H/CdCs] Multiplied by reaction path degeneracy 3""")

H298 (kcal/mol) = 4.31
S298 (cal/mol*K) = 3.26
G298 (kcal/mol) = 3.34

! Template reaction: H_Abstraction ! Flux pairs: C4H7(52), C4H8(27); C#CC(38), C3H3(309); ! Exact match found for rate rule [C/H3/Ct;C_rad/H/CdCs] ! Multiplied by reaction path degeneracy 3 C#CC(38)+C4H7(52)=C3H3(309)+C4H8(27) 8.370e-03 4.340 14.800

917.

⇔

H_Abstraction

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	-0.0	+2.9	+4.2	+5.1

Arrhenius(A=(0.000508,'cm^3/(mol*s)'), n=4.59, Ea=(29.9574,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Estimated using template [C/H2/Cd\H_Cd\H2/Cs\H3;Y_rad] for rate rule [C/H2/Cd\H_Cd\H2/Cs\H3;Ct_rad/Ct] Multiplied by reaction path degeneracy 2""")

H298 (kcal/mol) = -47.61
S298 (cal/mol*K) = -5.08
G298 (kcal/mol) = -46.10

! Template reaction: H_Abstraction ! Flux pairs: C4H8(27), C4H7(52); C3H3(310), C#CC(38); ! Estimated using template [C/H2/Cd\H_Cd\H2/Cs\H3;Y_rad] for rate rule [C/H2/Cd\H_Cd\H2/Cs\H3;Ct_rad/Ct] ! Multiplied by reaction path degeneracy 2 C3H3(310)+C4H8(27)=C#CC(38)+C4H7(52) 5.080e-04 4.590 7.160

918.

⇔

R_Addition_MultipleBond

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	-1.6	+2.4	+3.9	+4.7

Arrhenius(A=(25400,'cm^3/(mol*s)'), n=2.41, Ea=(62.1324,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [Ct-Cs_Ct-H;CsJ-CdCsH]""")

H298 (kcal/mol) = -8.11
S298 (cal/mol*K) = -34.61
G298 (kcal/mol) = 2.20

! Template reaction: R_Addition_MultipleBond ! Flux pairs: C4H7(52), C7H11(337); C#CC(38), C7H11(337); ! Exact match found for rate rule [Ct-Cs_Ct-H;CsJ-CdCsH] C#CC(38)+C4H7(52)=C7H11(337) 2.540e+04 2.410 14.850

919.

⇔

R_Addition_MultipleBond

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	-0.8	+2.8	+4.2	+5.0

Arrhenius(A=(32700,'cm^3/(mol*s)'), n=2.41, Ea=(55.438,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [Ct-H_Ct-Cs;CsJ-CdCsH]""")

H298 (kcal/mol) = -9.73
S298 (cal/mol*K) = -33.16
G298 (kcal/mol) = 0.15

! Template reaction: R_Addition_MultipleBond ! Flux pairs: C4H7(52), C7H11(338); C#CC(38), C7H11(338); ! Exact match found for rate rule [Ct-H_Ct-Cs;CsJ-CdCsH] C#CC(38)+C4H7(52)=C7H11(338) 3.270e+04 2.410 13.250

920.

⇔

1,4_Linear_birad_scission

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+13.0	+13.0	+13.0	+13.0

Arrhenius(A=(1e+13,'s^-1'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [RJJ] Multiplied by reaction path degeneracy 2""")

H298 (kcal/mol) = -54.59
S298 (cal/mol*K) = 17.04
G298 (kcal/mol) = -59.67

! Template reaction: 1,4_Linear_birad_scission ! Flux pairs: C7H11(339), C4H7(52); C7H11(339), C#CC(38); ! Exact match found for rate rule [RJJ] ! Multiplied by reaction path degeneracy 2 C7H11(339)=C#CC(38)+C4H7(52) 1.000e+13 0.000 0.000

921.

⇔

1,4_Linear_birad_scission

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+13.0	+13.0	+13.0	+13.0

Arrhenius(A=(1e+13,'s^-1'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [RJJ] Multiplied by reaction path degeneracy 2""")

H298 (kcal/mol) = -56.21
S298 (cal/mol*K) = 18.49
G298 (kcal/mol) = -61.72

! Template reaction: 1,4_Linear_birad_scission ! Flux pairs: C7H11(340), C4H7(52); C7H11(340), C#CC(38); ! Exact match found for rate rule [RJJ] ! Multiplied by reaction path degeneracy 2 C7H11(340)=C#CC(38)+C4H7(52) 1.000e+13 0.000 0.000

922.

⇔

1,4_Linear_birad_scission

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+13.3	+13.3	+13.3	+13.3

Arrhenius(A=(2e+13,'s^-1'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [RJJ] Multiplied by reaction path degeneracy 4""")

H298 (kcal/mol) = -55.25
S298 (cal/mol*K) = 21.60
G298 (kcal/mol) = -61.69

! Template reaction: 1,4_Linear_birad_scission ! Flux pairs: C7H11(341), C4H7(52); C7H11(341), C#CC(38); ! Exact match found for rate rule [RJJ] ! Multiplied by reaction path degeneracy 4 C7H11(341)=C#CC(38)+C4H7(52) 2.000e+13 0.000 0.000

923.

⇔

1,4_Linear_birad_scission

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+13.3	+13.3	+13.3	+13.3

Arrhenius(A=(2e+13,'s^-1'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [RJJ] Multiplied by reaction path degeneracy 4""")

H298 (kcal/mol) = -57.87
S298 (cal/mol*K) = 23.05
G298 (kcal/mol) = -64.74

! Template reaction: 1,4_Linear_birad_scission ! Flux pairs: C7H11(342), C4H7(52); C7H11(342), C#CC(38); ! Exact match found for rate rule [RJJ] ! Multiplied by reaction path degeneracy 4 C7H11(342)=C#CC(38)+C4H7(52) 2.000e+13 0.000 0.000

924.

⇔

Disproportionation

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+6.3	+6.3	+6.3	+6.3

Arrhenius(A=(2.0089e+06,'m^3/(mol*s)'), n=0, Ea=(-0.181307,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [C_pri_rad;C/H2/Nd_Csrad] for rate rule [C_rad/H2/Ct;C/H2/Nd_Csrad] Multiplied by reaction path degeneracy 2""")

H298 (kcal/mol) = -69.50
S298 (cal/mol*K) = -13.50
G298 (kcal/mol) = -65.48

! Template reaction: Disproportionation ! Flux pairs: C3H3(309), C#CC(38); C4H8(145), C4H7(52); ! Estimated using template [C_pri_rad;C/H2/Nd_Csrad] for rate rule [C_rad/H2/Ct;C/H2/Nd_Csrad] ! Multiplied by reaction path degeneracy 2 C3H3(309)+C4H8(145)=C#CC(38)+C4H7(52) 2.009e+12 0.000 -0.043

925.

⇔

H_Abstraction

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	-0.9	+2.5	+4.0	+4.9

Arrhenius(A=(0.004434,'cm^3/(mol*s)'), n=4.34, Ea=(41.0032,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Estimated using template [C/H3/Cd;C_rad/H2/Ct] for rate rule [C/H3/Cd\H_Cd\H\Cs;C_rad/H2/Ct] Multiplied by reaction path degeneracy 6""")

H298 (kcal/mol) = -1.20
S298 (cal/mol*K) = -0.67
G298 (kcal/mol) = -1.00

! Template reaction: H_Abstraction ! Flux pairs: C4H8(43), C4H7(52); C3H3(309), C#CC(38); ! Estimated using template [C/H3/Cd;C_rad/H2/Ct] for rate rule [C/H3/Cd\H_Cd\H\Cs;C_rad/H2/Ct] ! Multiplied by reaction path degeneracy 6 C4H8(43)+C3H3(309)=C#CC(38)+C4H7(52) 4.434e-03 4.340 9.800

926.

⇔

H_Abstraction

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+2.9	+5.2	+6.3	+7.0

H298 (kcal/mol) = -44.50
S298 (cal/mol*K) = -2.49
G298 (kcal/mol) = -43.76

! Template reaction: H_Abstraction ! Flux pairs: C4H8(43), C4H7(52); C3H3(310), C#CC(38); ! Estimated using template [C/H3/Cd\H_Cd\H\Cs;Y_rad] for rate rule [C/H3/Cd\H_Cd\H\Cs;Ct_rad/Ct] ! Multiplied by reaction path degeneracy 6 C4H8(43)+C3H3(310)=C#CC(38)+C4H7(52) 5.838e+00 3.867 5.322

927.

⇔

R_Addition_MultipleBond

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	-0.9	+3.1	+4.6	+5.5

Arrhenius(A=(146000,'cm^3/(mol*s)'), n=2.41, Ea=(63.1366,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [Ct-Cs_Ct-H;CsJ-CdHH]""")

H298 (kcal/mol) = -8.97
S298 (cal/mol*K) = -31.02
G298 (kcal/mol) = 0.27

! Template reaction: R_Addition_MultipleBond ! Flux pairs: C4H7(52), C7H11(343); C#CC(38), C7H11(343); ! Exact match found for rate rule [Ct-Cs_Ct-H;CsJ-CdHH] C#CC(38)+C4H7(52)=C7H11(343) 1.460e+05 2.410 15.090

928.

⇔

R_Addition_MultipleBond

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	-0.1	+3.2	+4.5	+5.2

Arrhenius(A=(267000,'cm^3/(mol*s)'), n=2.15, Ea=(51.4632,'kJ/mol'), T0=(1,'K'), comment="""Ct-H_Ct-Cs;CsJ-CdHH from training reaction 34 Exact match found for rate rule [Ct-H_Ct-Cs;CsJ-CdHH]""")

H298 (kcal/mol) = -10.59
S298 (cal/mol*K) = -29.57
G298 (kcal/mol) = -1.78

! Template reaction: R_Addition_MultipleBond ! Flux pairs: C4H7(52), C7H11(344); C#CC(38), C7H11(344); ! Ct-H_Ct-Cs;CsJ-CdHH from training reaction 34 ! Exact match found for rate rule [Ct-H_Ct-Cs;CsJ-CdHH] C#CC(38)+C4H7(52)=C7H11(344) 2.670e+05 2.150 12.300

929.

⇔

1,4_Linear_birad_scission

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+13.0	+13.0	+13.0	+13.0

Arrhenius(A=(1e+13,'s^-1'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [RJJ] Multiplied by reaction path degeneracy 2""")

H298 (kcal/mol) = -55.25
S298 (cal/mol*K) = 21.90
G298 (kcal/mol) = -61.78

! Template reaction: 1,4_Linear_birad_scission ! Flux pairs: C7H11(345), C4H7(52); C7H11(345), C#CC(38); ! Exact match found for rate rule [RJJ] ! Multiplied by reaction path degeneracy 2 C7H11(345)=C#CC(38)+C4H7(52) 1.000e+13 0.000 0.000

930.

⇔

1,4_Linear_birad_scission

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+13.0	+13.0	+13.0	+13.0

Arrhenius(A=(1e+13,'s^-1'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [RJJ] Multiplied by reaction path degeneracy 2""")

H298 (kcal/mol) = -57.87
S298 (cal/mol*K) = 23.35
G298 (kcal/mol) = -64.83

! Template reaction: 1,4_Linear_birad_scission ! Flux pairs: C7H11(346), C4H7(52); C7H11(346), C#CC(38); ! Exact match found for rate rule [RJJ] ! Multiplied by reaction path degeneracy 2 C7H11(346)=C#CC(38)+C4H7(52) 1.000e+13 0.000 0.000

936.

⇔

1,4_Linear_birad_scission

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+13.0	+13.0	+13.0	+13.0

Arrhenius(A=(1e+13,'s^-1'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [RJJ] Multiplied by reaction path degeneracy 2""")

H298 (kcal/mol) = -41.40
S298 (cal/mol*K) = 24.53
G298 (kcal/mol) = -48.71

! Template reaction: 1,4_Linear_birad_scission ! Flux pairs: C6H10(347), C3H6(18); C6H10(347), C#CC(38); ! Exact match found for rate rule [RJJ] ! Multiplied by reaction path degeneracy 2 C6H10(347)=C#CC(38)+C3H6(18) 1.000e+13 0.000 0.000

937.

⇔

1,4_Linear_birad_scission

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+13.0	+13.0	+13.0	+13.0

Arrhenius(A=(1e+13,'s^-1'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [RJJ] Multiplied by reaction path degeneracy 2""")

H298 (kcal/mol) = -43.02
S298 (cal/mol*K) = 25.98
G298 (kcal/mol) = -50.77

! Template reaction: 1,4_Linear_birad_scission ! Flux pairs: C6H10(348), C3H6(18); C6H10(348), C#CC(38); ! Exact match found for rate rule [RJJ] ! Multiplied by reaction path degeneracy 2 C6H10(348)=C#CC(38)+C3H6(18) 1.000e+13 0.000 0.000

938.

⇔

1,4_Linear_birad_scission

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+13.0	+13.0	+13.0	+13.0

Arrhenius(A=(1e+13,'s^-1'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [RJJ] Multiplied by reaction path degeneracy 2""")

H298 (kcal/mol) = -42.06
S298 (cal/mol*K) = 28.63
G298 (kcal/mol) = -50.59

! Template reaction: 1,4_Linear_birad_scission ! Flux pairs: C6H10(349), C3H6(18); C6H10(349), C#CC(38); ! Exact match found for rate rule [RJJ] ! Multiplied by reaction path degeneracy 2 C6H10(349)=C#CC(38)+C3H6(18) 1.000e+13 0.000 0.000

939.

⇔

1,4_Linear_birad_scission

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+13.0	+13.0	+13.0	+13.0

Arrhenius(A=(1e+13,'s^-1'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [RJJ] Multiplied by reaction path degeneracy 2""")

H298 (kcal/mol) = -44.68
S298 (cal/mol*K) = 30.08
G298 (kcal/mol) = -53.65

! Template reaction: 1,4_Linear_birad_scission ! Flux pairs: C6H10(350), C3H6(18); C6H10(350), C#CC(38); ! Exact match found for rate rule [RJJ] ! Multiplied by reaction path degeneracy 2 C6H10(350)=C#CC(38)+C3H6(18) 1.000e+13 0.000 0.000

940.

⇔

Disproportionation

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+5.2	+5.5	+5.7	+5.8

H298 (kcal/mol) = -68.46
S298 (cal/mol*K) = -10.71
G298 (kcal/mol) = -65.27

! Template reaction: Disproportionation ! Flux pairs: C3H6(20), C3H7(19); C3H5(32), C#CC(38); ! Estimated using average of templates [Y_rad_birad_trirad_quadrad;Cd_Cdrad] + [Y_rad;CH_d_Rrad] for rate rule [Y_rad;Cd_Cdrad] C3H5(32)+C3H6(20)=C#CC(38)+C3H7(19) 6.474e+10 0.321 1.090

941.

⇔

Disproportionation

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+5.5	+5.8	+6.0	+6.1

H298 (kcal/mol) = -66.26
S298 (cal/mol*K) = -11.13
G298 (kcal/mol) = -62.95

! Template reaction: Disproportionation ! Flux pairs: C3H6(20), C3H7(19); C3H5(39), C#CC(38); ! Estimated using average of templates [Y_rad_birad_trirad_quadrad;Cd_Cdrad] + [Y_rad;CH_d_Rrad] for rate rule [Y_rad;Cd_Cdrad] ! Multiplied by reaction path degeneracy 2 C3H5(39)+C3H6(20)=C#CC(38)+C3H7(19) 1.295e+11 0.321 1.090

942.

⇔

H_Abstraction

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+0.9	+3.4	+4.5	+5.2

Arrhenius(A=(0.00315,'cm^3/(mol*s)'), n=4.34, Ea=(22.1752,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Estimated using template [C/H3/Ct;C_rad/H/NonDeC] for rate rule [C/H3/Ct;C_rad/H/Cs\H3/Cs\H3] Multiplied by reaction path degeneracy 3""")

H298 (kcal/mol) = -9.05
S298 (cal/mol*K) = -4.21
G298 (kcal/mol) = -7.79

! Template reaction: H_Abstraction ! Flux pairs: C3H7(19), CCC(10); C#CC(38), C3H3(309); ! Estimated using template [C/H3/Ct;C_rad/H/NonDeC] for rate rule [C/H3/Ct;C_rad/H/Cs\H3/Cs\H3] ! Multiplied by reaction path degeneracy 3 C#CC(38)+C3H7(19)=CCC(10)+C3H3(309) 3.150e-03 4.340 5.300

943.

⇔

H_Abstraction

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+6.1	+6.1	+6.1	+6.1

H298 (kcal/mol) = -34.25
S298 (cal/mol*K) = 2.40
G298 (kcal/mol) = -34.97

! Template reaction: H_Abstraction ! Flux pairs: CCC(10), C3H7(19); C3H3(310), C#CC(38); ! Estimated using template [C/H2/NonDeC;Ct_rad] for rate rule [C/H2/Cs\H3/Cs\H3;Ct_rad/Ct] ! Multiplied by reaction path degeneracy 2 CCC(10)+C3H3(310)=C#CC(38)+C3H7(19) 1.210e+12 0.000 0.000

944.

⇔

R_Addition_MultipleBond

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+1.5	+3.7	+4.7	+5.2

Arrhenius(A=(11300,'cm^3/(mol*s)'), n=2.41, Ea=(29.4554,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [Ct-Cs_Ct-H;CsJ-CsCsH]""")

H298 (kcal/mol) = -20.68
S298 (cal/mol*K) = -38.99
G298 (kcal/mol) = -9.06

! Template reaction: R_Addition_MultipleBond ! Flux pairs: C3H7(19), C6H11(351); C#CC(38), C6H11(351); ! Exact match found for rate rule [Ct-Cs_Ct-H;CsJ-CsCsH] C#CC(38)+C3H7(19)=C6H11(351) 1.130e+04 2.410 7.040

945.

⇔

R_Addition_MultipleBond

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+2.3	+4.2	+5.0	+5.5

Arrhenius(A=(14500,'cm^3/(mol*s)'), n=2.41, Ea=(22.761,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [Ct-H_Ct-Cs;CsJ-CsCsH]""")

H298 (kcal/mol) = -23.30
S298 (cal/mol*K) = -37.54
G298 (kcal/mol) = -12.11

! Template reaction: R_Addition_MultipleBond ! Flux pairs: C3H7(19), C6H11(352); C#CC(38), C6H11(352); ! Exact match found for rate rule [Ct-H_Ct-Cs;CsJ-CsCsH] C#CC(38)+C3H7(19)=C6H11(352) 1.450e+04 2.410 5.440

948.

⇔

1,4_Linear_birad_scission

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+13.0	+13.0	+13.0	+13.0

Arrhenius(A=(1e+13,'s^-1'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [RJJ] Multiplied by reaction path degeneracy 2""")

H298 (kcal/mol) = -35.57
S298 (cal/mol*K) = 31.16
G298 (kcal/mol) = -44.86

! Template reaction: 1,4_Linear_birad_scission ! Flux pairs: C6H8(353), C#CC(38); C6H8(353), C#CC(38); ! Exact match found for rate rule [RJJ] ! Multiplied by reaction path degeneracy 2 C6H8(353)=C#CC(38)+C#CC(38) 1.000e+13 0.000 0.000

949.

⇔

1,4_Linear_birad_scission

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+13.0	+13.0	+13.0	+13.0

Arrhenius(A=(1e+13,'s^-1'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [RJJ] Multiplied by reaction path degeneracy 2""")

H298 (kcal/mol) = -37.54
S298 (cal/mol*K) = 31.54
G298 (kcal/mol) = -46.94

! Template reaction: 1,4_Linear_birad_scission ! Flux pairs: C6H8(354), C#CC(38); C6H8(354), C#CC(38); ! Exact match found for rate rule [RJJ] ! Multiplied by reaction path degeneracy 2 C6H8(354)=C#CC(38)+C#CC(38) 1.000e+13 0.000 0.000

950.

⇔

1,4_Linear_birad_scission

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+13.0	+13.0	+13.0	+13.0

Arrhenius(A=(1e+13,'s^-1'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [RJJ] Multiplied by reaction path degeneracy 2""")

H298 (kcal/mol) = -39.51
S298 (cal/mol*K) = 34.68
G298 (kcal/mol) = -49.85

! Template reaction: 1,4_Linear_birad_scission ! Flux pairs: C6H8(355), C#CC(38); C6H8(355), C#CC(38); ! Exact match found for rate rule [RJJ] ! Multiplied by reaction path degeneracy 2 C6H8(355)=C#CC(38)+C#CC(38) 1.000e+13 0.000 0.000

953.

⇔

R_Recombination

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+7.3	+7.3	+7.3	+7.3

Arrhenius(A=(1.14178e+07,'m^3/(mol*s)'), n=0.0622222, Ea=(-1.02276,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [Y_rad;H_rad]""")

H298 (kcal/mol) = -88.20
S298 (cal/mol*K) = -25.66
G298 (kcal/mol) = -80.55

! Template reaction: R_Recombination ! Flux pairs: C3H4(357), C3H5(39); H(6), C3H5(39); ! Estimated using an average for rate rule [Y_rad;H_rad] H(6)+C3H4(357)=C3H5(39) 1.142e+13 0.062 -0.244

954.

⇔

R_Recombination

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+7.3	+7.3	+7.3	+7.3

Arrhenius(A=(1.14178e+07,'m^3/(mol*s)'), n=0.0622222, Ea=(-1.02276,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [Y_rad;H_rad]""")

H298 (kcal/mol) = -111.20
S298 (cal/mol*K) = -28.81
G298 (kcal/mol) = -102.61

! Template reaction: R_Recombination ! Flux pairs: C3H4(42), C3H5(39); H(6), C3H5(39); ! Estimated using an average for rate rule [Y_rad;H_rad] C3H4(42)+H(6)=C3H5(39) 1.142e+13 0.062 -0.244

956.

⇔

H_Abstraction

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+3.3	+5.2	+5.9	+6.3

Arrhenius(A=(6.02e+10,'cm^3/(mol*s)','*|/',3), n=0.7, Ea=(31.9239,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""Estimated using template [Cd/H/NonDeC;Y_1centerbirad] for rate rule [Cd/H/NonDeC;CH2_triplet]""")

H298 (kcal/mol) = -1.77
S298 (cal/mol*K) = 1.54
G298 (kcal/mol) = -2.23

! Template reaction: H_Abstraction ! Flux pairs: CH2(7), CH3(4); C3H6(18), C3H5(39); ! Estimated using template [Cd/H/NonDeC;Y_1centerbirad] for rate rule [Cd/H/NonDeC;CH2_triplet] CH2(7)+C3H6(18)=C3H5(39)+CH3(4) 6.020e+10 0.700 7.630

957.

⇔

H_Abstraction

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	-2.2	+2.1	+3.6	+4.5

H298 (kcal/mol) = 6.39
S298 (cal/mol*K) = -0.51
G298 (kcal/mol) = 6.54

! Template reaction: H_Abstraction ! Flux pairs: CH3(4), C(3); C3H5(39), C3H4(42); ! Exact match found for rate rule [X_H;C_methyl] ! Multiplied by reaction path degeneracy 2 C3H5(39)+CH3(4)=C3H4(42)+C(3) 1.620e+06 1.870 17.153

958.

⇔

R_Recombination

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+7.3	+7.3	+7.3	+7.3

Arrhenius(A=(1.90132e+07,'m^3/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [C_methyl;Cd_rad] for rate rule [C_methyl;Cd_rad/NonDe]""")

H298 (kcal/mol) = -100.24
S298 (cal/mol*K) = -42.00
G298 (kcal/mol) = -87.72

! Template reaction: R_Recombination ! Flux pairs: CH3(4), C4H8(358); C3H5(39), C4H8(358); ! Estimated using template [C_methyl;Cd_rad] for rate rule [C_methyl;Cd_rad/NonDe] C3H5(39)+CH3(4)=C4H8(358) 1.901e+13 0.000 0.000

961.

⇔

H_Abstraction

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+1.9	+4.5	+5.7	+6.5

Arrhenius(A=(7.65434e-10,'m^3/(mol*s)'), n=4.9, Ea=(21.171,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [C/H3/Cs\H3;Y_rad] Multiplied by reaction path degeneracy 6""")

H298 (kcal/mol) = -10.10
S298 (cal/mol*K) = 3.40
G298 (kcal/mol) = -11.11

! Template reaction: H_Abstraction ! Flux pairs: ethane(1), C2H5(5); C3H4(42), C3H5(39); ! Estimated using an average for rate rule [C/H3/Cs\H3;Y_rad] ! Multiplied by reaction path degeneracy 6 C3H4(42)+ethane(1)=C3H5(39)+C2H5(5) 7.654e-04 4.900 5.060

962.

⇔

R_Recombination

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+7.4	+7.4	+7.4	+7.4

Arrhenius(A=(5.88792e+06,'m^3/(mol*s)'), n=0.19425, Ea=(-1.17047,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [C_rad/H2/Cs;Y_rad] for rate rule [C_rad/H2/Cs;Cd_rad/NonDe]""")

H298 (kcal/mol) = -98.70
S298 (cal/mol*K) = -44.32
G298 (kcal/mol) = -85.50

! Template reaction: R_Recombination ! Flux pairs: C2H5(5), C5H10(359); C3H5(39), C5H10(359); ! Estimated using template [C_rad/H2/Cs;Y_rad] for rate rule [C_rad/H2/Cs;Cd_rad/NonDe] C3H5(39)+C2H5(5)=C5H10(359) 5.888e+12 0.194 -0.280

964.

⇔

H_Abstraction

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+0.6	+4.1	+5.4	+6.1

H298 (kcal/mol) = 6.99
S298 (cal/mol*K) = 5.20
G298 (kcal/mol) = 5.44

! Template reaction: H_Abstraction ! Flux pairs: H(6), H2(12); C3H5(39), C3H4(42); ! Exact match found for rate rule [X_H;H_rad] ! Multiplied by reaction path degeneracy 2 C3H5(39)+H(6)=C3H4(42)+H2(12) 4.800e+08 1.500 13.946

965.

⇔

Disproportionation

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+6.7	+6.6	+6.6	+6.6

H298 (kcal/mol) = -52.17
S298 (cal/mol*K) = -5.65
G298 (kcal/mol) = -50.49

! Template reaction: Disproportionation ! Flux pairs: C3H4(357), C3H5(39); C2H5(5), C2H4(8); ! Estimated using an average for rate rule [Y_rad;Cmethyl_Csrad] ! Multiplied by reaction path degeneracy 3 C2H5(5)+C3H4(357)=C3H5(39)+C2H4(8) 1.668e+13 -0.192 -0.001

966.

⇔

Disproportionation

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+6.7	+6.6	+6.6	+6.6

H298 (kcal/mol) = -75.17
S298 (cal/mol*K) = -8.79
G298 (kcal/mol) = -72.55

! Template reaction: Disproportionation ! Flux pairs: C3H4(42), C3H5(39); C2H5(5), C2H4(8); ! Estimated using an average for rate rule [Y_rad;Cmethyl_Csrad] ! Multiplied by reaction path degeneracy 3 C3H4(42)+C2H5(5)=C3H5(39)+C2H4(8) 1.668e+13 -0.192 -0.001

967.

⇔

R_Addition_MultipleBond

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+4.0	+5.1	+5.6	+6.0

Arrhenius(A=(15180,'cm^3/(mol*s)'), n=2.41, Ea=(6.65256,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [Cds-HH_Cds-HH;CdsJ-Cs] Multiplied by reaction path degeneracy 2""")

H298 (kcal/mol) = -33.63
S298 (cal/mol*K) = -33.50
G298 (kcal/mol) = -23.65

! Template reaction: R_Addition_MultipleBond ! Flux pairs: C2H4(8), C5H9(360); C3H5(39), C5H9(360); ! Exact match found for rate rule [Cds-HH_Cds-HH;CdsJ-Cs] ! Multiplied by reaction path degeneracy 2 C3H5(39)+C2H4(8)=C5H9(360) 1.518e+04 2.410 1.590

968.

⇔

Disproportionation

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+6.9	+6.8	+6.7	+6.7

Arrhenius(A=(6.9e+13,'cm^3/(mol*s)','*|/',1.1), n=-0.35, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""Estimated using template [C_rad/H2/Cs;Cmethyl_Rrad] for rate rule [C_rad/H2/Cs;Cmethyl_Cdrad] Multiplied by reaction path degeneracy 3""")

H298 (kcal/mol) = -63.82
S298 (cal/mol*K) = -11.94
G298 (kcal/mol) = -60.26

! Template reaction: Disproportionation ! Flux pairs: C3H7(14), CCC(10); C3H5(39), C3H4(356); ! Estimated using template [C_rad/H2/Cs;Cmethyl_Rrad] for rate rule [C_rad/H2/Cs;Cmethyl_Cdrad] ! Multiplied by reaction path degeneracy 3 C3H5(39)+C3H7(14)=CCC(10)+C3H4(356) 6.900e+13 -0.350 0.000

969.

⇔

Disproportionation

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+5.9	+6.2	+6.5	+6.7

H298 (kcal/mol) = -66.26
S298 (cal/mol*K) = -11.13
G298 (kcal/mol) = -62.95

! Template reaction: Disproportionation ! Flux pairs: C3H7(14), CCC(10); C3H5(39), C#CC(38); ! Estimated using template [Cs_rad;CH_d_Rrad] for rate rule [C_rad/H2/Cs;Cd_Cdrad] ! Multiplied by reaction path degeneracy 2 C3H5(39)+C3H7(14)=C#CC(38)+CCC(10) 2.277e+06 1.870 -1.110

971.

⇔

H_Abstraction

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	-1.1	+2.3	+3.8	+4.7

Arrhenius(A=(0.00256,'cm^3/(mol*s)'), n=4.34, Ea=(40.5848,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [Cd/H/NonDeC;C_rad/H2/Cs] Multiplied by reaction path degeneracy 2""")

H298 (kcal/mol) = 7.90
S298 (cal/mol*K) = -0.23
G298 (kcal/mol) = 7.97

! Template reaction: H_Abstraction ! Flux pairs: C3H6(21), C3H7(14); C3H6(18), C3H5(39); ! Exact match found for rate rule [Cd/H/NonDeC;C_rad/H2/Cs] ! Multiplied by reaction path degeneracy 2 C3H6(18)+C3H6(21)=C3H5(39)+C3H7(14) 2.560e-03 4.340 9.700

972.

⇔

H_Abstraction

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+1.9	+4.1	+5.2	+6.0

Arrhenius(A=(1.866e-10,'m^3/(mol*s)'), n=4.87, Ea=(14.644,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [C/H3/Cs\H2\Cs;Y_rad] Multiplied by reaction path degeneracy 6""")

H298 (kcal/mol) = -10.10
S298 (cal/mol*K) = 3.40
G298 (kcal/mol) = -11.11

! Template reaction: H_Abstraction ! Flux pairs: CCC(10), C3H7(14); C3H4(42), C3H5(39); ! Estimated using an average for rate rule [C/H3/Cs\H2\Cs;Y_rad] ! Multiplied by reaction path degeneracy 6 C3H4(42)+CCC(10)=C3H5(39)+C3H7(14) 1.866e-04 4.870 3.500

973.

⇔

R_Recombination

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+7.4	+7.4	+7.4	+7.4

Arrhenius(A=(5.88792e+06,'m^3/(mol*s)'), n=0.19425, Ea=(-1.17047,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [C_rad/H2/Cs;Y_rad] for rate rule [C_rad/H2/Cs;Cd_rad/NonDe]""")

H298 (kcal/mol) = -98.70
S298 (cal/mol*K) = -44.32
G298 (kcal/mol) = -85.50

! Template reaction: R_Recombination ! Flux pairs: C3H7(14), C6H12(361); C3H5(39), C6H12(361); ! Estimated using template [C_rad/H2/Cs;Y_rad] for rate rule [C_rad/H2/Cs;Cd_rad/NonDe] C3H5(39)+C3H7(14)=C6H12(361) 5.888e+12 0.194 -0.280

976.

⇔

H_Abstraction

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+1.6	+4.2	+5.4	+6.1

Arrhenius(A=(7.07303e-05,'m^3/(mol*s)'), n=3.34571, Ea=(31.5859,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [Cd/H/NonDeC;Y_rad] Multiplied by reaction path degeneracy 2""")

H298 (kcal/mol) = -2.20
S298 (cal/mol*K) = 1.80
G298 (kcal/mol) = -2.74

! Template reaction: H_Abstraction ! Flux pairs: C2H2(26), C2H3(13); C3H6(18), C3H5(39); ! Estimated using an average for rate rule [Cd/H/NonDeC;Y_rad] ! Multiplied by reaction path degeneracy 2 C3H6(18)+C2H2(26)=C3H5(39)+C2H3(13) 7.073e+01 3.346 7.549

977.

⇔

H_Abstraction

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	-0.9	+3.2	+4.8	+5.8

H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 2.75
G298 (kcal/mol) = -0.82

! Template reaction: H_Abstraction ! Flux pairs: C2H4(8), C2H3(13); C3H4(42), C3H5(39); ! Estimated using template [Cd_pri;Y_rad] for rate rule [Cd/H2/NonDeC;Y_rad] ! Multiplied by reaction path degeneracy 4 C3H4(42)+C2H4(8)=C3H5(39)+C2H3(13) 7.802e+03 2.881 15.083

978.

⇔

R_Recombination

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+7.9	+7.9	+7.9	+7.9

Arrhenius(A=(7.23e+13,'cm^3/(mol*s)','+|-',1.2e+13), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), comment="""Estimated using template [Cd_pri_rad;Cd_rad] for rate rule [Cd_pri_rad;Cd_rad/NonDe]""")

H298 (kcal/mol) = -115.18
S298 (cal/mol*K) = -47.00
G298 (kcal/mol) = -101.18

! Template reaction: R_Recombination ! Flux pairs: C2H3(13), C5H8(362); C3H5(39), C5H8(362); ! Estimated using template [Cd_pri_rad;Cd_rad] for rate rule [Cd_pri_rad;Cd_rad/NonDe] C3H5(39)+C2H3(13)=C5H8(362) 7.230e+13 0.000 0.000

979.

⇔

Disproportionation

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+5.5	+5.8	+6.0	+6.1

H298 (kcal/mol) = -53.85
S298 (cal/mol*K) = -6.83
G298 (kcal/mol) = -51.82

! Template reaction: Disproportionation ! Flux pairs: C3H4(357), C3H5(39); C2H3(13), C#C(25); ! Estimated using average of templates [Y_rad_birad_trirad_quadrad;Cd_Cdrad] + [Y_rad;CH_d_Rrad] for rate rule [Y_rad;Cd_Cdrad] ! Multiplied by reaction path degeneracy 2 C2H3(13)+C3H4(357)=C3H5(39)+C#C(25) 1.295e+11 0.321 1.090

980.

⇔

Disproportionation

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+5.5	+5.8	+6.0	+6.1

H298 (kcal/mol) = -76.85
S298 (cal/mol*K) = -9.98
G298 (kcal/mol) = -73.88

! Template reaction: Disproportionation ! Flux pairs: C3H4(42), C3H5(39); C2H3(13), C#C(25); ! Estimated using average of templates [Y_rad_birad_trirad_quadrad;Cd_Cdrad] + [Y_rad;CH_d_Rrad] for rate rule [Y_rad;Cd_Cdrad] ! Multiplied by reaction path degeneracy 2 C3H4(42)+C2H3(13)=C3H5(39)+C#C(25) 1.295e+11 0.321 1.090

981.

⇔

H_Abstraction

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+6.1	+6.1	+6.1	+6.1

Arrhenius(A=(1.21e+12,'cm^3/(mol*s)','*|/',5), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""Estimated using template [Cd/H/NonDeC;Ct_rad] for rate rule [Cd/H/NonDeC;Ct_rad/Ct]""")

H298 (kcal/mol) = -23.70
S298 (cal/mol*K) = -1.68
G298 (kcal/mol) = -23.20

! Template reaction: H_Abstraction ! Flux pairs: C2H(31), C#C(25); C3H6(18), C3H5(39); ! Estimated using template [Cd/H/NonDeC;Ct_rad] for rate rule [Cd/H/NonDeC;Ct_rad/Ct] C2H(31)+C3H6(18)=C3H5(39)+C#C(25) 1.210e+12 0.000 0.000

982.

⇔

R_Addition_MultipleBond

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+4.0	+5.3	+5.9	+6.3

Arrhenius(A=(48600,'cm^3/(mol*s)'), n=2.41, Ea=(11.4223,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [Ct-H_Ct-H;CdsJ-Cs] Multiplied by reaction path degeneracy 2""")

H298 (kcal/mol) = -38.33
S298 (cal/mol*K) = -37.02
G298 (kcal/mol) = -27.30

! Template reaction: R_Addition_MultipleBond ! Flux pairs: C#C(25), C5H7(363); C3H5(39), C5H7(363); ! Exact match found for rate rule [Ct-H_Ct-H;CdsJ-Cs] ! Multiplied by reaction path degeneracy 2 C3H5(39)+C#C(25)=C5H7(363) 4.860e+04 2.410 2.730

984.

⇔

H_Abstraction

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+2.4	+4.2	+5.2	+5.8

Arrhenius(A=(6.94875e-10,'m^3/(mol*s)'), n=4.605, Ea=(7.9496,'kJ/mol'), T0=(1,'K'), comment="""Estimated using average of templates [C_pri;Cd_Cd\H2_rad/Cs] + [C/H3/OneDe;Cd_rad/NonDeC] for rate rule [C/H3/OneDe;Cd_Cd\H2_rad/Cs] Multiplied by reaction path degeneracy 3""")

H298 (kcal/mol) = -27.40
S298 (cal/mol*K) = -1.02
G298 (kcal/mol) = -27.10

! Template reaction: H_Abstraction ! Flux pairs: C3H5(32), C3H4(41); C3H5(39), C3H6(18); ! Estimated using average of templates [C_pri;Cd_Cd\H2_rad/Cs] + [C/H3/OneDe;Cd_rad/NonDeC] for rate rule [C/H3/OneDe;Cd_Cd\H2_rad/Cs] ! Multiplied by reaction path degeneracy 3 C3H5(32)+C3H5(39)=C3H4(41)+C3H6(18) 6.949e-04 4.605 1.900

985.

⇔

H_Abstraction

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+2.3	+4.2	+5.2	+5.8

Arrhenius(A=(1.89281e-09,'m^3/(mol*s)'), n=4.48, Ea=(10.0625,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [X_H;Cd_Cd\H2_rad/Cs] Multiplied by reaction path degeneracy 3""")

H298 (kcal/mol) = -0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = -0.00

! Template reaction: H_Abstraction ! Flux pairs: C3H5(32), C3H4(42); C3H5(39), C3H6(18); ! Estimated using an average for rate rule [X_H;Cd_Cd\H2_rad/Cs] ! Multiplied by reaction path degeneracy 3 C3H5(32)+C3H5(39)=C3H4(42)+C3H6(18) 1.893e-03 4.480 2.405

986.

⇔

R_Recombination

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+7.9	+7.9	+7.9	+7.9

H298 (kcal/mol) = -115.18
S298 (cal/mol*K) = -47.00
G298 (kcal/mol) = -101.18

! Template reaction: R_Recombination ! Flux pairs: C3H5(32), C6H10(364); C3H5(39), C6H10(364); ! Estimated using template [Cd_pri_rad;Cd_rad] for rate rule [Cd_pri_rad;Cd_rad/NonDe] C3H5(32)+C3H5(39)=C6H10(364) 7.230e+13 0.000 0.000

987.

⇔

Disproportionation

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+6.9	+6.8	+6.7	+6.7

Arrhenius(A=(6.9e+13,'cm^3/(mol*s)','*|/',1.1), n=-0.35, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""Estimated using template [C_rad/H2/Cs;Cmethyl_Rrad] for rate rule [C_rad/H2/Cs;Cmethyl_Cdrad] Multiplied by reaction path degeneracy 3""")

H298 (kcal/mol) = -63.82
S298 (cal/mol*K) = -10.57
G298 (kcal/mol) = -60.67

! Template reaction: Disproportionation ! Flux pairs: C4H7(28), C4H8(27); C3H5(39), C3H4(356); ! Estimated using template [C_rad/H2/Cs;Cmethyl_Rrad] for rate rule [C_rad/H2/Cs;Cmethyl_Cdrad] ! Multiplied by reaction path degeneracy 3 C3H5(39)+C4H7(28)=C3H4(356)+C4H8(27) 6.900e+13 -0.350 0.000

988.

⇔

Disproportionation

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+5.9	+6.2	+6.5	+6.7

H298 (kcal/mol) = -66.26
S298 (cal/mol*K) = -9.76
G298 (kcal/mol) = -63.36

! Template reaction: Disproportionation ! Flux pairs: C4H7(28), C4H8(27); C3H5(39), C#CC(38); ! Estimated using template [Cs_rad;CH_d_Rrad] for rate rule [C_rad/H2/Cs;Cd_Cdrad] ! Multiplied by reaction path degeneracy 2 C3H5(39)+C4H7(28)=C#CC(38)+C4H8(27) 2.277e+06 1.870 -1.110

990.

⇔

Disproportionation

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+6.8	+6.9	+7.0	+7.1

H298 (kcal/mol) = -54.94
S298 (cal/mol*K) = -1.97
G298 (kcal/mol) = -54.36

! Template reaction: Disproportionation ! Flux pairs: C3H4(357), C3H5(39); C4H8(16), C4H7(28); ! Estimated using an average for rate rule [Y_rad;C/H2/Nd_Csrad] ! Multiplied by reaction path degeneracy 4 C4H8(16)+C3H4(357)=C3H5(39)+C4H7(28) 4.727e+11 0.419 0.065

991.

⇔

Disproportionation

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+6.8	+6.9	+7.0	+7.1

H298 (kcal/mol) = -77.94
S298 (cal/mol*K) = -5.12
G298 (kcal/mol) = -76.42

! Template reaction: Disproportionation ! Flux pairs: C3H4(42), C3H5(39); C4H8(16), C4H7(28); ! Estimated using an average for rate rule [Y_rad;C/H2/Nd_Csrad] ! Multiplied by reaction path degeneracy 4 C3H4(42)+C4H8(16)=C3H5(39)+C4H7(28) 4.727e+11 0.419 0.065

992.

⇔

Disproportionation

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+6.7	+6.6	+6.6	+6.6

H298 (kcal/mol) = -52.29
S298 (cal/mol*K) = -5.06
G298 (kcal/mol) = -50.79

! Template reaction: Disproportionation ! Flux pairs: C3H4(357), C3H5(39); C4H8(57), C4H7(28); ! Estimated using an average for rate rule [Y_rad;Cmethyl_Csrad] ! Multiplied by reaction path degeneracy 3 C4H8(57)+C3H4(357)=C3H5(39)+C4H7(28) 1.668e+13 -0.192 -0.001

993.

⇔

Disproportionation

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+6.7	+6.6	+6.6	+6.6

H298 (kcal/mol) = -75.29
S298 (cal/mol*K) = -8.21
G298 (kcal/mol) = -72.85

! Template reaction: Disproportionation ! Flux pairs: C3H4(42), C3H5(39); C4H8(57), C4H7(28); ! Estimated using an average for rate rule [Y_rad;Cmethyl_Csrad] ! Multiplied by reaction path degeneracy 3 C3H4(42)+C4H8(57)=C3H5(39)+C4H7(28) 1.668e+13 -0.192 -0.001

994.

⇔

H_Abstraction

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+1.5	+3.8	+4.9	+5.6

Arrhenius(A=(0.00556,'cm^3/(mol*s)'), n=4.34, Ea=(18.828,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Estimated using template [Cd/H/NonDeC;Cd_rad/NonDeC] for rate rule [Cd/H/NonDeC;Cd_Cd\H2_rad/Cs]""")

H298 (kcal/mol) = -0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = -0.00

! Template reaction: H_Abstraction ! Flux pairs: C4H7(28), C4H6(55); C3H5(39), C3H6(18); ! Estimated using template [Cd/H/NonDeC;Cd_rad/NonDeC] for rate rule [Cd/H/NonDeC;Cd_Cd\H2_rad/Cs] C3H5(39)+C4H7(28)=C3H6(18)+C4H6(55) 5.560e-03 4.340 4.500

995.

⇔

H_Abstraction

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	-0.9	+2.3	+3.6	+4.4

H298 (kcal/mol) = -2.20
S298 (cal/mol*K) = 0.42
G298 (kcal/mol) = -2.33

! Template reaction: H_Abstraction ! Flux pairs: C4H6(34), C4H7(28); C3H6(18), C3H5(39); ! Estimated using template [Cd/H/NonDeC;Cd_pri_rad] for rate rule [Cd/H/NonDeC;Cd_Cd\H\Cs_pri_rad] C4H6(34)+C3H6(18)=C3H5(39)+C4H7(28) 8.420e-01 3.500 9.670

996.

⇔

H_Abstraction

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	-0.3	+3.1	+4.5	+5.3

Arrhenius(A=(0.000714241,'m^3/(mol*s)'), n=2.92848, Ea=(47.9901,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [C/H3/Cs;Y_rad] Multiplied by reaction path degeneracy 3""")

H298 (kcal/mol) = -10.10
S298 (cal/mol*K) = 2.03
G298 (kcal/mol) = -10.70

! Template reaction: H_Abstraction ! Flux pairs: C4H8(27), C4H7(28); C3H4(42), C3H5(39); ! Estimated using an average for rate rule [C/H3/Cs;Y_rad] ! Multiplied by reaction path degeneracy 3 C3H4(42)+C4H8(27)=C3H5(39)+C4H7(28) 7.142e+02 2.928 11.470

997.

⇔

R_Addition_MultipleBond

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+2.7	+4.1	+4.8	+5.2

Arrhenius(A=(3640,'cm^3/(mol*s)'), n=2.41, Ea=(12.8449,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [Cds-CsH_Cds-HH;CdsJ-Cs]""")

H298 (kcal/mol) = -31.85
S298 (cal/mol*K) = -38.19
G298 (kcal/mol) = -20.47

! Template reaction: R_Addition_MultipleBond ! Flux pairs: C4H7(28), C7H12(365); C3H5(39), C7H12(365); ! Exact match found for rate rule [Cds-CsH_Cds-HH;CdsJ-Cs] C3H5(39)+C4H7(28)=C7H12(365) 3.640e+03 2.410 3.070

998.

⇔

R_Addition_MultipleBond

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+3.8	+4.8	+5.4	+5.7

Arrhenius(A=(7620,'cm^3/(mol*s)'), n=2.41, Ea=(5.31368,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [Cds-HH_Cds-CsH;CdsJ-Cs]""")

H298 (kcal/mol) = -33.51
S298 (cal/mol*K) = -34.32
G298 (kcal/mol) = -23.28

! Template reaction: R_Addition_MultipleBond ! Flux pairs: C4H7(28), C7H12(366); C3H5(39), C7H12(366); ! Exact match found for rate rule [Cds-HH_Cds-CsH;CdsJ-Cs] C3H5(39)+C4H7(28)=C7H12(366) 7.620e+03 2.410 1.270

999.

⇔

R_Recombination

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+7.4	+7.4	+7.4	+7.4

Arrhenius(A=(5.88792e+06,'m^3/(mol*s)'), n=0.19425, Ea=(-1.17047,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [C_rad/H2/Cs;Y_rad] for rate rule [C_rad/H2/Cs;Cd_rad/NonDe]""")

H298 (kcal/mol) = -98.70
S298 (cal/mol*K) = -44.32
G298 (kcal/mol) = -85.50

! Template reaction: R_Recombination ! Flux pairs: C4H7(28), C7H12(367); C3H5(39), C7H12(367); ! Estimated using template [C_rad/H2/Cs;Y_rad] for rate rule [C_rad/H2/Cs;Cd_rad/NonDe] C3H5(39)+C4H7(28)=C7H12(367) 5.888e+12 0.194 -0.280

1000.

⇔

Disproportionation

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+6.9	+6.8	+6.7	+6.7

Arrhenius(A=(6.9e+13,'cm^3/(mol*s)','*|/',1.1), n=-0.35, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""Estimated using template [C_rad/H2/Cs;Cmethyl_Rrad] for rate rule [C_rad/H2/Cs;Cmethyl_Cdrad] Multiplied by reaction path degeneracy 3""")

H298 (kcal/mol) = -63.82
S298 (cal/mol*K) = -10.87
G298 (kcal/mol) = -60.59

! Template reaction: Disproportionation ! Flux pairs: C4H7(50), CC1CC1(93); C3H5(39), C3H4(356); ! Estimated using template [C_rad/H2/Cs;Cmethyl_Rrad] for rate rule [C_rad/H2/Cs;Cmethyl_Cdrad] ! Multiplied by reaction path degeneracy 3 C3H5(39)+C4H7(50)=CC1CC1(93)+C3H4(356) 6.900e+13 -0.350 0.000

1001.

⇔

Disproportionation

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+5.9	+6.2	+6.5	+6.7

H298 (kcal/mol) = -66.26
S298 (cal/mol*K) = -10.06
G298 (kcal/mol) = -63.27

! Template reaction: Disproportionation ! Flux pairs: C4H7(50), CC1CC1(93); C3H5(39), C#CC(38); ! Estimated using template [Cs_rad;CH_d_Rrad] for rate rule [C_rad/H2/Cs;Cd_Cdrad] ! Multiplied by reaction path degeneracy 2 C3H5(39)+C4H7(50)=C#CC(38)+CC1CC1(93) 2.277e+06 1.870 -1.110

1002.

⇔

Disproportionation

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+5.9	+5.9	+5.9	+5.9

Arrhenius(A=(8.43e+11,'cm^3/(mol*s)','*|/',4), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""Estimated using template [Cd_rad;C/H/NdNd_Csrad] for rate rule [Cd_rad/NonDeC;C/H/NdNd_Csrad]""")

H298 (kcal/mol) = -63.46
S298 (cal/mol*K) = -7.95
G298 (kcal/mol) = -61.10

! Template reaction: Disproportionation ! Flux pairs: C4H7(50), C4H6(87); C3H5(39), C3H6(18); ! Estimated using template [Cd_rad;C/H/NdNd_Csrad] for rate rule [Cd_rad/NonDeC;C/H/NdNd_Csrad] C3H5(39)+C4H7(50)=C3H6(18)+C4H6(87) 8.430e+11 0.000 0.000

1003.

⇔

H_Abstraction

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	-1.6	+1.9	+3.5	+4.4

Arrhenius(A=(0.00148,'cm^3/(mol*s)'), n=4.34, Ea=(43.0952,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [Cd/H/NonDeC;C_rad/H/NonDeC]""")

H298 (kcal/mol) = 3.00
S298 (cal/mol*K) = -2.70
G298 (kcal/mol) = 3.80

! Template reaction: H_Abstraction ! Flux pairs: C4H6(91), C4H7(50); C3H6(18), C3H5(39); ! Exact match found for rate rule [Cd/H/NonDeC;C_rad/H/NonDeC] C3H6(18)+C4H6(91)=C3H5(39)+C4H7(50) 1.480e-03 4.340 10.300

1004.

⇔

H_Abstraction

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+1.4	+4.0	+5.2	+5.9

H298 (kcal/mol) = -10.10
S298 (cal/mol*K) = 2.33
G298 (kcal/mol) = -10.79

! Template reaction: H_Abstraction ! Flux pairs: CC1CC1(93), C4H7(50); C3H4(42), C3H5(39); ! Estimated using an average for rate rule [C/H3/Cs\TwoNonDe;Y_rad] ! Multiplied by reaction path degeneracy 3 C3H4(42)+CC1CC1(93)=C3H5(39)+C4H7(50) 2.882e+00 3.691 6.965

1005.

⇔

R_Recombination

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+7.4	+7.4	+7.4	+7.4

Arrhenius(A=(5.88792e+06,'m^3/(mol*s)'), n=0.19425, Ea=(-1.17047,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [C_rad/H2/Cs;Y_rad] for rate rule [C_rad/H2/Cs;Cd_rad/NonDe]""")

H298 (kcal/mol) = -98.70
S298 (cal/mol*K) = -44.62
G298 (kcal/mol) = -85.41

! Template reaction: R_Recombination ! Flux pairs: C4H7(50), C7H12(368); C3H5(39), C7H12(368); ! Estimated using template [C_rad/H2/Cs;Y_rad] for rate rule [C_rad/H2/Cs;Cd_rad/NonDe] C3H5(39)+C4H7(50)=C7H12(368) 5.888e+12 0.194 -0.280

1006.

⇔

Disproportionation

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+4.3	+4.3	+4.3	+4.3

H298 (kcal/mol) = -58.90
S298 (cal/mol*K) = -8.67
G298 (kcal/mol) = -56.32

! Template reaction: Disproportionation ! Flux pairs: C3H4(357), C3H5(39); C4H7(28), C4H6(30); ! Estimated using template [Y_rad_birad_trirad_quadrad;C/H2/De_Csrad] for rate rule [Y_rad;C/H2/De_Csrad] ! Multiplied by reaction path degeneracy 2 C3H4(357)+C4H7(28)=C3H5(39)+C4H6(30) 2.000e+10 0.000 0.000

1007.

⇔

Disproportionation

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+4.3	+4.3	+4.3	+4.3

H298 (kcal/mol) = -81.90
S298 (cal/mol*K) = -11.81
G298 (kcal/mol) = -78.38

! Template reaction: Disproportionation ! Flux pairs: C3H4(42), C3H5(39); C4H7(28), C4H6(30); ! Estimated using template [Y_rad_birad_trirad_quadrad;C/H2/De_Csrad] for rate rule [Y_rad;C/H2/De_Csrad] ! Multiplied by reaction path degeneracy 2 C3H4(42)+C4H7(28)=C3H5(39)+C4H6(30) 2.000e+10 0.000 0.000

1008.

⇔

Disproportionation

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+5.2	+5.2	+5.2	+5.2

H298 (kcal/mol) = -42.89
S298 (cal/mol*K) = -2.28
G298 (kcal/mol) = -42.21

! Template reaction: Disproportionation ! Flux pairs: C3H4(357), C3H5(39); C4H7(52), C4H6(30); ! Estimated using an average for rate rule [Y_rad;Cmethyl_Csrad/H/Cd] ! Multiplied by reaction path degeneracy 3 C4H7(52)+C3H4(357)=C3H5(39)+C4H6(30) 1.500e+11 0.000 0.000

1009.

⇔

Disproportionation

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+5.2	+5.2	+5.2	+5.2

H298 (kcal/mol) = -65.89
S298 (cal/mol*K) = -5.43
G298 (kcal/mol) = -64.28

! Template reaction: Disproportionation ! Flux pairs: C3H4(42), C3H5(39); C4H7(52), C4H6(30); ! Estimated using an average for rate rule [Y_rad;Cmethyl_Csrad/H/Cd] ! Multiplied by reaction path degeneracy 3 C3H4(42)+C4H7(52)=C3H5(39)+C4H6(30) 1.500e+11 0.000 0.000

1010.

⇔

H_Abstraction

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	-1.7	+2.2	+3.8	+4.7

Arrhenius(A=(0.00455,'cm^3/(mol*s)'), n=4.34, Ea=(48.116,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [Cd/H/NonDeC;Cd_rad/Cd]""")

H298 (kcal/mol) = 9.20
S298 (cal/mol*K) = -0.28
G298 (kcal/mol) = 9.28

! Template reaction: H_Abstraction ! Flux pairs: C4H5(106), C4H6(30); C3H6(18), C3H5(39); ! Exact match found for rate rule [Cd/H/NonDeC;Cd_rad/Cd] C3H6(18)+C4H5(106)=C3H5(39)+C4H6(30) 4.550e-03 4.340 11.500

1011.

⇔

H_Abstraction

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	-0.9	+2.3	+3.6	+4.4

Arrhenius(A=(0.842,'cm^3/(mol*s)','*|/',6), n=3.5, Ea=(40.4593,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""Exact match found for rate rule [Cd/H/NonDeC;Cd_pri_rad]""")

H298 (kcal/mol) = -2.20
S298 (cal/mol*K) = -0.96
G298 (kcal/mol) = -1.91

! Template reaction: H_Abstraction ! Flux pairs: C4H5(36), C4H6(30); C3H6(18), C3H5(39); ! Exact match found for rate rule [Cd/H/NonDeC;Cd_pri_rad] C4H5(36)+C3H6(18)=C3H5(39)+C4H6(30) 8.420e-01 3.500 9.670

1012.

⇔

R_Addition_MultipleBond

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+3.2	+4.6	+5.2	+5.6

Arrhenius(A=(9600,'cm^3/(mol*s)'), n=2.41, Ea=(12.6357,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [Cds-CdH_Cds-HH;CdsJ-Cs] Multiplied by reaction path degeneracy 2""")

H298 (kcal/mol) = -28.68
S298 (cal/mol*K) = -34.59
G298 (kcal/mol) = -18.37

! Template reaction: R_Addition_MultipleBond ! Flux pairs: C4H6(30), C7H11(369); C3H5(39), C7H11(369); ! Exact match found for rate rule [Cds-CdH_Cds-HH;CdsJ-Cs] ! Multiplied by reaction path degeneracy 2 C3H5(39)+C4H6(30)=C7H11(369) 9.600e+03 2.410 3.020

1013.

⇔

R_Addition_MultipleBond

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+5.4	+5.8	+6.1	+6.4

Arrhenius(A=(17100,'cm^3/(mol*s)'), n=2.41, Ea=(-6.35968,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [Cds-HH_Cds-CdH;CdsJ-Cs] Multiplied by reaction path degeneracy 2""")

H298 (kcal/mol) = -42.44
S298 (cal/mol*K) = -36.47
G298 (kcal/mol) = -31.57

! Template reaction: R_Addition_MultipleBond ! Flux pairs: C4H6(30), C7H11(370); C3H5(39), C7H11(370); ! Exact match found for rate rule [Cds-HH_Cds-CdH;CdsJ-Cs] ! Multiplied by reaction path degeneracy 2 C3H5(39)+C4H6(30)=C7H11(370) 1.710e+04 2.410 -1.520

1014.

⇔

Disproportionation

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+6.6	+6.5	+6.4	+6.4

Arrhenius(A=(2.289e+12,'cm^3/(mol*s)'), n=0, Ea=(-2.3012,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Estimated using template [C_rad/H/OneDeC;XH_s_Rrad] for rate rule [C_rad/H/OneDeC;Cmethyl_Cdrad] Multiplied by reaction path degeneracy 3""")

H298 (kcal/mol) = -47.81
S298 (cal/mol*K) = -4.18
G298 (kcal/mol) = -46.57

! Template reaction: Disproportionation ! Flux pairs: C4H7(52), C4H8(27); C3H5(39), C3H4(356); ! Estimated using template [C_rad/H/OneDeC;XH_s_Rrad] for rate rule [C_rad/H/OneDeC;Cmethyl_Cdrad] ! Multiplied by reaction path degeneracy 3 C3H5(39)+C4H7(52)=C3H4(356)+C4H8(27) 2.289e+12 0.000 -0.550

1015.

⇔

Disproportionation

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+6.4	+6.3	+6.3	+6.2

Arrhenius(A=(1.526e+12,'cm^3/(mol*s)'), n=0, Ea=(-2.3012,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Estimated using template [C_rad/H/OneDeC;XH_Rrad] for rate rule [C_rad/H/OneDeC;Cd_Cdrad] Multiplied by reaction path degeneracy 2""")

H298 (kcal/mol) = -50.25
S298 (cal/mol*K) = -3.37
G298 (kcal/mol) = -49.25

! Template reaction: Disproportionation ! Flux pairs: C4H7(52), C4H8(27); C3H5(39), C#CC(38); ! Estimated using template [C_rad/H/OneDeC;XH_Rrad] for rate rule [C_rad/H/OneDeC;Cd_Cdrad] ! Multiplied by reaction path degeneracy 2 C3H5(39)+C4H7(52)=C#CC(38)+C4H8(27) 1.526e+12 0.000 -0.550

1017.

⇔

Disproportionation

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+3.8	+5.1	+5.5	+5.7

Arrhenius(A=(2.41e+12,'cm^3/(mol*s)','*|/',3), n=0, Ea=(25.104,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""Estimated using template [Cd_rad;Cdpri_Csrad] for rate rule [Cd_rad/NonDeC;Cdpri_Csrad]""")

H298 (kcal/mol) = -50.92
S298 (cal/mol*K) = -2.64
G298 (kcal/mol) = -50.14

! Template reaction: Disproportionation ! Flux pairs: C4H7(52), C4H6(140); C3H5(39), C3H6(18); ! Estimated using template [Cd_rad;Cdpri_Csrad] for rate rule [Cd_rad/NonDeC;Cdpri_Csrad] C3H5(39)+C4H7(52)=C3H6(18)+C4H6(140) 2.410e+12 0.000 6.000

1018.

⇔

Disproportionation

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+6.8	+7.1	+7.2	+7.3

Arrhenius(A=(215079,'m^3/(mol*s)'), n=0.607794, Ea=(1.90603,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [Y_rad;XH_s_Rrad] Multiplied by reaction path degeneracy 4""")

H298 (kcal/mol) = -68.30
S298 (cal/mol*K) = -11.45
G298 (kcal/mol) = -64.89

! Template reaction: Disproportionation ! Flux pairs: C3H4(357), C3H5(39); C4H8(57), C4H7(52); ! Estimated using an average for rate rule [Y_rad;XH_s_Rrad] ! Multiplied by reaction path degeneracy 4 C4H8(57)+C3H4(357)=C3H5(39)+C4H7(52) 2.151e+11 0.608 0.456

1019.

⇔

Disproportionation

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+6.8	+7.1	+7.2	+7.3

Arrhenius(A=(215079,'m^3/(mol*s)'), n=0.607794, Ea=(1.90603,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [Y_rad;XH_s_Rrad] Multiplied by reaction path degeneracy 4""")

H298 (kcal/mol) = -91.30
S298 (cal/mol*K) = -14.59
G298 (kcal/mol) = -86.96

! Template reaction: Disproportionation ! Flux pairs: C3H4(42), C3H5(39); C4H8(57), C4H7(52); ! Estimated using an average for rate rule [Y_rad;XH_s_Rrad] ! Multiplied by reaction path degeneracy 4 C3H4(42)+C4H8(57)=C3H5(39)+C4H7(52) 2.151e+11 0.608 0.456

1020.

⇔

Disproportionation

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+7.0	+6.9	+6.9	+6.9

H298 (kcal/mol) = -65.65
S298 (cal/mol*K) = -11.78
G298 (kcal/mol) = -62.14

! Template reaction: Disproportionation ! Flux pairs: C3H4(357), C3H5(39); C4H8(144), C4H7(52); ! Estimated using an average for rate rule [Y_rad;Cmethyl_Csrad] ! Multiplied by reaction path degeneracy 6 C3H4(357)+C4H8(144)=C3H5(39)+C4H7(52) 3.336e+13 -0.192 -0.001

1021.

⇔

Disproportionation

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+7.0	+6.9	+6.9	+6.9

H298 (kcal/mol) = -88.65
S298 (cal/mol*K) = -14.93
G298 (kcal/mol) = -84.21

! Template reaction: Disproportionation ! Flux pairs: C3H4(42), C3H5(39); C4H8(144), C4H7(52); ! Estimated using an average for rate rule [Y_rad;Cmethyl_Csrad] ! Multiplied by reaction path degeneracy 6 C3H4(42)+C4H8(144)=C3H5(39)+C4H7(52) 3.336e+13 -0.192 -0.001

1022.

⇔

H_Abstraction

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	-0.9	+2.3	+3.6	+4.4

Arrhenius(A=(0.842,'cm^3/(mol*s)','*|/',6), n=3.5, Ea=(40.4593,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""Exact match found for rate rule [Cd/H/NonDeC;Cd_pri_rad]""")

H298 (kcal/mol) = 4.40
S298 (cal/mol*K) = -2.13
G298 (kcal/mol) = 5.03

! Template reaction: H_Abstraction ! Flux pairs: C4H6(105), C4H7(52); C3H6(18), C3H5(39); ! Exact match found for rate rule [Cd/H/NonDeC;Cd_pri_rad] C3H6(18)+C4H6(105)=C3H5(39)+C4H7(52) 8.420e-01 3.500 9.670

1023.

⇔

H_Abstraction

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	-0.0	+2.9	+4.2	+5.1

H298 (kcal/mol) = -26.11
S298 (cal/mol*K) = -4.36
G298 (kcal/mol) = -24.81

! Template reaction: H_Abstraction ! Flux pairs: C4H8(27), C4H7(52); C3H4(42), C3H5(39); ! Estimated using an average for rate rule [C/H2/Cd\H_Cd\H2/Cs\H3;Y_rad] ! Multiplied by reaction path degeneracy 2 C3H4(42)+C4H8(27)=C3H5(39)+C4H7(52) 5.080e-04 4.590 7.160

1024.

⇔

R_Addition_MultipleBond

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+3.5	+4.6	+5.1	+5.5

Arrhenius(A=(0.00517693,'m^3/(mol*s)'), n=2.41, Ea=(7.35382,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [Cds_Cds;CdsJ-Cs]""")

H298 (kcal/mol) = -18.49
S298 (cal/mol*K) = -30.78
G298 (kcal/mol) = -9.32

! Template reaction: R_Addition_MultipleBond ! Flux pairs: C4H7(52), C7H12(371); C3H5(39), C7H12(371); ! Estimated using an average for rate rule [Cds_Cds;CdsJ-Cs] C3H5(39)+C4H7(52)=C7H12(371) 5.177e+03 2.410 1.758

1025.

⇔

R_Addition_MultipleBond

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+3.1	+4.5	+5.1	+5.5

Arrhenius(A=(0.00694404,'m^3/(mol*s)'), n=2.41, Ea=(11.8568,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [Cd_R;CdsJ-Cs]""")

H298 (kcal/mol) = -20.15
S298 (cal/mol*K) = -26.22
G298 (kcal/mol) = -12.34

! Template reaction: R_Addition_MultipleBond ! Flux pairs: C4H7(52), C7H12(372); C3H5(39), C7H12(372); ! Estimated using an average for rate rule [Cd_R;CdsJ-Cs] C3H5(39)+C4H7(52)=C7H12(372) 6.944e+03 2.410 2.834

1026.

⇔

R_Recombination

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+7.9	+8.0	+8.0	+8.0

Arrhenius(A=(2.92e+13,'cm^3/(mol*s)'), n=0.18, Ea=(0.518816,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(2000,'K'), comment="""Estimated using template [C_rad/H/OneDeC;Y_rad] for rate rule [C_rad/H/CdCs;Cd_rad/NonDe]""")

H298 (kcal/mol) = -84.47
S298 (cal/mol*K) = -42.34
G298 (kcal/mol) = -71.86

! Template reaction: R_Recombination ! Flux pairs: C4H7(52), C7H12(373); C3H5(39), C7H12(373); ! Estimated using template [C_rad/H/OneDeC;Y_rad] for rate rule [C_rad/H/CdCs;Cd_rad/NonDe] C3H5(39)+C4H7(52)=C7H12(373) 2.920e+13 0.180 0.124

1027.

⇔

Disproportionation

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+6.9	+6.8	+6.7	+6.7

Arrhenius(A=(6.87e+13,'cm^3/(mol*s)','*|/',3), n=-0.35, Ea=(-0.54392,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""Estimated using template [C_rad/H2/Cd;Cmethyl_Rrad] for rate rule [C_rad/H2/Cd;Cmethyl_Cdrad] Multiplied by reaction path degeneracy 3""")

H298 (kcal/mol) = -50.92
S298 (cal/mol*K) = -6.77
G298 (kcal/mol) = -48.91

! Template reaction: Disproportionation ! Flux pairs: C4H7(52), C4H8(43); C3H5(39), C3H4(356); ! Estimated using template [C_rad/H2/Cd;Cmethyl_Rrad] for rate rule [C_rad/H2/Cd;Cmethyl_Cdrad] ! Multiplied by reaction path degeneracy 3 C3H5(39)+C4H7(52)=C4H8(43)+C3H4(356) 6.870e+13 -0.350 -0.130

1028.

⇔

Disproportionation

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+5.9	+6.2	+6.5	+6.7

Arrhenius(A=(2.27684,'m^3/(mol*s)'), n=1.87, Ea=(-4.64424,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [Cs_rad;CH_d_Rrad] for rate rule [C_rad/H2/Cd;Cd_Cdrad] Multiplied by reaction path degeneracy 2""")

H298 (kcal/mol) = -53.36
S298 (cal/mol*K) = -5.96
G298 (kcal/mol) = -51.59

! Template reaction: Disproportionation ! Flux pairs: C4H7(52), C4H8(43); C3H5(39), C#CC(38); ! Estimated using template [Cs_rad;CH_d_Rrad] for rate rule [C_rad/H2/Cd;Cd_Cdrad] ! Multiplied by reaction path degeneracy 2 C3H5(39)+C4H7(52)=C4H8(43)+C#CC(38) 2.277e+06 1.870 -1.110

1029.

⇔

Disproportionation

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+6.5	+6.6	+6.7	+6.8

H298 (kcal/mol) = -68.30
S298 (cal/mol*K) = -11.45
G298 (kcal/mol) = -64.89

! Template reaction: Disproportionation ! Flux pairs: C3H4(357), C3H5(39); C4H8(145), C4H7(52); ! Estimated using an average for rate rule [Y_rad;C/H2/Nd_Csrad] ! Multiplied by reaction path degeneracy 2 C3H4(357)+C4H8(145)=C3H5(39)+C4H7(52) 2.363e+11 0.419 0.065

1030.

⇔

Disproportionation

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+6.5	+6.6	+6.7	+6.8

H298 (kcal/mol) = -91.30
S298 (cal/mol*K) = -14.59
G298 (kcal/mol) = -86.96

! Template reaction: Disproportionation ! Flux pairs: C3H4(42), C3H5(39); C4H8(145), C4H7(52); ! Estimated using an average for rate rule [Y_rad;C/H2/Nd_Csrad] ! Multiplied by reaction path degeneracy 2 C3H4(42)+C4H8(145)=C3H5(39)+C4H7(52) 2.363e+11 0.419 0.065

1031.

⇔

H_Abstraction

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+1.5	+3.8	+4.9	+5.6

Arrhenius(A=(0.00556,'cm^3/(mol*s)'), n=4.34, Ea=(18.828,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [Cd/H/NonDeC;Cd_rad/NonDeC]""")

H298 (kcal/mol) = -0.00
S298 (cal/mol*K) = -0.00
G298 (kcal/mol) = -0.00

! Template reaction: H_Abstraction ! Flux pairs: C4H6(143), C4H7(52); C3H6(18), C3H5(39); ! Exact match found for rate rule [Cd/H/NonDeC;Cd_rad/NonDeC] C3H6(18)+C4H6(143)=C3H5(39)+C4H7(52) 5.560e-03 4.340 4.500

1032.

⇔

H_Abstraction

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+2.9	+5.2	+6.3	+7.0

H298 (kcal/mol) = -23.00
S298 (cal/mol*K) = -1.77
G298 (kcal/mol) = -22.47

! Template reaction: H_Abstraction ! Flux pairs: C4H8(43), C4H7(52); C3H4(42), C3H5(39); ! Estimated using an average for rate rule [C/H3/Cd\H_Cd\H\Cs;Y_rad] ! Multiplied by reaction path degeneracy 6 C4H8(43)+C3H4(42)=C3H5(39)+C4H7(52) 5.838e+00 3.867 5.322

1033.

⇔

R_Addition_MultipleBond

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+3.1	+4.5	+5.1	+5.5

Arrhenius(A=(0.00694404,'m^3/(mol*s)'), n=2.41, Ea=(11.8568,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [Cd_R;CdsJ-Cs]""")

H298 (kcal/mol) = -18.49
S298 (cal/mol*K) = -31.08
G298 (kcal/mol) = -9.23

! Template reaction: R_Addition_MultipleBond ! Flux pairs: C4H7(52), C7H12(374); C3H5(39), C7H12(374); ! Estimated using an average for rate rule [Cd_R;CdsJ-Cs] C3H5(39)+C4H7(52)=C7H12(374) 6.944e+03 2.410 2.834

1034.

⇔

R_Recombination

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+7.5	+7.5	+7.5	+7.5

Arrhenius(A=(4.76526e+07,'m^3/(mol*s)'), n=-0.065625, Ea=(-0.080542,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [C_rad/H2/Cd;Y_rad] for rate rule [C_rad/H2/Cd;Cd_rad/NonDe]""")

H298 (kcal/mol) = -85.33
S298 (cal/mol*K) = -38.75
G298 (kcal/mol) = -73.79

! Template reaction: R_Recombination ! Flux pairs: C4H7(52), C7H12(375); C3H5(39), C7H12(375); ! Estimated using template [C_rad/H2/Cd;Y_rad] for rate rule [C_rad/H2/Cd;Cd_rad/NonDe] C3H5(39)+C4H7(52)=C7H12(375) 4.765e+13 -0.066 -0.019

1035.

⇔

Disproportionation

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+6.5	+6.6	+6.7	+6.8

H298 (kcal/mol) = -55.11
S298 (cal/mol*K) = -3.73
G298 (kcal/mol) = -54.00

! Template reaction: Disproportionation ! Flux pairs: C3H4(357), C3H5(39); C3H7(14), C3H6(18); ! Estimated using an average for rate rule [Y_rad;C/H2/Nd_Csrad] ! Multiplied by reaction path degeneracy 2 C3H7(14)+C3H4(357)=C3H5(39)+C3H6(18) 2.363e+11 0.419 0.065

1036.

⇔

Disproportionation

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+6.5	+6.6	+6.7	+6.8

H298 (kcal/mol) = -78.11
S298 (cal/mol*K) = -6.87
G298 (kcal/mol) = -76.07

! Template reaction: Disproportionation ! Flux pairs: C3H4(42), C3H5(39); C3H7(14), C3H6(18); ! Estimated using an average for rate rule [Y_rad;C/H2/Nd_Csrad] ! Multiplied by reaction path degeneracy 2 C3H4(42)+C3H7(14)=C3H5(39)+C3H6(18) 2.363e+11 0.419 0.065

1037.

⇔

Disproportionation

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+7.0	+6.9	+6.9	+6.9

H298 (kcal/mol) = -52.46
S298 (cal/mol*K) = -3.45
G298 (kcal/mol) = -51.44

! Template reaction: Disproportionation ! Flux pairs: C3H4(357), C3H5(39); C3H7(19), C3H6(18); ! Estimated using an average for rate rule [Y_rad;Cmethyl_Csrad] ! Multiplied by reaction path degeneracy 6 C3H7(19)+C3H4(357)=C3H5(39)+C3H6(18) 3.336e+13 -0.192 -0.001

1038.

⇔

Disproportionation

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+7.0	+6.9	+6.9	+6.9

H298 (kcal/mol) = -75.46
S298 (cal/mol*K) = -6.59
G298 (kcal/mol) = -73.50

! Template reaction: Disproportionation ! Flux pairs: C3H4(42), C3H5(39); C3H7(19), C3H6(18); ! Estimated using an average for rate rule [Y_rad;Cmethyl_Csrad] ! Multiplied by reaction path degeneracy 6 C3H4(42)+C3H7(19)=C3H5(39)+C3H6(18) 3.336e+13 -0.192 -0.001

1040.

⇔

R_Addition_MultipleBond

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+2.7	+4.1	+4.8	+5.2

Arrhenius(A=(3640,'cm^3/(mol*s)'), n=2.41, Ea=(12.8449,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [Cds-CsH_Cds-HH;CdsJ-Cs]""")

H298 (kcal/mol) = -31.68
S298 (cal/mol*K) = -37.81
G298 (kcal/mol) = -20.41

! Template reaction: R_Addition_MultipleBond ! Flux pairs: C3H6(18), C6H11(376); C3H5(39), C6H11(376); ! Exact match found for rate rule [Cds-CsH_Cds-HH;CdsJ-Cs] C3H5(39)+C3H6(18)=C6H11(376) 3.640e+03 2.410 3.070

1041.

⇔

R_Addition_MultipleBond

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+3.8	+4.8	+5.4	+5.7

Arrhenius(A=(7620,'cm^3/(mol*s)'), n=2.41, Ea=(5.31368,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Estimated using template [Cds-HH_Cds-CsH;CdsJ-Cs] for rate rule [Cds-HH_Cds-Cs\H3/H;CdsJ-Cs]""")

H298 (kcal/mol) = -33.34
S298 (cal/mol*K) = -33.71
G298 (kcal/mol) = -23.29

! Template reaction: R_Addition_MultipleBond ! Flux pairs: C3H6(18), C6H11(377); C3H5(39), C6H11(377); ! Estimated using template [Cds-HH_Cds-CsH;CdsJ-Cs] for rate rule [Cds-HH_Cds-Cs\H3/H;CdsJ-Cs] C3H5(39)+C3H6(18)=C6H11(377) 7.620e+03 2.410 1.270

1042.

⇔

Disproportionation

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+6.9	+6.7	+6.6	+6.5

Arrhenius(A=(6.33e+14,'cm^3/(mol*s)','*|/',2), n=-0.7, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""Estimated using template [C_rad/H/NonDeC;Cmethyl_Rrad] for rate rule [C_rad/H/NonDeC;Cmethyl_Cdrad] Multiplied by reaction path degeneracy 3""")

H298 (kcal/mol) = -61.17
S298 (cal/mol*K) = -11.66
G298 (kcal/mol) = -57.70

! Template reaction: Disproportionation ! Flux pairs: C3H7(19), CCC(10); C3H5(39), C3H4(356); ! Estimated using template [C_rad/H/NonDeC;Cmethyl_Rrad] for rate rule [C_rad/H/NonDeC;Cmethyl_Cdrad] ! Multiplied by reaction path degeneracy 3 C3H5(39)+C3H7(19)=CCC(10)+C3H4(356) 6.330e+14 -0.700 0.000

1043.

⇔

Disproportionation

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+5.9	+6.2	+6.5	+6.7

H298 (kcal/mol) = -63.61
S298 (cal/mol*K) = -10.85
G298 (kcal/mol) = -60.38

! Template reaction: Disproportionation ! Flux pairs: C3H7(19), CCC(10); C3H5(39), C#CC(38); ! Estimated using template [Cs_rad;CH_d_Rrad] for rate rule [C_rad/H/NonDeC;Cd_Cdrad] ! Multiplied by reaction path degeneracy 2 C3H5(39)+C3H7(19)=C#CC(38)+CCC(10) 2.277e+06 1.870 -1.110

1045.

⇔

H_Abstraction

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	-0.4	+2.3	+3.7	+4.5

H298 (kcal/mol) = -12.75
S298 (cal/mol*K) = 3.12
G298 (kcal/mol) = -13.68

! Template reaction: H_Abstraction ! Flux pairs: CCC(10), C3H7(19); C3H4(42), C3H5(39); ! Estimated using an average for rate rule [C/H2/Cs\H3/Cs\H3;Y_rad] ! Multiplied by reaction path degeneracy 2 C3H4(42)+CCC(10)=C3H5(39)+C3H7(19) 1.822e-06 5.110 5.690

1046.

⇔

R_Recombination

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+7.0	+6.9	+6.8	+6.8

Arrhenius(A=(4.61298e+07,'m^3/(mol*s)'), n=-0.2575, Ea=(-0.0169975,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [C_rad/H/NonDeC;Y_rad] for rate rule [C_rad/H/NonDeC;Cd_rad/NonDe]""")

H298 (kcal/mol) = -97.04
S298 (cal/mol*K) = -46.72
G298 (kcal/mol) = -83.12

! Template reaction: R_Recombination ! Flux pairs: C3H7(19), C6H12(378); C3H5(39), C6H12(378); ! Estimated using template [C_rad/H/NonDeC;Y_rad] for rate rule [C_rad/H/NonDeC;Cd_rad/NonDe] C3H5(39)+C3H7(19)=C6H12(378) 4.613e+13 -0.257 -0.004

1047.

⇔

Disproportionation

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+5.2	+5.5	+5.7	+5.8

H298 (kcal/mol) = -55.56
S298 (cal/mol*K) = -4.17
G298 (kcal/mol) = -54.32

! Template reaction: Disproportionation ! Flux pairs: C3H4(357), C3H5(39); C3H5(32), C#CC(38); ! Estimated using average of templates [Y_rad_birad_trirad_quadrad;Cd_Cdrad] + [Y_rad;CH_d_Rrad] for rate rule [Y_rad;Cd_Cdrad] C3H5(32)+C3H4(357)=C#CC(38)+C3H5(39) 6.474e+10 0.321 1.090

1048.

⇔

Disproportionation

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+5.2	+5.5	+5.7	+5.8

H298 (kcal/mol) = -78.56
S298 (cal/mol*K) = -7.31
G298 (kcal/mol) = -76.39

! Template reaction: Disproportionation ! Flux pairs: C3H4(42), C3H5(39); C3H5(32), C#CC(38); ! Estimated using average of templates [Y_rad_birad_trirad_quadrad;Cd_Cdrad] + [Y_rad;CH_d_Rrad] for rate rule [Y_rad;Cd_Cdrad] C3H5(32)+C3H4(42)=C#CC(38)+C3H5(39) 6.474e+10 0.321 1.090

1049.

⇔

Disproportionation

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+5.5	+5.8	+6.0	+6.1

H298 (kcal/mol) = -53.36
S298 (cal/mol*K) = -4.59
G298 (kcal/mol) = -52.00

! Template reaction: Disproportionation ! Flux pairs: C3H4(357), C3H5(39); C3H5(39), C#CC(38); ! Estimated using average of templates [Y_rad_birad_trirad_quadrad;Cd_Cdrad] + [Y_rad;CH_d_Rrad] for rate rule [Y_rad;Cd_Cdrad] ! Multiplied by reaction path degeneracy 2 C3H5(39)+C3H4(357)=C#CC(38)+C3H5(39) 1.295e+11 0.321 1.090

1050.

⇔

Disproportionation

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+5.5	+5.8	+6.0	+6.1

H298 (kcal/mol) = -76.36
S298 (cal/mol*K) = -7.73
G298 (kcal/mol) = -74.06

! Template reaction: Disproportionation ! Flux pairs: C3H4(42), C3H5(39); C3H5(39), C#CC(38); ! Estimated using average of templates [Y_rad_birad_trirad_quadrad;Cd_Cdrad] + [Y_rad;CH_d_Rrad] for rate rule [Y_rad;Cd_Cdrad] ! Multiplied by reaction path degeneracy 2 C3H4(42)+C3H5(39)=C#CC(38)+C3H5(39) 1.295e+11 0.321 1.090

1052.

⇔

H_Abstraction

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+6.1	+6.1	+6.1	+6.1

H298 (kcal/mol) = -23.70
S298 (cal/mol*K) = -0.30
G298 (kcal/mol) = -23.61

! Template reaction: H_Abstraction ! Flux pairs: C3H3(310), C#CC(38); C3H6(18), C3H5(39); ! Estimated using template [Cd/H/NonDeC;Ct_rad] for rate rule [Cd/H/NonDeC;Ct_rad/Ct] C3H6(18)+C3H3(310)=C#CC(38)+C3H5(39) 1.210e+12 0.000 0.000

1053.

⇔

R_Addition_MultipleBond

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+3.1	+4.9	+5.7	+6.1

Arrhenius(A=(50200,'cm^3/(mol*s)'), n=2.41, Ea=(19.9158,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [Ct-Cs_Ct-H;CdsJ-Cs]""")

H298 (kcal/mol) = -36.85
S298 (cal/mol*K) = -41.03
G298 (kcal/mol) = -24.62

! Template reaction: R_Addition_MultipleBond ! Flux pairs: C#CC(38), C6H9(379); C3H5(39), C6H9(379); ! Exact match found for rate rule [Ct-Cs_Ct-H;CdsJ-Cs] C#CC(38)+C3H5(39)=C6H9(379) 5.020e+04 2.410 4.760

1054.

⇔

R_Addition_MultipleBond

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+3.9	+5.3	+6.0	+6.4

Arrhenius(A=(64500,'cm^3/(mol*s)'), n=2.41, Ea=(13.2214,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [Ct-H_Ct-Cs;CdsJ-Cs]""")

H298 (kcal/mol) = -38.82
S298 (cal/mol*K) = -39.27
G298 (kcal/mol) = -27.12

! Template reaction: R_Addition_MultipleBond ! Flux pairs: C#CC(38), C6H9(380); C3H5(39), C6H9(380); ! Exact match found for rate rule [Ct-H_Ct-Cs;CdsJ-Cs] C#CC(38)+C3H5(39)=C6H9(380) 6.450e+04 2.410 3.160

1057.

⇔

H_Abstraction

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+1.3	+3.9	+5.1	+5.8

Arrhenius(A=(3.53651e-05,'m^3/(mol*s)'), n=3.34571, Ea=(31.5859,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [Cd/H/NonDeC;Y_rad]""")

H298 (kcal/mol) = -2.20
S298 (cal/mol*K) = 0.42
G298 (kcal/mol) = -2.33

! Template reaction: H_Abstraction ! Flux pairs: C3H4(42), C3H5(39); C3H6(18), C3H5(39); ! Estimated using an average for rate rule [Cd/H/NonDeC;Y_rad] C3H4(42)+C3H6(18)=C3H5(39)+C3H5(39) 3.537e+01 3.346 7.549

1058.

⇔

R_Recombination

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+7.1	+7.1	+7.1	+7.1

Arrhenius(A=(556926,'m^3/(mol*s)'), n=0.4, Ea=(-2.15476,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [Cd_rad;Cd_rad] for rate rule [Cd_rad/NonDe;Cd_rad/NonDe]""")

H298 (kcal/mol) = -113.21
S298 (cal/mol*K) = -50.14
G298 (kcal/mol) = -98.27

! Template reaction: R_Recombination ! Flux pairs: C3H5(39), C6H10(381); C3H5(39), C6H10(381); ! Estimated using template [Cd_rad;Cd_rad] for rate rule [Cd_rad/NonDe;Cd_rad/NonDe] C3H5(39)+C3H5(39)=C6H10(381) 5.569e+11 0.400 -0.515

1059.

⇔

Intra_R_Add_Endocyclic

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	-12.4	-0.2	+3.9	+6.1

Arrhenius(A=(1.05e+08,'s^-1'), n=1.192, Ea=(225.936,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1600,'K'), comment="""Estimated using template [R3_D;doublebond_intra_pri;radadd_intra_cs2H] for rate rule [R3_D;doublebond_intra_pri_2H;radadd_intra_cs2H]""")

H298 (kcal/mol) = 25.89
S298 (cal/mol*K) = 2.73
G298 (kcal/mol) = 25.08

! Template reaction: Intra_R_Add_Endocyclic ! Flux pairs: C3H5(40), C3H5(382); ! Estimated using template [R3_D;doublebond_intra_pri;radadd_intra_cs2H] for rate rule [R3_D;doublebond_intra_pri_2H;radadd_intra_cs2H] C3H5(40)=C3H5(382) 1.050e+08 1.192 54.000

1061.

⇔

R_Recombination

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+7.3	+7.3	+7.3	+7.3

Arrhenius(A=(1.14178e+07,'m^3/(mol*s)'), n=0.0622222, Ea=(-1.02276,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [Y_rad;H_rad]""")

H298 (kcal/mol) = -109.00
S298 (cal/mol*K) = -29.23
G298 (kcal/mol) = -100.29

! Template reaction: R_Recombination ! Flux pairs: C3H4(357), C3H5(40); H(6), C3H5(40); ! Estimated using an average for rate rule [Y_rad;H_rad] H(6)+C3H4(357)=C3H5(40) 1.142e+13 0.062 -0.244

1062.

⇔

R_Recombination

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+7.5	+7.5	+7.5	+7.5

Arrhenius(A=(3.47851e+07,'m^3/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [Cd_rad;H_rad]""")

H298 (kcal/mol) = -104.60
S298 (cal/mol*K) = -31.36
G298 (kcal/mol) = -95.26

! Template reaction: R_Recombination ! Flux pairs: C3H4(41), C3H5(40); H(6), C3H5(40); ! Estimated using an average for rate rule [Cd_rad;H_rad] C3H4(41)+H(6)=C3H5(40) 3.479e+13 0.000 0.000

1063.

⇔

Disproportionation

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+6.3	+6.5	+6.6	+6.6

H298 (kcal/mol) = -80.91
S298 (cal/mol*K) = -14.07
G298 (kcal/mol) = -76.72

! Template reaction: Disproportionation ! Flux pairs: C2H5(5), ethane(1); C3H6(21), C3H5(40); ! Estimated using an average for rate rule [C_rad/H2/Cs;XH_s_Rrad] ! Multiplied by reaction path degeneracy 4 C3H6(21)+C2H5(5)=C3H5(40)+ethane(1) 9.227e+12 -0.070 1.200

1064.

⇔

Disproportionation

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+6.9	+6.8	+6.7	+6.7

H298 (kcal/mol) = -78.26
S298 (cal/mol*K) = -16.54
G298 (kcal/mol) = -73.34

! Template reaction: Disproportionation ! Flux pairs: C2H5(5), ethane(1); C3H6(20), C3H5(40); ! Exact match found for rate rule [C_rad/H2/Cs;Cmethyl_Csrad] ! Multiplied by reaction path degeneracy 3 C3H6(20)+C2H5(5)=C3H5(40)+ethane(1) 6.900e+13 -0.350 0.000

1066.

⇔

Disproportionation

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+7.2	+7.2	+7.2	+7.2

Arrhenius(A=(1.61586e+07,'m^3/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [CH2_triplet;XH_s_Rrad] Multiplied by reaction path degeneracy 4""")

H298 (kcal/mol) = -90.58
S298 (cal/mol*K) = -9.54
G298 (kcal/mol) = -87.74

! Template reaction: Disproportionation ! Flux pairs: CH2(7), CH3(4); C3H6(21), C3H5(40); ! Estimated using an average for rate rule [CH2_triplet;XH_s_Rrad] ! Multiplied by reaction path degeneracy 4 CH2(7)+C3H6(21)=C3H5(40)+CH3(4) 1.616e+13 0.000 0.000

1067.

⇔

Disproportionation

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+8.0	+8.0	+8.0	+8.0

H298 (kcal/mol) = -87.93
S298 (cal/mol*K) = -12.01
G298 (kcal/mol) = -84.35

! Template reaction: Disproportionation ! Flux pairs: CH2(7), CH3(4); C3H6(20), C3H5(40); ! Exact match found for rate rule [CH2_triplet;Cmethyl_Csrad] ! Multiplied by reaction path degeneracy 3 CH2(7)+C3H6(20)=C3H5(40)+CH3(4) 9.030e+13 0.000 0.000

1068.

⇔

H_Abstraction

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+2.8	+4.7	+5.7	+6.3

Arrhenius(A=(5.452e-07,'m^3/(mol*s)'), n=3.92583, Ea=(14.9508,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [C/H3/Cd\H_Cd\H2;Y_rad_birad_trirad_quadrad] for rate rule [C/H3/Cd\H_Cd\H2;CH2_triplet] Multiplied by reaction path degeneracy 3""")

H298 (kcal/mol) = -22.57
S298 (cal/mol*K) = -2.02
G298 (kcal/mol) = -21.97

! Template reaction: H_Abstraction ! Flux pairs: CH2(7), CH3(4); C3H6(18), C3H5(40); ! Estimated using template [C/H3/Cd\H_Cd\H2;Y_rad_birad_trirad_quadrad] for rate rule [C/H3/Cd\H_Cd\H2;CH2_triplet] ! Multiplied by reaction path degeneracy 3 CH2(7)+C3H6(18)=C3H5(40)+CH3(4) 5.452e-01 3.926 3.573

1069.

⇔

H_Abstraction

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+1.6	+4.1	+5.3	+6.1

H298 (kcal/mol) = 0.21
S298 (cal/mol*K) = -2.04
G298 (kcal/mol) = 0.82

! Template reaction: H_Abstraction ! Flux pairs: C(3), CH3(4); C3H4(41), C3H5(40); ! Exact match found for rate rule [C_methane;Cd_pri_rad] ! Multiplied by reaction path degeneracy 4 C3H4(41)+C(3)=C3H5(40)+CH3(4) 2.236e-02 4.340 5.700

1070.

⇔

R_Addition_MultipleBond

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+1.8	+3.9	+4.7	+5.3

Arrhenius(A=(0.00561445,'m^3/(mol*s)'), n=2.48779, Ea=(25.9734,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [Cds_Cds;CsJ-HHH]""")

H298 (kcal/mol) = -10.15
S298 (cal/mol*K) = -28.38
G298 (kcal/mol) = -1.69

! Template reaction: R_Addition_MultipleBond ! Flux pairs: CH3(4), C4H8(383); C3H5(40), C4H8(383); ! Estimated using an average for rate rule [Cds_Cds;CsJ-HHH] C3H5(40)+CH3(4)=C4H8(383) 5.614e+03 2.488 6.208

1071.

⇔

R_Addition_MultipleBond

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+1.8	+3.9	+4.8	+5.3

Arrhenius(A=(0.0284663,'m^3/(mol*s)'), n=2.28106, Ea=(27.0847,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [Cd_R;CsJ-HHH]""")

H298 (kcal/mol) = -10.56
S298 (cal/mol*K) = -24.58
G298 (kcal/mol) = -3.23

! Template reaction: R_Addition_MultipleBond ! Flux pairs: CH3(4), C4H8(145); C3H5(40), C4H8(145); ! Estimated using an average for rate rule [Cd_R;CsJ-HHH] C3H5(40)+CH3(4)=C4H8(145) 2.847e+04 2.281 6.473

1072.

⇔

R_Recombination

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+7.2	+7.1	+7.0	+7.0

Arrhenius(A=(1.02e+14,'cm^3/(mol*s)'), n=-0.32, Ea=(-0.54392,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""Exact match found for rate rule [C_methyl;C_rad/H2/Cd]""")

H298 (kcal/mol) = -75.75
S298 (cal/mol*K) = -34.82
G298 (kcal/mol) = -65.37

! Template reaction: R_Recombination ! Flux pairs: CH3(4), C4H8(27); C3H5(40), C4H8(27); ! Exact match found for rate rule [C_methyl;C_rad/H2/Cd] C3H5(40)+CH3(4)=C4H8(27) 1.020e+14 -0.320 -0.130

1074.

⇔

Disproportionation

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+7.1	+7.4	+7.5	+7.6

Arrhenius(A=(430158,'m^3/(mol*s)'), n=0.607794, Ea=(1.90603,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [Y_rad;XH_s_Rrad] Multiplied by reaction path degeneracy 8""")

H298 (kcal/mol) = -80.91
S298 (cal/mol*K) = -11.31
G298 (kcal/mol) = -77.54

! Template reaction: Disproportionation ! Flux pairs: C2H4(9), C2H5(5); C3H6(21), C3H5(40); ! Estimated using an average for rate rule [Y_rad;XH_s_Rrad] ! Multiplied by reaction path degeneracy 8 C2H4(9)+C3H6(21)=C3H5(40)+C2H5(5) 4.302e+11 0.608 0.456

1075.

⇔

Disproportionation

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+7.0	+6.9	+6.9	+6.9

H298 (kcal/mol) = -78.26
S298 (cal/mol*K) = -13.79
G298 (kcal/mol) = -74.16

! Template reaction: Disproportionation ! Flux pairs: C2H4(9), C2H5(5); C3H6(20), C3H5(40); ! Estimated using an average for rate rule [Y_rad;Cmethyl_Csrad] ! Multiplied by reaction path degeneracy 6 C2H4(9)+C3H6(20)=C3H5(40)+C2H5(5) 3.336e+13 -0.192 -0.001

1076.

⇔

H_Abstraction

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+2.9	+4.9	+5.9	+6.6

Arrhenius(A=(0.04248,'cm^3/(mol*s)'), n=4.34, Ea=(14.2256,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Estimated using template [C/H3/Cs;Cd_pri_rad] for rate rule [C/H3/Cs\H3;Cd_pri_rad] Multiplied by reaction path degeneracy 6""")

H298 (kcal/mol) = -3.50
S298 (cal/mol*K) = 0.86
G298 (kcal/mol) = -3.76

! Template reaction: H_Abstraction ! Flux pairs: ethane(1), C2H5(5); C3H4(41), C3H5(40); ! Estimated using template [C/H3/Cs;Cd_pri_rad] for rate rule [C/H3/Cs\H3;Cd_pri_rad] ! Multiplied by reaction path degeneracy 6 C3H4(41)+ethane(1)=C3H5(40)+C2H5(5) 4.248e-02 4.340 3.400

1077.

⇔

R_Addition_MultipleBond

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+1.3	+3.2	+4.0	+4.5

Arrhenius(A=(0.00139856,'m^3/(mol*s)'), n=2.42133, Ea=(22.5959,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [Cds_Cds;CsJ-CsHH]""")

H298 (kcal/mol) = -7.98
S298 (cal/mol*K) = -32.46
G298 (kcal/mol) = 1.69

! Template reaction: R_Addition_MultipleBond ! Flux pairs: C2H5(5), C5H10(384); C3H5(40), C5H10(384); ! Estimated using an average for rate rule [Cds_Cds;CsJ-CsHH] C3H5(40)+C2H5(5)=C5H10(384) 1.399e+03 2.421 5.401

1078.

⇔

R_Addition_MultipleBond

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+1.9	+3.7	+4.5	+5.0

Arrhenius(A=(0.00319385,'m^3/(mol*s)'), n=2.443, Ea=(21.4376,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [Cd_R;CsJ-CsHH]""")

H298 (kcal/mol) = -9.19
S298 (cal/mol*K) = -28.66
G298 (kcal/mol) = -0.65

! Template reaction: R_Addition_MultipleBond ! Flux pairs: C2H5(5), C5H10(385); C3H5(40), C5H10(385); ! Estimated using an average for rate rule [Cd_R;CsJ-CsHH] C3H5(40)+C2H5(5)=C5H10(385) 3.194e+03 2.443 5.124

1079.

⇔

R_Recombination

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+7.4	+7.3	+7.3	+7.3

Arrhenius(A=(2.05e+13,'cm^3/(mol*s)'), n=0, Ea=(-0.54392,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""Exact match found for rate rule [C_rad/H2/Cs;C_rad/H2/Cd]""")

H298 (kcal/mol) = -74.38
S298 (cal/mol*K) = -38.90
G298 (kcal/mol) = -62.79

! Template reaction: R_Recombination ! Flux pairs: C2H5(5), C5H10(29); C3H5(40), C5H10(29); ! Exact match found for rate rule [C_rad/H2/Cs;C_rad/H2/Cd] C3H5(40)+C2H5(5)=C5H10(29) 2.050e+13 0.000 -0.130

1080.

⇔

Disproportionation

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+6.1	+6.5	+6.7	+6.8

Arrhenius(A=(257574,'m^3/(mol*s)'), n=0.46, Ea=(5.49382,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [C_methyl;XH_s_Rrad] Multiplied by reaction path degeneracy 4""")

H298 (kcal/mol) = -84.62
S298 (cal/mol*K) = -11.17
G298 (kcal/mol) = -81.29

! Template reaction: Disproportionation ! Flux pairs: CH3(4), C(3); C3H6(21), C3H5(40); ! Estimated using an average for rate rule [C_methyl;XH_s_Rrad] ! Multiplied by reaction path degeneracy 4 C3H6(21)+CH3(4)=C3H5(40)+C(3) 2.576e+11 0.460 1.313

1081.

⇔

Disproportionation

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+7.0	+6.8	+6.7	+6.6

H298 (kcal/mol) = -81.97
S298 (cal/mol*K) = -13.64
G298 (kcal/mol) = -77.91

! Template reaction: Disproportionation ! Flux pairs: CH3(4), C(3); C3H6(20), C3H5(40); ! Exact match found for rate rule [C_methyl;Cmethyl_Csrad] ! Multiplied by reaction path degeneracy 3 C3H6(20)+CH3(4)=C3H5(40)+C(3) 6.570e+14 -0.680 0.000

1083.

⇔

H_Abstraction

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+2.7	+4.6	+5.4	+5.9

H298 (kcal/mol) = -0.39
S298 (cal/mol*K) = -7.75
G298 (kcal/mol) = 1.92

! Template reaction: H_Abstraction ! Flux pairs: H2(12), H(6); C3H4(41), C3H5(40); ! Exact match found for rate rule [H2;Cd_pri_rad] ! Multiplied by reaction path degeneracy 2 C3H4(41)+H2(12)=C3H5(40)+H(6) 9.460e+03 2.560 5.030

1084.

⇔

R_Addition_MultipleBond

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+5.3	+6.2	+6.6	+6.8

Arrhenius(A=(21532.1,'m^3/(mol*s)'), n=0.855965, Ea=(12.8873,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [Cds_Cds;HJ]""")

H298 (kcal/mol) = -20.19
S298 (cal/mol*K) = -18.14
G298 (kcal/mol) = -14.78

! Template reaction: R_Addition_MultipleBond ! Flux pairs: H(6), C3H6(21); C3H5(40), C3H6(21); ! Estimated using an average for rate rule [Cds_Cds;HJ] C3H5(40)+H(6)=C3H6(21) 2.153e+10 0.856 3.080

1085.

⇔

R_Addition_MultipleBond

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+4.1	+5.4	+5.9	+6.1

Arrhenius(A=(1.51327e+06,'m^3/(mol*s)'), n=0.167183, Ea=(24.0157,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [Cd_R;HJ]""")

H298 (kcal/mol) = -22.84
S298 (cal/mol*K) = -15.67
G298 (kcal/mol) = -18.17

! Template reaction: R_Addition_MultipleBond ! Flux pairs: H(6), C3H6(20); C3H5(40), C3H6(20); ! Estimated using an average for rate rule [Cd_R;HJ] C3H5(40)+H(6)=C3H6(20) 1.513e+12 0.167 5.740

1086.

⇔

Disproportionation

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+6.5	+6.7	+6.8	+6.8

H298 (kcal/mol) = -91.01
S298 (cal/mol*K) = -13.42
G298 (kcal/mol) = -87.01

! Template reaction: Disproportionation ! Flux pairs: C2H3(13), C3H5(40); C3H6(21), C2H4(8); ! Estimated using an average for rate rule [Cd_pri_rad;XH_s_Rrad] ! Multiplied by reaction path degeneracy 4 C2H3(13)+C3H6(21)=C3H5(40)+C2H4(8) 2.584e+13 -0.140 1.200

1087.

⇔

Disproportionation

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+6.8	+6.6	+6.4	+6.3

H298 (kcal/mol) = -88.36
S298 (cal/mol*K) = -15.89
G298 (kcal/mol) = -83.63

! Template reaction: Disproportionation ! Flux pairs: C2H3(13), C3H5(40); C3H6(20), C2H4(8); ! Exact match found for rate rule [Cd_pri_rad;Cmethyl_Csrad] ! Multiplied by reaction path degeneracy 3 C2H3(13)+C3H6(20)=C3H5(40)+C2H4(8) 4.560e+14 -0.700 0.000

1088.

⇔

Disproportionation

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+6.8	+6.6	+6.4	+6.3

H298 (kcal/mol) = -68.57
S298 (cal/mol*K) = -11.34
G298 (kcal/mol) = -65.19

! Template reaction: Disproportionation ! Flux pairs: C3H4(41), C3H5(40); C2H5(5), C2H4(8); ! Exact match found for rate rule [Cd_pri_rad;Cmethyl_Csrad] ! Multiplied by reaction path degeneracy 3 C3H4(41)+C2H5(5)=C3H5(40)+C2H4(8) 4.560e+14 -0.700 0.000

1089.

⇔

R_Addition_MultipleBond

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	-0.2	+3.1	+4.4	+5.1

Arrhenius(A=(2700,'cm^3/(mol*s)','*|/',2), n=2.7, Ea=(11.3,'kcal/mol','+|-',1), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""Matched reaction 4 allyl + ethene <=> pent1en5yl in R_Addition_MultipleBond/training""")

H298 (kcal/mol) = -9.31
S298 (cal/mol*K) = -28.08
G298 (kcal/mol) = -0.94

! Template reaction: R_Addition_MultipleBond ! Flux pairs: C2H4(8), C5H9(386); C3H5(40), C5H9(386); ! Matched reaction 4 allyl + ethene <=> pent1en5yl in R_Addition_MultipleBond/training C3H5(40)+C2H4(8)=C5H9(386) 2.700e+03 2.700 11.300

1090.

⇔

1,4_Linear_birad_scission

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+13.0	+13.0	+13.0	+13.0

Arrhenius(A=(1e+13,'s^-1'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [RJJ] Multiplied by reaction path degeneracy 2""")

H298 (kcal/mol) = -55.88
S298 (cal/mol*K) = 17.84
G298 (kcal/mol) = -61.20

! Template reaction: 1,4_Linear_birad_scission ! Flux pairs: C5H9(387), C2H4(8); C5H9(387), C3H5(40); ! Exact match found for rate rule [RJJ] ! Multiplied by reaction path degeneracy 2 C5H9(387)=C3H5(40)+C2H4(8) 1.000e+13 0.000 0.000

1091.

⇔

1,4_Linear_birad_scission

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+13.3	+13.3	+13.3	+13.3

Arrhenius(A=(2e+13,'s^-1'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [RJJ] Multiplied by reaction path degeneracy 4""")

H298 (kcal/mol) = -57.09
S298 (cal/mol*K) = 21.64
G298 (kcal/mol) = -63.54

! Template reaction: 1,4_Linear_birad_scission ! Flux pairs: C5H9(388), C2H4(8); C5H9(388), C3H5(40); ! Exact match found for rate rule [RJJ] ! Multiplied by reaction path degeneracy 4 C5H9(388)=C3H5(40)+C2H4(8) 2.000e+13 0.000 0.000

1092.

⇔

2+2_cycloaddition_Cd

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	-13.2	-3.6	-0.5	+1.1

H298 (kcal/mol) = -4.96
S298 (cal/mol*K) = -36.59
G298 (kcal/mol) = 5.94

! Template reaction: 2+2_cycloaddition_Cd ! Flux pairs: C2H4(8), C5H9(389); C3H5(40), C5H9(389); ! Estimated using template [db;doublebond] for rate rule [db_2H_2H;mb_db] ! Multiplied by reaction path degeneracy 12 C3H5(40)+C2H4(8)=C5H9(389) 8.304e+11 0.000 43.720

1093.

⇔

Disproportionation

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+7.4	+7.6	+7.7	+7.8

Arrhenius(A=(925739,'m^3/(mol*s)'), n=0.55, Ea=(0.0976267,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [H_rad;XH_s_Rrad] Multiplied by reaction path degeneracy 8""")

H298 (kcal/mol) = -84.02
S298 (cal/mol*K) = -5.46
G298 (kcal/mol) = -82.39

! Template reaction: Disproportionation ! Flux pairs: H(6), H2(12); C3H6(21), C3H5(40); ! Estimated using an average for rate rule [H_rad;XH_s_Rrad] ! Multiplied by reaction path degeneracy 8 C3H6(21)+H(6)=C3H5(40)+H2(12) 9.257e+11 0.550 0.023

1094.

⇔

Disproportionation

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+7.3	+7.3	+7.3	+7.3

H298 (kcal/mol) = -81.37
S298 (cal/mol*K) = -7.93
G298 (kcal/mol) = -79.01

! Template reaction: Disproportionation ! Flux pairs: H(6), H2(12); C3H6(20), C3H5(40); ! Exact match found for rate rule [H_rad;Cmethyl_Csrad] ! Multiplied by reaction path degeneracy 6 C3H6(20)+H(6)=C3H5(40)+H2(12) 2.166e+13 0.000 0.000

1095.

⇔

Disproportionation

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+3.4	+4.7	+5.1	+5.3

Arrhenius(A=(9.64e+11,'cm^3/(mol*s)','*|/',2), n=0, Ea=(25.104,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""Exact match found for rate rule [C_rad/H2/Cs;Cdpri_Csrad]""")

H298 (kcal/mol) = -43.02
S298 (cal/mol*K) = -8.38
G298 (kcal/mol) = -40.53

! Template reaction: Disproportionation ! Flux pairs: C3H7(14), CCC(10); C3H5(40), C3H4(356); ! Exact match found for rate rule [C_rad/H2/Cs;Cdpri_Csrad] C3H5(40)+C3H7(14)=CCC(10)+C3H4(356) 9.640e+11 0.000 6.000

1096.

⇔

Disproportionation

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+7.2	+7.5	+7.6	+7.7

Arrhenius(A=(537698,'m^3/(mol*s)'), n=0.607794, Ea=(1.90603,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [Y_rad;XH_s_Rrad] Multiplied by reaction path degeneracy 10""")

H298 (kcal/mol) = -78.26
S298 (cal/mol*K) = -13.79
G298 (kcal/mol) = -74.16

! Template reaction: Disproportionation ! Flux pairs: C3H6(20), C3H7(14); C3H6(21), C3H5(40); ! Estimated using an average for rate rule [Y_rad;XH_s_Rrad] ! Multiplied by reaction path degeneracy 10 C3H6(20)+C3H6(21)=C3H5(40)+C3H7(14) 5.377e+11 0.608 0.456

1097.

⇔

Disproportionation

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+6.7	+6.6	+6.6	+6.6

H298 (kcal/mol) = -75.61
S298 (cal/mol*K) = -16.26
G298 (kcal/mol) = -70.77

! Template reaction: Disproportionation ! Flux pairs: C3H6(20), C3H7(14); C3H6(20), C3H5(40); ! Estimated using an average for rate rule [Y_rad;Cmethyl_Csrad] ! Multiplied by reaction path degeneracy 3 C3H6(20)+C3H6(20)=C3H5(40)+C3H7(14) 1.668e+13 -0.192 -0.001

1098.

⇔

Disproportionation

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+6.6	+6.8	+6.9	+6.9

H298 (kcal/mol) = -80.91
S298 (cal/mol*K) = -11.31
G298 (kcal/mol) = -77.54

! Template reaction: Disproportionation ! Flux pairs: C3H6(21), C3H7(14); C3H6(21), C3H5(40); ! Estimated using an average for rate rule [C_rad/H2/Cs;XH_s_Rrad] ! Multiplied by reaction path degeneracy 8 C3H6(21)+C3H6(21)=C3H5(40)+C3H7(14) 1.845e+13 -0.070 1.200

1099.

⇔

H_Abstraction

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+1.3	+3.7	+4.8	+5.5

Arrhenius(A=(0.0002016,'cm^3/(mol*s)'), n=4.75, Ea=(17.2799,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), comment="""Estimated using an average for rate rule [C/H3/Cd\H_Cd\H2;C_rad/H2/Cs] Multiplied by reaction path degeneracy 6""")

H298 (kcal/mol) = -12.90
S298 (cal/mol*K) = -3.79
G298 (kcal/mol) = -11.77

! Template reaction: H_Abstraction ! Flux pairs: C3H6(21), C3H7(14); C3H6(18), C3H5(40); ! Estimated using an average for rate rule [C/H3/Cd\H_Cd\H2;C_rad/H2/Cs] ! Multiplied by reaction path degeneracy 6 C3H6(18)+C3H6(21)=C3H5(40)+C3H7(14) 2.016e-04 4.750 4.130

1100.

⇔

H_Abstraction

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+1.9	+4.1	+5.2	+6.0

Arrhenius(A=(1.866e-10,'m^3/(mol*s)'), n=4.87, Ea=(14.644,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [C/H3/Cs\H2\Cs;Cd_rad] for rate rule [C/H3/Cs\H2\Cs;Cd_pri_rad] Multiplied by reaction path degeneracy 6""")

H298 (kcal/mol) = -3.50
S298 (cal/mol*K) = 0.86
G298 (kcal/mol) = -3.76

! Template reaction: H_Abstraction ! Flux pairs: CCC(10), C3H7(14); C3H4(41), C3H5(40); ! Estimated using template [C/H3/Cs\H2\Cs;Cd_rad] for rate rule [C/H3/Cs\H2\Cs;Cd_pri_rad] ! Multiplied by reaction path degeneracy 6 C3H4(41)+CCC(10)=C3H5(40)+C3H7(14) 1.866e-04 4.870 3.500

1101.

⇔

R_Addition_MultipleBond

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+1.3	+3.2	+4.0	+4.5

Arrhenius(A=(0.00139856,'m^3/(mol*s)'), n=2.42133, Ea=(22.5959,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [Cds_Cds;CsJ-CsHH]""")

H298 (kcal/mol) = -7.98
S298 (cal/mol*K) = -32.46
G298 (kcal/mol) = 1.69

! Template reaction: R_Addition_MultipleBond ! Flux pairs: C3H7(14), C6H12(390); C3H5(40), C6H12(390); ! Estimated using an average for rate rule [Cds_Cds;CsJ-CsHH] C3H5(40)+C3H7(14)=C6H12(390) 1.399e+03 2.421 5.401

1102.

⇔

R_Addition_MultipleBond

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+1.9	+3.7	+4.5	+5.0

Arrhenius(A=(0.00319385,'m^3/(mol*s)'), n=2.443, Ea=(21.4376,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [Cd_R;CsJ-CsHH]""")

H298 (kcal/mol) = -9.19
S298 (cal/mol*K) = -28.66
G298 (kcal/mol) = -0.65

! Template reaction: R_Addition_MultipleBond ! Flux pairs: C3H7(14), C6H12(391); C3H5(40), C6H12(391); ! Estimated using an average for rate rule [Cd_R;CsJ-CsHH] C3H5(40)+C3H7(14)=C6H12(391) 3.194e+03 2.443 5.124

1103.

⇔

R_Recombination

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+7.4	+7.3	+7.3	+7.3

Arrhenius(A=(2.05e+13,'cm^3/(mol*s)'), n=0, Ea=(-0.54392,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""Exact match found for rate rule [C_rad/H2/Cs;C_rad/H2/Cd]""")

H298 (kcal/mol) = -74.38
S298 (cal/mol*K) = -38.90
G298 (kcal/mol) = -62.79

! Template reaction: R_Recombination ! Flux pairs: C3H7(14), C6H12(62); C3H5(40), C6H12(62); ! Exact match found for rate rule [C_rad/H2/Cs;C_rad/H2/Cd] C3H5(40)+C3H7(14)=C6H12(62) 2.050e+13 0.000 -0.130

1105.

⇔

Disproportionation

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+7.1	+7.4	+7.5	+7.6

Arrhenius(A=(430158,'m^3/(mol*s)'), n=0.607794, Ea=(1.90603,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [Y_rad;XH_s_Rrad] Multiplied by reaction path degeneracy 8""")

H298 (kcal/mol) = -91.01
S298 (cal/mol*K) = -9.29
G298 (kcal/mol) = -88.25

! Template reaction: Disproportionation ! Flux pairs: C2H2(26), C3H5(40); C3H6(21), C2H3(13); ! Estimated using an average for rate rule [Y_rad;XH_s_Rrad] ! Multiplied by reaction path degeneracy 8 C3H6(21)+C2H2(26)=C3H5(40)+C2H3(13) 4.302e+11 0.608 0.456

1106.

⇔

Disproportionation

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+7.0	+6.9	+6.9	+6.9

H298 (kcal/mol) = -88.36
S298 (cal/mol*K) = -11.76
G298 (kcal/mol) = -84.86

! Template reaction: Disproportionation ! Flux pairs: C2H2(26), C3H5(40); C3H6(20), C2H3(13); ! Estimated using an average for rate rule [Y_rad;Cmethyl_Csrad] ! Multiplied by reaction path degeneracy 6 C3H6(20)+C2H2(26)=C3H5(40)+C2H3(13) 3.336e+13 -0.192 -0.001

1107.

⇔

H_Abstraction

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+3.1	+5.0	+6.0	+6.6

Arrhenius(A=(1.0904e-06,'m^3/(mol*s)'), n=3.92583, Ea=(14.9508,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [C/H3/Cd\H_Cd\H2;Y_rad] Multiplied by reaction path degeneracy 6""")

H298 (kcal/mol) = -23.00
S298 (cal/mol*K) = -1.77
G298 (kcal/mol) = -22.47

! Template reaction: H_Abstraction ! Flux pairs: C2H2(26), C2H3(13); C3H6(18), C3H5(40); ! Estimated using an average for rate rule [C/H3/Cd\H_Cd\H2;Y_rad] ! Multiplied by reaction path degeneracy 6 C3H6(18)+C2H2(26)=C3H5(40)+C2H3(13) 1.090e+00 3.926 3.573

1108.

⇔

H_Abstraction

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+1.3	+4.0	+5.2	+5.9

Arrhenius(A=(0.0185,'cm^3/(mol*s)'), n=4.34, Ea=(25.5224,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Estimated using template [Cd_pri;Cd_pri_rad] for rate rule [Cd/H2/NonDeC;Cd_Cd\H2_pri_rad] Multiplied by reaction path degeneracy 2""")

H298 (kcal/mol) = -6.60
S298 (cal/mol*K) = -0.21
G298 (kcal/mol) = -6.54

! Template reaction: H_Abstraction ! Flux pairs: C2H3(13), C2H4(8); C3H5(40), C3H4(41); ! Estimated using template [Cd_pri;Cd_pri_rad] for rate rule [Cd/H2/NonDeC;Cd_Cd\H2_pri_rad] ! Multiplied by reaction path degeneracy 2 C3H5(40)+C2H3(13)=C3H4(41)+C2H4(8) 1.850e-02 4.340 6.100

1109.

⇔

R_Addition_MultipleBond

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+3.6	+4.8	+5.4	+5.7

Arrhenius(A=(0.00972165,'m^3/(mol*s)'), n=2.4093, Ea=(8.17985,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [Cds_Cds;CdsJ-H]""")

H298 (kcal/mol) = -21.40
S298 (cal/mol*K) = -30.89
G298 (kcal/mol) = -12.20

! Template reaction: R_Addition_MultipleBond ! Flux pairs: C2H3(13), C5H8(392); C3H5(40), C5H8(392); ! Estimated using an average for rate rule [Cds_Cds;CdsJ-H] C3H5(40)+C2H3(13)=C5H8(392) 9.722e+03 2.409 1.955

1110.

⇔

R_Addition_MultipleBond

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+3.3	+4.7	+5.3	+5.7

Arrhenius(A=(0.013076,'m^3/(mol*s)'), n=2.40977, Ea=(12.7334,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [Cd_R;CdsJ-H]""")

H298 (kcal/mol) = -22.06
S298 (cal/mol*K) = -27.09
G298 (kcal/mol) = -13.99

! Template reaction: R_Addition_MultipleBond ! Flux pairs: C2H3(13), C5H8(393); C3H5(40), C5H8(393); ! Estimated using an average for rate rule [Cd_R;CdsJ-H] C3H5(40)+C2H3(13)=C5H8(393) 1.308e+04 2.410 3.043

1111.

⇔

R_Recombination

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+7.7	+7.7	+7.7	+7.7

H298 (kcal/mol) = -86.95
S298 (cal/mol*K) = -38.68
G298 (kcal/mol) = -75.43

! Template reaction: R_Recombination ! Flux pairs: C2H3(13), C5H8(394); C3H5(40), C5H8(394); ! Estimated using average of templates [Y_rad;C_rad/H2/Cd] + [Cd_pri_rad;Cs_rad] for rate rule [Cd_pri_rad;C_rad/H2/Cd] C3H5(40)+C2H3(13)=C5H8(394) 5.870e+13 -0.033 -0.010

1112.

⇔

Disproportionation

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+6.4	+6.8	+7.0	+7.2

H298 (kcal/mol) = -70.25
S298 (cal/mol*K) = -12.52
G298 (kcal/mol) = -66.52

! Template reaction: Disproportionation ! Flux pairs: C3H4(41), C3H5(40); C2H3(13), C#C(25); ! Estimated using template [Y_rad;CH_d_Rrad] for rate rule [Cd_pri_rad;Cd_Cdrad] ! Multiplied by reaction path degeneracy 2 C3H4(41)+C2H3(13)=C3H5(40)+C#C(25) 6.447e+06 1.902 -1.131

1113.

⇔

H_Abstraction

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+2.8	+4.7	+5.7	+6.3

Arrhenius(A=(5.452e-07,'m^3/(mol*s)'), n=3.92583, Ea=(14.9508,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [C/H3/Cd\H_Cd\H2;Y_rad] for rate rule [C/H3/Cd\H_Cd\H2;Ct_rad/Ct] Multiplied by reaction path degeneracy 3""")

H298 (kcal/mol) = -44.50
S298 (cal/mol*K) = -5.24
G298 (kcal/mol) = -42.94

! Template reaction: H_Abstraction ! Flux pairs: C2H(31), C#C(25); C3H6(18), C3H5(40); ! Estimated using template [C/H3/Cd\H_Cd\H2;Y_rad] for rate rule [C/H3/Cd\H_Cd\H2;Ct_rad/Ct] ! Multiplied by reaction path degeneracy 3 C2H(31)+C3H6(18)=C3H5(40)+C#C(25) 5.452e-01 3.926 3.573

1114.

⇔

R_Addition_MultipleBond

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+0.1	+3.5	+4.8	+5.5

Arrhenius(A=(238000,'cm^3/(mol*s)'), n=2.26, Ea=(12.3,'kcal/mol'), T0=(1,'K'), comment="""Matched reaction 44 C2H2 + allyl <=> C5H7 in R_Addition_MultipleBond/training""")

H298 (kcal/mol) = -10.10
S298 (cal/mol*K) = -27.33
G298 (kcal/mol) = -1.96

! Template reaction: R_Addition_MultipleBond ! Flux pairs: C#C(25), C5H7(395); C3H5(40), C5H7(395); ! Matched reaction 44 C2H2 + allyl <=> C5H7 in R_Addition_MultipleBond/training C3H5(40)+C#C(25)=C5H7(395) 2.380e+05 2.260 12.300

1115.

⇔

1,4_Linear_birad_scission

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+13.0	+13.0	+13.0	+13.0

Arrhenius(A=(1e+13,'s^-1'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [RJJ] Multiplied by reaction path degeneracy 2""")

H298 (kcal/mol) = -54.79
S298 (cal/mol*K) = 17.11
G298 (kcal/mol) = -59.89

! Template reaction: 1,4_Linear_birad_scission ! Flux pairs: C5H7(396), C#C(25); C5H7(396), C3H5(40); ! Exact match found for rate rule [RJJ] ! Multiplied by reaction path degeneracy 2 C5H7(396)=C3H5(40)+C#C(25) 1.000e+13 0.000 0.000

1116.

⇔

1,4_Linear_birad_scission

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+13.3	+13.3	+13.3	+13.3

Arrhenius(A=(2e+13,'s^-1'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [RJJ] Multiplied by reaction path degeneracy 4""")

H298 (kcal/mol) = -55.45
S298 (cal/mol*K) = 20.91
G298 (kcal/mol) = -61.69

! Template reaction: 1,4_Linear_birad_scission ! Flux pairs: C5H7(397), C#C(25); C5H7(397), C3H5(40); ! Exact match found for rate rule [RJJ] ! Multiplied by reaction path degeneracy 4 C5H7(397)=C3H5(40)+C#C(25) 2.000e+13 0.000 0.000

1118.

⇔

Disproportionation

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+6.2	+6.5	+6.5	+6.6

H298 (kcal/mol) = -61.41
S298 (cal/mol*K) = -10.07
G298 (kcal/mol) = -58.41

! Template reaction: Disproportionation ! Flux pairs: C3H4(41), C3H5(40); C3H6(21), C3H5(32); ! Estimated using an average for rate rule [C_rad/H2/Cd;XH_s_Rrad] ! Multiplied by reaction path degeneracy 4 C3H4(41)+C3H6(21)=C3H5(32)+C3H5(40) 8.351e+12 -0.070 1.122

1119.

⇔

Disproportionation

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+6.9	+6.8	+6.7	+6.7

H298 (kcal/mol) = -58.76
S298 (cal/mol*K) = -12.54
G298 (kcal/mol) = -55.03

! Template reaction: Disproportionation ! Flux pairs: C3H4(41), C3H5(40); C3H6(20), C3H5(32); ! Exact match found for rate rule [C_rad/H2/Cd;Cmethyl_Csrad] ! Multiplied by reaction path degeneracy 3 C3H4(41)+C3H6(20)=C3H5(32)+C3H5(40) 6.870e+13 -0.350 -0.130

1120.

⇔

H_Abstraction

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	-2.8	+1.8	+3.6	+4.7

Arrhenius(A=(9.12646e-09,'m^3/(mol*s)'), n=4.34, Ea=(61.6094,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [C/H3/OneDe;C_rad/H2/Cd] for rate rule [C/H3/OneDe;C_rad/H2/Cd\H_Cd\H2] Multiplied by reaction path degeneracy 5""")

H298 (kcal/mol) = -6.60
S298 (cal/mol*K) = 2.55
G298 (kcal/mol) = -7.36

! Template reaction: H_Abstraction ! Flux pairs: C3H5(32), C3H4(41); C3H5(40), C3H6(18); ! Estimated using template [C/H3/OneDe;C_rad/H2/Cd] for rate rule [C/H3/OneDe;C_rad/H2/Cd\H_Cd\H2] ! Multiplied by reaction path degeneracy 5 C3H5(32)+C3H5(40)=C3H4(41)+C3H6(18) 9.126e-03 4.340 14.725

1121.

⇔

H_Abstraction

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+2.8	+4.7	+5.7	+6.3

Arrhenius(A=(5.452e-07,'m^3/(mol*s)'), n=3.92583, Ea=(14.9508,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [C/H3/Cd\H_Cd\H2;Y_rad] Multiplied by reaction path degeneracy 3""")

H298 (kcal/mol) = -20.80
S298 (cal/mol*K) = -3.56
G298 (kcal/mol) = -19.74

! Template reaction: H_Abstraction ! Flux pairs: C3H4(42), C3H5(32); C3H6(18), C3H5(40); ! Estimated using an average for rate rule [C/H3/Cd\H_Cd\H2;Y_rad] ! Multiplied by reaction path degeneracy 3 C3H4(42)+C3H6(18)=C3H5(32)+C3H5(40) 5.452e-01 3.926 3.573

1122.

⇔

R_Addition_MultipleBond

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+3.6	+4.8	+5.4	+5.7

Arrhenius(A=(0.00972165,'m^3/(mol*s)'), n=2.4093, Ea=(8.17985,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [Cds_Cds;CdsJ-H]""")

H298 (kcal/mol) = -21.40
S298 (cal/mol*K) = -30.89
G298 (kcal/mol) = -12.20

! Template reaction: R_Addition_MultipleBond ! Flux pairs: C3H5(32), C6H10(398); C3H5(40), C6H10(398); ! Estimated using an average for rate rule [Cds_Cds;CdsJ-H] C3H5(32)+C3H5(40)=C6H10(398) 9.722e+03 2.409 1.955

1123.

⇔

R_Addition_MultipleBond

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+3.3	+4.7	+5.3	+5.7

Arrhenius(A=(0.013076,'m^3/(mol*s)'), n=2.40977, Ea=(12.7334,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [Cd_R;CdsJ-H]""")

H298 (kcal/mol) = -22.06
S298 (cal/mol*K) = -27.09
G298 (kcal/mol) = -13.99

! Template reaction: R_Addition_MultipleBond ! Flux pairs: C3H5(32), C6H10(399); C3H5(40), C6H10(399); ! Estimated using an average for rate rule [Cd_R;CdsJ-H] C3H5(32)+C3H5(40)=C6H10(399) 1.308e+04 2.410 3.043

1124.

⇔

R_Recombination

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+7.7	+7.7	+7.7	+7.7

H298 (kcal/mol) = -86.95
S298 (cal/mol*K) = -37.30
G298 (kcal/mol) = -75.84

! Template reaction: R_Recombination ! Flux pairs: C3H5(32), C6H10(170); C3H5(40), C6H10(170); ! Estimated using average of templates [Y_rad;C_rad/H2/Cd] + [Cd_pri_rad;Cs_rad] for rate rule [Cd_pri_rad;C_rad/H2/Cd] C3H5(32)+C3H5(40)=C6H10(170) 5.870e+13 -0.033 -0.010

1125.

⇔

Disproportionation

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+3.4	+4.7	+5.1	+5.3

Arrhenius(A=(9.64e+11,'cm^3/(mol*s)','*|/',2), n=0, Ea=(25.104,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""Exact match found for rate rule [C_rad/H2/Cs;Cdpri_Csrad]""")

H298 (kcal/mol) = -43.02
S298 (cal/mol*K) = -7.00
G298 (kcal/mol) = -40.94

! Template reaction: Disproportionation ! Flux pairs: C4H7(28), C4H8(27); C3H5(40), C3H4(356); ! Exact match found for rate rule [C_rad/H2/Cs;Cdpri_Csrad] C3H5(40)+C4H7(28)=C3H4(356)+C4H8(27) 9.640e+11 0.000 6.000

1126.

⇔

Disproportionation

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+6.8	+7.1	+7.2	+7.3

Arrhenius(A=(215079,'m^3/(mol*s)'), n=0.607794, Ea=(1.90603,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [Y_rad;XH_s_Rrad] Multiplied by reaction path degeneracy 4""")

H298 (kcal/mol) = -52.00
S298 (cal/mol*K) = 0.24
G298 (kcal/mol) = -52.08

! Template reaction: Disproportionation ! Flux pairs: C4H6(54), C3H5(40); C3H6(21), C4H7(28); ! Estimated using an average for rate rule [Y_rad;XH_s_Rrad] ! Multiplied by reaction path degeneracy 4 C3H6(21)+C4H6(54)=C3H5(40)+C4H7(28) 2.151e+11 0.608 0.456

1127.

⇔

Disproportionation

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+6.7	+6.6	+6.6	+6.6

H298 (kcal/mol) = -49.35
S298 (cal/mol*K) = -2.23
G298 (kcal/mol) = -48.69

! Template reaction: Disproportionation ! Flux pairs: C4H6(54), C3H5(40); C3H6(20), C4H7(28); ! Estimated using an average for rate rule [Y_rad;Cmethyl_Csrad] ! Multiplied by reaction path degeneracy 3 C3H6(20)+C4H6(54)=C3H5(40)+C4H7(28) 1.668e+13 -0.192 -0.001

1128.

⇔

Disproportionation

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+6.5	+6.7	+6.8	+6.8

H298 (kcal/mol) = -91.01
S298 (cal/mol*K) = -10.67
G298 (kcal/mol) = -87.84

! Template reaction: Disproportionation ! Flux pairs: C4H6(34), C3H5(40); C3H6(21), C4H7(28); ! Estimated using an average for rate rule [Cd_pri_rad;XH_s_Rrad] ! Multiplied by reaction path degeneracy 4 C4H6(34)+C3H6(21)=C3H5(40)+C4H7(28) 2.584e+13 -0.140 1.200

1129.

⇔

Disproportionation

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+6.8	+6.6	+6.4	+6.3

H298 (kcal/mol) = -88.36
S298 (cal/mol*K) = -13.14
G298 (kcal/mol) = -84.45

! Template reaction: Disproportionation ! Flux pairs: C4H6(34), C3H5(40); C3H6(20), C4H7(28); ! Exact match found for rate rule [Cd_pri_rad;Cmethyl_Csrad] ! Multiplied by reaction path degeneracy 3 C4H6(34)+C3H6(20)=C3H5(40)+C4H7(28) 4.560e+14 -0.700 0.000

1130.

⇔

Disproportionation

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+6.7	+6.7	+6.7	+6.7

H298 (kcal/mol) = -71.34
S298 (cal/mol*K) = -7.66
G298 (kcal/mol) = -69.06

! Template reaction: Disproportionation ! Flux pairs: C3H4(41), C3H5(40); C4H8(16), C4H7(28); ! Exact match found for rate rule [Cd_pri_rad;C/H2/Nd_Csrad] ! Multiplied by reaction path degeneracy 4 C3H4(41)+C4H8(16)=C3H5(40)+C4H7(28) 4.840e+12 0.000 0.000

1131.

⇔

Disproportionation

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+6.8	+6.6	+6.4	+6.3

H298 (kcal/mol) = -68.69
S298 (cal/mol*K) = -10.75
G298 (kcal/mol) = -65.49

! Template reaction: Disproportionation ! Flux pairs: C3H4(41), C3H5(40); C4H8(57), C4H7(28); ! Exact match found for rate rule [Cd_pri_rad;Cmethyl_Csrad] ! Multiplied by reaction path degeneracy 3 C3H4(41)+C4H8(57)=C3H5(40)+C4H7(28) 4.560e+14 -0.700 0.000

1132.

⇔

H_Abstraction

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+3.4	+4.6	+5.4	+5.9

Arrhenius(A=(0.00378,'cm^3/(mol*s)'), n=4.34, Ea=(-0.8368,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Estimated using template [C/H3/Cd;Cd_rad/NonDeC] for rate rule [C/H3/Cd\H_Cd\H2;Cd_Cd\H2_rad/Cs] Multiplied by reaction path degeneracy 3""")

H298 (kcal/mol) = -20.80
S298 (cal/mol*K) = -3.56
G298 (kcal/mol) = -19.74

! Template reaction: H_Abstraction ! Flux pairs: C4H6(55), C4H7(28); C3H6(18), C3H5(40); ! Estimated using template [C/H3/Cd;Cd_rad/NonDeC] for rate rule [C/H3/Cd\H_Cd\H2;Cd_Cd\H2_rad/Cs] ! Multiplied by reaction path degeneracy 3 C3H6(18)+C4H6(55)=C3H5(40)+C4H7(28) 3.780e-03 4.340 -0.200

1133.

⇔

H_Abstraction

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+3.5	+4.8	+5.6	+6.1

Arrhenius(A=(0.00666,'cm^3/(mol*s)'), n=4.34, Ea=(0.4184,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Estimated using template [C/H3/Cd;Cd_pri_rad] for rate rule [C/H3/Cd\H_Cd\H2;Cd_Cd\H\Cs_pri_rad] Multiplied by reaction path degeneracy 3""")

H298 (kcal/mol) = -23.00
S298 (cal/mol*K) = -3.14
G298 (kcal/mol) = -22.06

! Template reaction: H_Abstraction ! Flux pairs: C4H6(34), C4H7(28); C3H6(18), C3H5(40); ! Estimated using template [C/H3/Cd;Cd_pri_rad] for rate rule [C/H3/Cd\H_Cd\H2;Cd_Cd\H\Cs_pri_rad] ! Multiplied by reaction path degeneracy 3 C4H6(34)+C3H6(18)=C3H5(40)+C4H7(28) 6.660e-03 4.340 0.100

1134.

⇔

H_Abstraction

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+2.6	+4.6	+5.6	+6.3

H298 (kcal/mol) = -3.50
S298 (cal/mol*K) = -0.52
G298 (kcal/mol) = -3.34

! Template reaction: H_Abstraction ! Flux pairs: C4H8(27), C4H7(28); C3H4(41), C3H5(40); ! Exact match found for rate rule [C/H3/Cs;Cd_pri_rad] ! Multiplied by reaction path degeneracy 3 C3H4(41)+C4H8(27)=C3H5(40)+C4H7(28) 2.124e-02 4.340 3.400

1135.

⇔

R_Addition_MultipleBond

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	-1.3	+2.3	+3.7	+4.5

Arrhenius(A=(10600,'cm^3/(mol*s)'), n=2.41, Ea=(56.0656,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [Cds-CsH_Cds-HH;CsJ-CdHH]""")

H298 (kcal/mol) = -7.98
S298 (cal/mol*K) = -32.76
G298 (kcal/mol) = 1.78

! Template reaction: R_Addition_MultipleBond ! Flux pairs: C4H7(28), C7H12(400); C3H5(40), C7H12(400); ! Exact match found for rate rule [Cds-CsH_Cds-HH;CsJ-CdHH] C3H5(40)+C4H7(28)=C7H12(400) 1.060e+04 2.410 13.400

1136.

⇔

R_Addition_MultipleBond

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	-0.2	+3.0	+4.3	+5.0

Arrhenius(A=(22200,'cm^3/(mol*s)'), n=2.41, Ea=(48.5762,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [Cds-HH_Cds-CsH;CsJ-CdHH]""")

H298 (kcal/mol) = -9.19
S298 (cal/mol*K) = -28.89
G298 (kcal/mol) = -0.58

! Template reaction: R_Addition_MultipleBond ! Flux pairs: C4H7(28), C7H12(401); C3H5(40), C7H12(401); ! Exact match found for rate rule [Cds-HH_Cds-CsH;CsJ-CdHH] C3H5(40)+C4H7(28)=C7H12(401) 2.220e+04 2.410 11.610

1137.

⇔

R_Addition_MultipleBond

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+1.3	+3.2	+4.0	+4.5

Arrhenius(A=(0.00139856,'m^3/(mol*s)'), n=2.42133, Ea=(22.5959,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [Cds_Cds;CsJ-CsHH]""")

H298 (kcal/mol) = -7.98
S298 (cal/mol*K) = -32.46
G298 (kcal/mol) = 1.69

! Template reaction: R_Addition_MultipleBond ! Flux pairs: C4H7(28), C7H12(402); C3H5(40), C7H12(402); ! Estimated using an average for rate rule [Cds_Cds;CsJ-CsHH] C3H5(40)+C4H7(28)=C7H12(402) 1.399e+03 2.421 5.401

1138.

⇔

R_Addition_MultipleBond

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+1.9	+3.7	+4.5	+5.0

Arrhenius(A=(0.00319385,'m^3/(mol*s)'), n=2.443, Ea=(21.4376,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [Cd_R;CsJ-CsHH]""")

H298 (kcal/mol) = -9.19
S298 (cal/mol*K) = -28.66
G298 (kcal/mol) = -0.65

! Template reaction: R_Addition_MultipleBond ! Flux pairs: C4H7(28), C7H12(403); C3H5(40), C7H12(403); ! Estimated using an average for rate rule [Cd_R;CsJ-CsHH] C3H5(40)+C4H7(28)=C7H12(403) 3.194e+03 2.443 5.124

1139.

⇔

1,4_Linear_birad_scission

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+13.0	+13.0	+13.0	+13.0

Arrhenius(A=(1e+13,'s^-1'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [RJJ] Multiplied by reaction path degeneracy 2""")

H298 (kcal/mol) = -56.00
S298 (cal/mol*K) = 18.66
G298 (kcal/mol) = -61.56

! Template reaction: 1,4_Linear_birad_scission ! Flux pairs: C7H12(404), C4H7(28); C7H12(404), C3H5(40); ! Exact match found for rate rule [RJJ] ! Multiplied by reaction path degeneracy 2 C7H12(404)=C3H5(40)+C4H7(28) 1.000e+13 0.000 0.000

1140.

⇔

1,4_Linear_birad_scission

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+13.3	+13.3	+13.3	+13.3

Arrhenius(A=(2e+13,'s^-1'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [RJJ] Multiplied by reaction path degeneracy 4""")

H298 (kcal/mol) = -57.21
S298 (cal/mol*K) = 22.46
G298 (kcal/mol) = -63.91

! Template reaction: 1,4_Linear_birad_scission ! Flux pairs: C7H12(405), C4H7(28); C7H12(405), C3H5(40); ! Exact match found for rate rule [RJJ] ! Multiplied by reaction path degeneracy 4 C7H12(405)=C3H5(40)+C4H7(28) 2.000e+13 0.000 0.000

1141.

⇔

1,4_Linear_birad_scission

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+13.0	+13.0	+13.0	+13.0

Arrhenius(A=(1e+13,'s^-1'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [RJJ] Multiplied by reaction path degeneracy 2""")

H298 (kcal/mol) = -58.01
S298 (cal/mol*K) = 22.53
G298 (kcal/mol) = -64.73

! Template reaction: 1,4_Linear_birad_scission ! Flux pairs: C7H12(406), C4H7(28); C7H12(406), C3H5(40); ! Exact match found for rate rule [RJJ] ! Multiplied by reaction path degeneracy 2 C7H12(406)=C3H5(40)+C4H7(28) 1.000e+13 0.000 0.000

1142.

⇔

1,4_Linear_birad_scission

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+13.3	+13.3	+13.3	+13.3

Arrhenius(A=(2e+13,'s^-1'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [RJJ] Multiplied by reaction path degeneracy 4""")

H298 (kcal/mol) = -59.22
S298 (cal/mol*K) = 26.32
G298 (kcal/mol) = -67.07

! Template reaction: 1,4_Linear_birad_scission ! Flux pairs: C7H12(407), C4H7(28); C7H12(407), C3H5(40); ! Exact match found for rate rule [RJJ] ! Multiplied by reaction path degeneracy 4 C7H12(407)=C3H5(40)+C4H7(28) 2.000e+13 0.000 0.000

1143.

⇔

R_Recombination

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+7.4	+7.3	+7.3	+7.3

Arrhenius(A=(2.05e+13,'cm^3/(mol*s)'), n=0, Ea=(-0.54392,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""Exact match found for rate rule [C_rad/H2/Cs;C_rad/H2/Cd]""")

H298 (kcal/mol) = -74.38
S298 (cal/mol*K) = -40.27
G298 (kcal/mol) = -62.38

! Template reaction: R_Recombination ! Flux pairs: C4H7(28), C7H12(408); C3H5(40), C7H12(408); ! Exact match found for rate rule [C_rad/H2/Cs;C_rad/H2/Cd] C3H5(40)+C4H7(28)=C7H12(408) 2.050e+13 0.000 -0.130

1144.

⇔

2+2_cycloaddition_Cd

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	-13.7	-4.1	-0.9	+0.7

H298 (kcal/mol) = -4.43
S298 (cal/mol*K) = -41.57
G298 (kcal/mol) = 7.96

! Template reaction: 2+2_cycloaddition_Cd ! Flux pairs: C4H7(28), C7H12(409); C3H5(40), C7H12(409); ! Estimated using template [db;doublebond] for rate rule [db_2H_HNd;mb_db] ! Multiplied by reaction path degeneracy 4 C3H5(40)+C4H7(28)=C7H12(409) 2.768e+11 0.000 43.720

1145.

⇔

2+2_cycloaddition_Cd

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	-13.7	-4.1	-0.9	+0.7

H298 (kcal/mol) = -4.43
S298 (cal/mol*K) = -41.57
G298 (kcal/mol) = 7.96

! Template reaction: 2+2_cycloaddition_Cd ! Flux pairs: C4H7(28), C7H12(410); C3H5(40), C7H12(410); ! Estimated using template [db;doublebond] for rate rule [db_2H_HNd;mb_db_2H] ! Multiplied by reaction path degeneracy 4 C3H5(40)+C4H7(28)=C7H12(410) 2.768e+11 0.000 43.720

1146.

⇔

Disproportionation

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+3.4	+4.7	+5.1	+5.3

Arrhenius(A=(9.64e+11,'cm^3/(mol*s)','*|/',2), n=0, Ea=(25.104,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""Exact match found for rate rule [C_rad/H2/Cs;Cdpri_Csrad]""")

H298 (kcal/mol) = -43.02
S298 (cal/mol*K) = -7.30
G298 (kcal/mol) = -40.85

! Template reaction: Disproportionation ! Flux pairs: C4H7(50), CC1CC1(93); C3H5(40), C3H4(356); ! Exact match found for rate rule [C_rad/H2/Cs;Cdpri_Csrad] C3H5(40)+C4H7(50)=CC1CC1(93)+C3H4(356) 9.640e+11 0.000 6.000

1147.

⇔

Disproportionation

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+6.0	+5.9	+5.9	+5.9

Arrhenius(A=(7.83e+11,'cm^3/(mol*s)','*|/',3), n=0, Ea=(-0.54392,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""Exact match found for rate rule [C_rad/H2/Cd;C/H/NdNd_Csrad]""")

H298 (kcal/mol) = -42.66
S298 (cal/mol*K) = -4.38
G298 (kcal/mol) = -41.36

! Template reaction: Disproportionation ! Flux pairs: C4H7(50), C4H6(87); C3H5(40), C3H6(18); ! Exact match found for rate rule [C_rad/H2/Cd;C/H/NdNd_Csrad] C3H5(40)+C4H7(50)=C3H6(18)+C4H6(87) 7.830e+11 0.000 -0.130

1148.

⇔

Disproportionation

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+6.6	+6.8	+6.8	+6.8

H298 (kcal/mol) = -85.81
S298 (cal/mol*K) = -13.79
G298 (kcal/mol) = -81.71

! Template reaction: Disproportionation ! Flux pairs: C4H6(91), C4H7(50); C3H6(21), C3H5(40); ! Estimated using an average for rate rule [C_rad/H/NonDeC;XH_s_Rrad] ! Multiplied by reaction path degeneracy 4 C3H6(21)+C4H6(91)=C3H5(40)+C4H7(50) 7.888e+13 -0.280 1.200

1149.

⇔

Disproportionation

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+6.9	+6.7	+6.6	+6.5

H298 (kcal/mol) = -83.16
S298 (cal/mol*K) = -16.26
G298 (kcal/mol) = -78.32

! Template reaction: Disproportionation ! Flux pairs: C4H6(91), C4H7(50); C3H6(20), C3H5(40); ! Exact match found for rate rule [C_rad/H/NonDeC;Cmethyl_Csrad] ! Multiplied by reaction path degeneracy 3 C3H6(20)+C4H6(91)=C3H5(40)+C4H7(50) 6.330e+14 -0.700 0.000

1150.

⇔

H_Abstraction

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+0.7	+3.0	+4.2	+4.9

Arrhenius(A=(9.69775e-11,'m^3/(mol*s)'), n=4.655, Ea=(17.4473,'kJ/mol'), T0=(1,'K'), comment="""Estimated using average of templates [C/H3/Cd;C_rad/H/NonDeC] + [C/H3/Cd\H_Cd\H2;C_sec_rad] for rate rule [C/H3/Cd\H_Cd\H2;C_rad/H/NonDeC] Multiplied by reaction path degeneracy 3""")

H298 (kcal/mol) = -17.80
S298 (cal/mol*K) = -6.26
G298 (kcal/mol) = -15.93

! Template reaction: H_Abstraction ! Flux pairs: C4H6(91), C4H7(50); C3H6(18), C3H5(40); ! Estimated using average of templates [C/H3/Cd;C_rad/H/NonDeC] + [C/H3/Cd\H_Cd\H2;C_sec_rad] for rate rule [C/H3/Cd\H_Cd\H2;C_rad/H/NonDeC] ! Multiplied by reaction path degeneracy 3 C3H6(18)+C4H6(91)=C3H5(40)+C4H7(50) 9.698e-05 4.655 4.170

1151.

⇔

H_Abstraction

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+2.1	+4.2	+5.3	+6.0

H298 (kcal/mol) = -3.50
S298 (cal/mol*K) = -0.22
G298 (kcal/mol) = -3.43

! Template reaction: H_Abstraction ! Flux pairs: CC1CC1(93), C4H7(50); C3H4(41), C3H5(40); ! Estimated using average of templates [C/H3/Cs;Cd_pri_rad] + [C/H3/Cs\TwoNonDe;Cd_rad] for rate rule [C/H3/Cs\TwoNonDe;Cd_pri_rad] ! Multiplied by reaction path degeneracy 3 C3H4(41)+CC1CC1(93)=C3H5(40)+C4H7(50) 1.408e-03 4.605 3.450

1152.

⇔

R_Addition_MultipleBond

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+1.3	+3.2	+4.0	+4.5

Arrhenius(A=(0.00139856,'m^3/(mol*s)'), n=2.42133, Ea=(22.5959,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [Cds_Cds;CsJ-CsHH]""")

H298 (kcal/mol) = -8.78
S298 (cal/mol*K) = -32.76
G298 (kcal/mol) = 0.98

! Template reaction: R_Addition_MultipleBond ! Flux pairs: C4H7(50), C7H12(411); C3H5(40), C7H12(411); ! Estimated using an average for rate rule [Cds_Cds;CsJ-CsHH] C3H5(40)+C4H7(50)=C7H12(411) 1.399e+03 2.421 5.401

1153.

⇔

R_Addition_MultipleBond

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+1.9	+3.7	+4.5	+5.0

Arrhenius(A=(0.00319385,'m^3/(mol*s)'), n=2.443, Ea=(21.4376,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [Cd_R;CsJ-CsHH]""")

H298 (kcal/mol) = -9.19
S298 (cal/mol*K) = -28.96
G298 (kcal/mol) = -0.56

! Template reaction: R_Addition_MultipleBond ! Flux pairs: C4H7(50), C7H12(412); C3H5(40), C7H12(412); ! Estimated using an average for rate rule [Cd_R;CsJ-CsHH] C3H5(40)+C4H7(50)=C7H12(412) 3.194e+03 2.443 5.124

1154.

⇔

R_Recombination

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+7.4	+7.3	+7.3	+7.3

Arrhenius(A=(2.05e+13,'cm^3/(mol*s)'), n=0, Ea=(-0.54392,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""Exact match found for rate rule [C_rad/H2/Cs;C_rad/H2/Cd]""")

H298 (kcal/mol) = -74.38
S298 (cal/mol*K) = -39.20
G298 (kcal/mol) = -62.70

! Template reaction: R_Recombination ! Flux pairs: C4H7(50), C7H12(413); C3H5(40), C7H12(413); ! Exact match found for rate rule [C_rad/H2/Cs;C_rad/H2/Cd] C3H5(40)+C4H7(50)=C7H12(413) 2.050e+13 0.000 -0.130

1155.

⇔

Disproportionation

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+6.5	+6.7	+6.8	+6.8

H298 (kcal/mol) = -91.01
S298 (cal/mol*K) = -12.04
G298 (kcal/mol) = -87.43

! Template reaction: Disproportionation ! Flux pairs: C4H5(36), C3H5(40); C3H6(21), C4H6(30); ! Estimated using an average for rate rule [Cd_pri_rad;XH_s_Rrad] ! Multiplied by reaction path degeneracy 4 C4H5(36)+C3H6(21)=C3H5(40)+C4H6(30) 2.584e+13 -0.140 1.200

1156.

⇔

Disproportionation

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+6.8	+6.6	+6.4	+6.3

H298 (kcal/mol) = -88.36
S298 (cal/mol*K) = -14.51
G298 (kcal/mol) = -84.04

! Template reaction: Disproportionation ! Flux pairs: C4H5(36), C3H5(40); C3H6(20), C4H6(30); ! Exact match found for rate rule [Cd_pri_rad;Cmethyl_Csrad] ! Multiplied by reaction path degeneracy 3 C4H5(36)+C3H6(20)=C3H5(40)+C4H6(30) 4.560e+14 -0.700 0.000

1157.

⇔

Disproportionation

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+6.4	+6.4	+6.4	+6.4

H298 (kcal/mol) = -75.30
S298 (cal/mol*K) = -14.36
G298 (kcal/mol) = -71.03

! Template reaction: Disproportionation ! Flux pairs: C3H4(41), C3H5(40); C4H7(28), C4H6(30); ! Estimated using template [Cd_pri_rad;Cpri_Rrad] for rate rule [Cd_pri_rad;C/H2/De_Csrad] ! Multiplied by reaction path degeneracy 2 C3H4(41)+C4H7(28)=C3H5(40)+C4H6(30) 2.420e+12 0.000 0.000

1158.

⇔

Disproportionation

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+6.8	+6.6	+6.4	+6.3

H298 (kcal/mol) = -59.29
S298 (cal/mol*K) = -7.97
G298 (kcal/mol) = -56.92

! Template reaction: Disproportionation ! Flux pairs: C3H4(41), C3H5(40); C4H7(52), C4H6(30); ! Estimated using template [Cd_pri_rad;Cmethyl_Csrad] for rate rule [Cd_pri_rad;Cmethyl_Csrad/H/Cd] ! Multiplied by reaction path degeneracy 3 C3H4(41)+C4H7(52)=C3H5(40)+C4H6(30) 4.560e+14 -0.700 0.000

1159.

⇔

H_Abstraction

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	-0.2	+2.8	+4.2	+5.0

Arrhenius(A=(0.00309,'cm^3/(mol*s)'), n=4.34, Ea=(32.2168,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Estimated using template [C/H3/Cd;Cd_rad/Cd] for rate rule [C/H3/Cd\H_Cd\H2;Cd_rad/Cd] Multiplied by reaction path degeneracy 3""")

H298 (kcal/mol) = -11.60
S298 (cal/mol*K) = -3.84
G298 (kcal/mol) = -10.46

! Template reaction: H_Abstraction ! Flux pairs: C4H5(106), C4H6(30); C3H6(18), C3H5(40); ! Estimated using template [C/H3/Cd;Cd_rad/Cd] for rate rule [C/H3/Cd\H_Cd\H2;Cd_rad/Cd] ! Multiplied by reaction path degeneracy 3 C3H6(18)+C4H5(106)=C3H5(40)+C4H6(30) 3.090e-03 4.340 7.700

1160.

⇔

H_Abstraction

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+3.5	+4.8	+5.6	+6.1

Arrhenius(A=(0.00666,'cm^3/(mol*s)'), n=4.34, Ea=(0.4184,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Estimated using template [C/H3/Cd;Cd_pri_rad] for rate rule [C/H3/Cd\H_Cd\H2;Cd_pri_rad] Multiplied by reaction path degeneracy 3""")

H298 (kcal/mol) = -23.00
S298 (cal/mol*K) = -4.52
G298 (kcal/mol) = -21.65

! Template reaction: H_Abstraction ! Flux pairs: C4H5(36), C4H6(30); C3H6(18), C3H5(40); ! Estimated using template [C/H3/Cd;Cd_pri_rad] for rate rule [C/H3/Cd\H_Cd\H2;Cd_pri_rad] ! Multiplied by reaction path degeneracy 3 C4H5(36)+C3H6(18)=C3H5(40)+C4H6(30) 6.660e-03 4.340 0.100

1161.

⇔

R_Addition_MultipleBond

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	-0.9	+2.8	+4.2	+4.9

H298 (kcal/mol) = -4.57
S298 (cal/mol*K) = -27.44
G298 (kcal/mol) = 3.61

! Template reaction: R_Addition_MultipleBond ! Flux pairs: C4H6(30), C7H11(414); C3H5(40), C7H11(414); ! Exact match found for rate rule [Cds-CdH_Cds-HH;CsJ-CdHH] ! Multiplied by reaction path degeneracy 2 C3H5(40)+C4H6(30)=C7H11(414) 2.800e+04 2.410 13.350

1162.

⇔

R_Addition_MultipleBond

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+1.4	+4.0	+5.1	+5.7

H298 (kcal/mol) = -18.42
S298 (cal/mol*K) = -31.06
G298 (kcal/mol) = -9.16

! Template reaction: R_Addition_MultipleBond ! Flux pairs: C4H6(30), C7H11(415); C3H5(40), C7H11(415); ! Exact match found for rate rule [Cds-HH_Cds-CdH;CsJ-CdHH] ! Multiplied by reaction path degeneracy 2 C3H5(40)+C4H6(30)=C7H11(415) 4.980e+04 2.410 8.810

1163.

⇔

1,4_Linear_birad_scission

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+13.0	+13.0	+13.0	+13.0

Arrhenius(A=(1e+13,'s^-1'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [RJJ] Multiplied by reaction path degeneracy 2""")

H298 (kcal/mol) = -46.77
S298 (cal/mol*K) = 20.83
G298 (kcal/mol) = -52.98

! Template reaction: 1,4_Linear_birad_scission ! Flux pairs: C7H11(416), C4H6(30); C7H11(416), C3H5(40); ! Exact match found for rate rule [RJJ] ! Multiplied by reaction path degeneracy 2 C7H11(416)=C3H5(40)+C4H6(30) 1.000e+13 0.000 0.000

1164.

⇔

1,4_Linear_birad_scission

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+13.3	+13.3	+13.3	+13.3

Arrhenius(A=(2e+13,'s^-1'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [RJJ] Multiplied by reaction path degeneracy 4""")

H298 (kcal/mol) = -47.18
S298 (cal/mol*K) = 24.63
G298 (kcal/mol) = -54.52

! Template reaction: 1,4_Linear_birad_scission ! Flux pairs: C7H11(417), C4H6(30); C7H11(417), C3H5(40); ! Exact match found for rate rule [RJJ] ! Multiplied by reaction path degeneracy 4 C7H11(417)=C3H5(40)+C4H6(30) 2.000e+13 0.000 0.000

1165.

⇔

1,4_Linear_birad_scission

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+13.0	+13.0	+13.0	+13.0

Arrhenius(A=(1e+13,'s^-1'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [RJJ] Multiplied by reaction path degeneracy 2""")

H298 (kcal/mol) = -60.62
S298 (cal/mol*K) = 17.21
G298 (kcal/mol) = -65.75

! Template reaction: 1,4_Linear_birad_scission ! Flux pairs: C7H11(418), C4H6(30); C7H11(418), C3H5(40); ! Exact match found for rate rule [RJJ] ! Multiplied by reaction path degeneracy 2 C7H11(418)=C3H5(40)+C4H6(30) 1.000e+13 0.000 0.000

1166.

⇔

1,4_Linear_birad_scission

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+13.3	+13.3	+13.3	+13.3

Arrhenius(A=(2e+13,'s^-1'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [RJJ] Multiplied by reaction path degeneracy 4""")

H298 (kcal/mol) = -61.83
S298 (cal/mol*K) = 21.01
G298 (kcal/mol) = -68.09

! Template reaction: 1,4_Linear_birad_scission ! Flux pairs: C7H11(419), C4H6(30); C7H11(419), C3H5(40); ! Exact match found for rate rule [RJJ] ! Multiplied by reaction path degeneracy 4 C7H11(419)=C3H5(40)+C4H6(30) 2.000e+13 0.000 0.000

1167.

⇔

Diels_alder_addition

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	-7.3	-1.6	+0.3	+1.3

H298 (kcal/mol) = -26.03
S298 (cal/mol*K) = -42.61
G298 (kcal/mol) = -13.33

! Template reaction: Diels_alder_addition ! Flux pairs: C4H6(30), C7H11(420); C3H5(40), C7H11(420); ! Estimated using an average for rate rule [diene_unsub_unsub_out;diene_in_2H;ene] ! Multiplied by reaction path degeneracy 4 C3H5(40)+C4H6(30)=C7H11(420) 4.241e+07 0.735 24.985

1168.

⇔

2+2_cycloaddition_Cd

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	-13.4	-3.8	-0.6	+1.0

Arrhenius(A=(5.536e+11,'cm^3/(mol*s)'), n=0, Ea=(182.924,'kJ/mol'), T0=(1,'K'), Tmin=(723,'K'), Tmax=(786,'K'), comment="""Estimated using template [db;doublebond] for rate rule [db_2H_HDe;mb_db] Multiplied by reaction path degeneracy 8""")

H298 (kcal/mol) = -0.22
S298 (cal/mol*K) = -36.25
G298 (kcal/mol) = 10.58

! Template reaction: 2+2_cycloaddition_Cd ! Flux pairs: C4H6(30), C7H11(421); C3H5(40), C7H11(421); ! Estimated using template [db;doublebond] for rate rule [db_2H_HDe;mb_db] ! Multiplied by reaction path degeneracy 8 C3H5(40)+C4H6(30)=C7H11(421) 5.536e+11 0.000 43.720

1169.

⇔

2+2_cycloaddition_Cd

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	-13.4	-3.8	-0.6	+1.0

Arrhenius(A=(5.536e+11,'cm^3/(mol*s)'), n=0, Ea=(182.924,'kJ/mol'), T0=(1,'K'), Tmin=(723,'K'), Tmax=(786,'K'), comment="""Estimated using template [db;doublebond] for rate rule [db_2H_HDe;mb_db_2H] Multiplied by reaction path degeneracy 8""")

H298 (kcal/mol) = -0.22
S298 (cal/mol*K) = -36.25
G298 (kcal/mol) = 10.58

! Template reaction: 2+2_cycloaddition_Cd ! Flux pairs: C4H6(30), C7H11(422); C3H5(40), C7H11(422); ! Estimated using template [db;doublebond] for rate rule [db_2H_HDe;mb_db_2H] ! Multiplied by reaction path degeneracy 8 C3H5(40)+C4H6(30)=C7H11(422) 5.536e+11 0.000 43.720

1170.

⇔

Disproportionation

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+5.1	+5.7	+5.9	+6.0

H298 (kcal/mol) = -27.01
S298 (cal/mol*K) = -0.62
G298 (kcal/mol) = -26.83

! Template reaction: Disproportionation ! Flux pairs: C4H7(52), C4H8(27); C3H5(40), C3H4(356); ! Estimated using average of templates [C_sec_rad;Cdpri_Csrad] + [C_rad/H/OneDeC;XH_s_Rrad] for rate rule [C_rad/H/OneDeC;Cdpri_Csrad] C3H5(40)+C4H7(52)=C3H4(356)+C4H8(27) 1.869e+12 0.000 2.725

1171.

⇔

Disproportionation

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+2.3	+3.6	+4.1	+4.3

Arrhenius(A=(8.43e+10,'cm^3/(mol*s)','*|/',2.5), n=0, Ea=(25.104,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""Exact match found for rate rule [C_rad/H2/Cd;Cdpri_Csrad]""")

H298 (kcal/mol) = -30.12
S298 (cal/mol*K) = 0.92
G298 (kcal/mol) = -30.40

! Template reaction: Disproportionation ! Flux pairs: C4H7(52), C4H6(140); C3H5(40), C3H6(18); ! Exact match found for rate rule [C_rad/H2/Cd;Cdpri_Csrad] C3H5(40)+C4H7(52)=C3H6(18)+C4H6(140) 8.430e+10 0.000 6.000

1172.

⇔

Disproportionation

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+6.8	+7.1	+7.2	+7.3

Arrhenius(A=(215079,'m^3/(mol*s)'), n=0.607794, Ea=(1.90603,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [Y_rad;XH_s_Rrad] Multiplied by reaction path degeneracy 4""")

H298 (kcal/mol) = -68.01
S298 (cal/mol*K) = -6.14
G298 (kcal/mol) = -66.18

! Template reaction: Disproportionation ! Flux pairs: C4H6(54), C3H5(40); C3H6(21), C4H7(52); ! Estimated using an average for rate rule [Y_rad;XH_s_Rrad] ! Multiplied by reaction path degeneracy 4 C3H6(21)+C4H6(54)=C3H5(40)+C4H7(52) 2.151e+11 0.608 0.456

1173.

⇔

Disproportionation

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+6.7	+6.6	+6.6	+6.6

H298 (kcal/mol) = -65.36
S298 (cal/mol*K) = -8.62
G298 (kcal/mol) = -62.80

! Template reaction: Disproportionation ! Flux pairs: C4H6(54), C3H5(40); C3H6(20), C4H7(52); ! Estimated using an average for rate rule [Y_rad;Cmethyl_Csrad] ! Multiplied by reaction path degeneracy 3 C3H6(20)+C4H6(54)=C3H5(40)+C4H7(52) 1.668e+13 -0.192 -0.001

1174.

⇔

Disproportionation

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+6.5	+6.7	+6.8	+6.8

H298 (kcal/mol) = -84.41
S298 (cal/mol*K) = -13.21
G298 (kcal/mol) = -80.48

! Template reaction: Disproportionation ! Flux pairs: C4H6(105), C3H5(40); C3H6(21), C4H7(52); ! Estimated using an average for rate rule [Cd_pri_rad;XH_s_Rrad] ! Multiplied by reaction path degeneracy 4 C3H6(21)+C4H6(105)=C3H5(40)+C4H7(52) 2.584e+13 -0.140 1.200

1175.

⇔

Disproportionation

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+6.8	+6.6	+6.4	+6.3

H298 (kcal/mol) = -81.76
S298 (cal/mol*K) = -15.68
G298 (kcal/mol) = -77.09

! Template reaction: Disproportionation ! Flux pairs: C4H6(105), C3H5(40); C3H6(20), C4H7(52); ! Exact match found for rate rule [Cd_pri_rad;Cmethyl_Csrad] ! Multiplied by reaction path degeneracy 3 C3H6(20)+C4H6(105)=C3H5(40)+C4H7(52) 4.560e+14 -0.700 0.000

1176.

⇔

Disproportionation

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+6.5	+6.7	+6.8	+6.8

H298 (kcal/mol) = -84.70
S298 (cal/mol*K) = -17.14
G298 (kcal/mol) = -79.60

! Template reaction: Disproportionation ! Flux pairs: C3H4(41), C3H5(40); C4H8(57), C4H7(52); ! Estimated using an average for rate rule [Cd_pri_rad;XH_s_Rrad] ! Multiplied by reaction path degeneracy 4 C3H4(41)+C4H8(57)=C3H5(40)+C4H7(52) 2.584e+13 -0.140 1.200

1177.

⇔

Disproportionation

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+7.1	+6.9	+6.7	+6.6

H298 (kcal/mol) = -82.05
S298 (cal/mol*K) = -17.47
G298 (kcal/mol) = -76.85

! Template reaction: Disproportionation ! Flux pairs: C3H4(41), C3H5(40); C4H8(144), C4H7(52); ! Exact match found for rate rule [Cd_pri_rad;Cmethyl_Csrad] ! Multiplied by reaction path degeneracy 6 C3H4(41)+C4H8(144)=C3H5(40)+C4H7(52) 9.120e+14 -0.700 0.000

1178.

⇔

H_Abstraction

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+3.5	+4.8	+5.6	+6.1

Arrhenius(A=(0.00666,'cm^3/(mol*s)'), n=4.34, Ea=(0.4184,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Estimated using template [C/H3/Cd;Cd_pri_rad] for rate rule [C/H3/Cd\H_Cd\H2;Cd_pri_rad] Multiplied by reaction path degeneracy 3""")

H298 (kcal/mol) = -16.40
S298 (cal/mol*K) = -5.69
G298 (kcal/mol) = -14.70

! Template reaction: H_Abstraction ! Flux pairs: C4H6(105), C4H7(52); C3H6(18), C3H5(40); ! Estimated using template [C/H3/Cd;Cd_pri_rad] for rate rule [C/H3/Cd\H_Cd\H2;Cd_pri_rad] ! Multiplied by reaction path degeneracy 3 C3H6(18)+C4H6(105)=C3H5(40)+C4H7(52) 6.660e-03 4.340 0.100

1179.

⇔

H_Abstraction

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+4.5	+5.5	+6.2	+6.7

Arrhenius(A=(0.01692,'cm^3/(mol*s)'), n=4.34, Ea=(-5.0208,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Estimated using template [C/H2/CdCs;Cd_pri_rad] for rate rule [C/H2/Cd\H_Cd\H2/Cs\H3;Cd_pri_rad] Multiplied by reaction path degeneracy 2""")

H298 (kcal/mol) = -19.51
S298 (cal/mol*K) = -6.90
G298 (kcal/mol) = -17.45

! Template reaction: H_Abstraction ! Flux pairs: C4H8(27), C4H7(52); C3H4(41), C3H5(40); ! Estimated using template [C/H2/CdCs;Cd_pri_rad] for rate rule [C/H2/Cd\H_Cd\H2/Cs\H3;Cd_pri_rad] ! Multiplied by reaction path degeneracy 2 C3H4(41)+C4H8(27)=C3H5(40)+C4H7(52) 1.692e-02 4.340 -1.200

1180.

⇔

R_Addition_MultipleBond

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	-0.6	+2.8	+4.1	+4.8

Arrhenius(A=(0.0150618,'m^3/(mol*s)'), n=2.41, Ea=(50.5835,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [Cds_Cds;CsJ-CdHH]""")

H298 (kcal/mol) = 5.38
S298 (cal/mol*K) = -25.35
G298 (kcal/mol) = 12.94

! Template reaction: R_Addition_MultipleBond ! Flux pairs: C4H7(52), C7H12(423); C3H5(40), C7H12(423); ! Estimated using an average for rate rule [Cds_Cds;CsJ-CdHH] C3H5(40)+C4H7(52)=C7H12(423) 1.506e+04 2.410 12.090

1181.

⇔

R_Addition_MultipleBond

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	-0.9	+2.7	+4.1	+4.8

Arrhenius(A=(0.00850306,'m^3/(mol*s)'), n=2.51889, Ea=(53.4665,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [Cd_R;CsJ-CdHH]""")

H298 (kcal/mol) = 4.17
S298 (cal/mol*K) = -20.80
G298 (kcal/mol) = 10.37

! Template reaction: R_Addition_MultipleBond ! Flux pairs: C4H7(52), C7H12(424); C3H5(40), C7H12(424); ! Estimated using an average for rate rule [Cd_R;CsJ-CdHH] C3H5(40)+C4H7(52)=C7H12(424) 8.503e+03 2.519 12.779

1182.

⇔

R_Addition_MultipleBond

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	-1.3	+2.1	+3.3	+4.1

Arrhenius(A=(0.00262357,'m^3/(mol*s)'), n=2.41, Ea=(49.5799,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [Cds_Cds;CsJ-CdCsH]""")

H298 (kcal/mol) = 6.04
S298 (cal/mol*K) = -28.76
G298 (kcal/mol) = 14.61

! Template reaction: R_Addition_MultipleBond ! Flux pairs: C4H7(52), C7H12(425); C3H5(40), C7H12(425); ! Estimated using an average for rate rule [Cds_Cds;CsJ-CdCsH] C3H5(40)+C4H7(52)=C7H12(425) 2.624e+03 2.410 11.850

1183.

⇔

R_Addition_MultipleBond

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	-1.0	+2.2	+3.4	+4.1

Arrhenius(A=(0.00188149,'m^3/(mol*s)'), n=2.445, Ea=(46.6462,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [Cd_R;CsJ-CdCsH]""")

H298 (kcal/mol) = 4.83
S298 (cal/mol*K) = -24.96
G298 (kcal/mol) = 12.27

! Template reaction: R_Addition_MultipleBond ! Flux pairs: C4H7(52), C7H12(426); C3H5(40), C7H12(426); ! Estimated using an average for rate rule [Cd_R;CsJ-CdCsH] C3H5(40)+C4H7(52)=C7H12(426) 1.881e+03 2.445 11.149

1184.

⇔

1,4_Linear_birad_scission

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+13.0	+13.0	+13.0	+13.0

Arrhenius(A=(1e+13,'s^-1'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [RJJ] Multiplied by reaction path degeneracy 2""")

H298 (kcal/mol) = -69.36
S298 (cal/mol*K) = 10.56
G298 (kcal/mol) = -72.51

! Template reaction: 1,4_Linear_birad_scission ! Flux pairs: C7H12(427), C4H7(52); C7H12(427), C3H5(40); ! Exact match found for rate rule [RJJ] ! Multiplied by reaction path degeneracy 2 C7H12(427)=C3H5(40)+C4H7(52) 1.000e+13 0.000 0.000

1185.

⇔

1,4_Linear_birad_scission

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+13.3	+13.3	+13.3	+13.3

Arrhenius(A=(2e+13,'s^-1'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [RJJ] Multiplied by reaction path degeneracy 4""")

H298 (kcal/mol) = -70.57
S298 (cal/mol*K) = 14.36
G298 (kcal/mol) = -74.85

! Template reaction: 1,4_Linear_birad_scission ! Flux pairs: C7H12(428), C4H7(52); C7H12(428), C3H5(40); ! Exact match found for rate rule [RJJ] ! Multiplied by reaction path degeneracy 4 C7H12(428)=C3H5(40)+C4H7(52) 2.000e+13 0.000 0.000

1186.

⇔

1,4_Linear_birad_scission

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+13.3	+13.3	+13.3	+13.3

Arrhenius(A=(2e+13,'s^-1'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [RJJ] Multiplied by reaction path degeneracy 4""")

H298 (kcal/mol) = -71.37
S298 (cal/mol*K) = 15.12
G298 (kcal/mol) = -75.88

! Template reaction: 1,4_Linear_birad_scission ! Flux pairs: C7H12(429), C4H7(52); C7H12(429), C3H5(40); ! Exact match found for rate rule [RJJ] ! Multiplied by reaction path degeneracy 4 C7H12(429)=C3H5(40)+C4H7(52) 2.000e+13 0.000 0.000

1187.

⇔

1,4_Linear_birad_scission

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+13.6	+13.6	+13.6	+13.6

Arrhenius(A=(4e+13,'s^-1'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [RJJ] Multiplied by reaction path degeneracy 8""")

H298 (kcal/mol) = -72.58
S298 (cal/mol*K) = 18.92
G298 (kcal/mol) = -78.22

! Template reaction: 1,4_Linear_birad_scission ! Flux pairs: C7H12(430), C4H7(52); C7H12(430), C3H5(40); ! Exact match found for rate rule [RJJ] ! Multiplied by reaction path degeneracy 8 C7H12(430)=C3H5(40)+C4H7(52) 4.000e+13 0.000 0.000

1188.

⇔

R_Recombination

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+7.1	+7.1	+7.0	+7.0

Arrhenius(A=(3.42491e+07,'m^3/(mol*s)'), n=-0.175, Ea=(-0.81588,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [C_sec_rad;C_rad/H2/Cd] for rate rule [C_rad/H/CdCs;C_rad/H2/Cd]""")

H298 (kcal/mol) = -60.36
S298 (cal/mol*K) = -35.20
G298 (kcal/mol) = -49.88

! Template reaction: R_Recombination ! Flux pairs: C4H7(52), C7H12(431); C3H5(40), C7H12(431); ! Estimated using template [C_sec_rad;C_rad/H2/Cd] for rate rule [C_rad/H/CdCs;C_rad/H2/Cd] C3H5(40)+C4H7(52)=C7H12(431) 3.425e+13 -0.175 -0.195

1189.

⇔

2+2_cycloaddition_Cd

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	-13.7	-4.1	-0.9	+0.7

Arrhenius(A=(2.768e+11,'cm^3/(mol*s)'), n=0, Ea=(182.924,'kJ/mol'), T0=(1,'K'), Tmin=(723,'K'), Tmax=(786,'K'), comment="""Estimated using template [db;doublebond] for rate rule [db_2H;mb_db] Multiplied by reaction path degeneracy 4""")

H298 (kcal/mol) = 8.93
S298 (cal/mol*K) = -34.16
G298 (kcal/mol) = 19.11

! Template reaction: 2+2_cycloaddition_Cd ! Flux pairs: C4H7(52), C7H12(432); C3H5(40), C7H12(432); ! Estimated using template [db;doublebond] for rate rule [db_2H;mb_db] ! Multiplied by reaction path degeneracy 4 C3H5(40)+C4H7(52)=C7H12(432) 2.768e+11 0.000 43.720

1190.

⇔

2+2_cycloaddition_Cd

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	-13.7	-4.1	-0.9	+0.7

Arrhenius(A=(2.768e+11,'cm^3/(mol*s)'), n=0, Ea=(182.924,'kJ/mol'), T0=(1,'K'), Tmin=(723,'K'), Tmax=(786,'K'), comment="""Estimated using template [db;doublebond] for rate rule [db_2H;mb_db_2H] Multiplied by reaction path degeneracy 4""")

H298 (kcal/mol) = 8.93
S298 (cal/mol*K) = -34.16
G298 (kcal/mol) = 19.11

! Template reaction: 2+2_cycloaddition_Cd ! Flux pairs: C4H7(52), C7H12(433); C3H5(40), C7H12(433); ! Estimated using template [db;doublebond] for rate rule [db_2H;mb_db_2H] ! Multiplied by reaction path degeneracy 4 C3H5(40)+C4H7(52)=C7H12(433) 2.768e+11 0.000 43.720

1191.

⇔

Disproportionation

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+2.3	+3.6	+4.1	+4.3

Arrhenius(A=(8.43e+10,'cm^3/(mol*s)','*|/',2.5), n=0, Ea=(25.104,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""Exact match found for rate rule [C_rad/H2/Cd;Cdpri_Csrad]""")

H298 (kcal/mol) = -30.12
S298 (cal/mol*K) = -3.21
G298 (kcal/mol) = -29.17

! Template reaction: Disproportionation ! Flux pairs: C4H7(52), C4H8(43); C3H5(40), C3H4(356); ! Exact match found for rate rule [C_rad/H2/Cd;Cdpri_Csrad] C3H5(40)+C4H7(52)=C4H8(43)+C3H4(356) 8.430e+10 0.000 6.000

1192.

⇔

Disproportionation

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+6.4	+6.4	+6.4	+6.4

H298 (kcal/mol) = -84.70
S298 (cal/mol*K) = -17.14
G298 (kcal/mol) = -79.60

! Template reaction: Disproportionation ! Flux pairs: C3H4(41), C3H5(40); C4H8(145), C4H7(52); ! Exact match found for rate rule [Cd_pri_rad;C/H2/Nd_Csrad] ! Multiplied by reaction path degeneracy 2 C3H4(41)+C4H8(145)=C3H5(40)+C4H7(52) 2.420e+12 0.000 0.000

1193.

⇔

H_Abstraction

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+3.4	+4.6	+5.4	+5.9

Arrhenius(A=(0.00378,'cm^3/(mol*s)'), n=4.34, Ea=(-0.8368,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Estimated using template [C/H3/Cd;Cd_rad/NonDeC] for rate rule [C/H3/Cd\H_Cd\H2;Cd_rad/NonDeC] Multiplied by reaction path degeneracy 3""")

H298 (kcal/mol) = -20.80
S298 (cal/mol*K) = -3.56
G298 (kcal/mol) = -19.74

! Template reaction: H_Abstraction ! Flux pairs: C4H6(143), C4H7(52); C3H6(18), C3H5(40); ! Estimated using template [C/H3/Cd;Cd_rad/NonDeC] for rate rule [C/H3/Cd\H_Cd\H2;Cd_rad/NonDeC] ! Multiplied by reaction path degeneracy 3 C3H6(18)+C4H6(143)=C3H5(40)+C4H7(52) 3.780e-03 4.340 -0.200

1194.

⇔

H_Abstraction

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+3.8	+5.1	+5.9	+6.4

Arrhenius(A=(0.01332,'cm^3/(mol*s)'), n=4.34, Ea=(0.4184,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Estimated using template [C/H3/Cd;Cd_pri_rad] for rate rule [C/H3/Cd\H_Cd\H\Cs;Cd_pri_rad] Multiplied by reaction path degeneracy 6""")

H298 (kcal/mol) = -16.40
S298 (cal/mol*K) = -4.31
G298 (kcal/mol) = -15.11

! Template reaction: H_Abstraction ! Flux pairs: C4H8(43), C4H7(52); C3H4(41), C3H5(40); ! Estimated using template [C/H3/Cd;Cd_pri_rad] for rate rule [C/H3/Cd\H_Cd\H\Cs;Cd_pri_rad] ! Multiplied by reaction path degeneracy 6 C4H8(43)+C3H4(41)=C3H5(40)+C4H7(52) 1.332e-02 4.340 0.100

1195.

⇔

R_Addition_MultipleBond

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	-0.9	+2.7	+4.1	+4.8

Arrhenius(A=(0.00850306,'m^3/(mol*s)'), n=2.51889, Ea=(53.4665,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [Cd_R;CsJ-CdHH]""")

H298 (kcal/mol) = 5.38
S298 (cal/mol*K) = -25.65
G298 (kcal/mol) = 13.02

! Template reaction: R_Addition_MultipleBond ! Flux pairs: C4H7(52), C7H12(434); C3H5(40), C7H12(434); ! Estimated using an average for rate rule [Cd_R;CsJ-CdHH] C3H5(40)+C4H7(52)=C7H12(434) 8.503e+03 2.519 12.779

1196.

⇔

R_Addition_MultipleBond

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	-0.6	+2.8	+4.1	+4.8

Arrhenius(A=(0.0150618,'m^3/(mol*s)'), n=2.41, Ea=(50.5835,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [Cds_Cds;CsJ-CdHH]""")

H298 (kcal/mol) = 4.29
S298 (cal/mol*K) = -26.91
G298 (kcal/mol) = 12.31

! Template reaction: R_Addition_MultipleBond ! Flux pairs: C4H7(52), C7H12(435); C3H5(40), C7H12(435); ! Estimated using an average for rate rule [Cds_Cds;CsJ-CdHH] C3H5(40)+C4H7(52)=C7H12(435) 1.506e+04 2.410 12.090

1197.

⇔

R_Addition_MultipleBond

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	-0.9	+2.7	+4.1	+4.8

Arrhenius(A=(0.00850306,'m^3/(mol*s)'), n=2.51889, Ea=(53.4665,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [Cd_R;CsJ-CdHH]""")

H298 (kcal/mol) = 3.88
S298 (cal/mol*K) = -23.11
G298 (kcal/mol) = 10.77

! Template reaction: R_Addition_MultipleBond ! Flux pairs: C4H7(52), C7H12(436); C3H5(40), C7H12(436); ! Estimated using an average for rate rule [Cd_R;CsJ-CdHH] C3H5(40)+C4H7(52)=C7H12(436) 8.503e+03 2.519 12.779

1198.

⇔

1,4_Linear_birad_scission

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+13.0	+13.0	+13.0	+13.0

Arrhenius(A=(1e+13,'s^-1'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [RJJ] Multiplied by reaction path degeneracy 2""")

H298 (kcal/mol) = -71.37
S298 (cal/mol*K) = 15.42
G298 (kcal/mol) = -75.97

! Template reaction: 1,4_Linear_birad_scission ! Flux pairs: C7H12(437), C4H7(52); C7H12(437), C3H5(40); ! Exact match found for rate rule [RJJ] ! Multiplied by reaction path degeneracy 2 C7H12(437)=C3H5(40)+C4H7(52) 1.000e+13 0.000 0.000

1199.

⇔

1,4_Linear_birad_scission

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+13.3	+13.3	+13.3	+13.3

Arrhenius(A=(2e+13,'s^-1'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [RJJ] Multiplied by reaction path degeneracy 4""")

H298 (kcal/mol) = -72.58
S298 (cal/mol*K) = 19.22
G298 (kcal/mol) = -78.31

! Template reaction: 1,4_Linear_birad_scission ! Flux pairs: C7H12(438), C4H7(52); C7H12(438), C3H5(40); ! Exact match found for rate rule [RJJ] ! Multiplied by reaction path degeneracy 4 C7H12(438)=C3H5(40)+C4H7(52) 2.000e+13 0.000 0.000

1200.

⇔

2+2_cycloaddition_Cd

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	-14.0	-4.4	-1.2	+0.4

Arrhenius(A=(1.384e+11,'cm^3/(mol*s)'), n=0, Ea=(182.924,'kJ/mol'), T0=(1,'K'), Tmin=(723,'K'), Tmax=(786,'K'), comment="""Estimated using template [db;doublebond] for rate rule [db_2H;mb_db_HNd] Multiplied by reaction path degeneracy 2""")

H298 (kcal/mol) = 9.34
S298 (cal/mol*K) = -37.57
G298 (kcal/mol) = 20.54

! Template reaction: 2+2_cycloaddition_Cd ! Flux pairs: C4H7(52), C7H12(439); C3H5(40), C7H12(439); ! Estimated using template [db;doublebond] for rate rule [db_2H;mb_db_HNd] ! Multiplied by reaction path degeneracy 2 C3H5(40)+C4H7(52)=C7H12(439) 1.384e+11 0.000 43.720

1201.

⇔

2+2_cycloaddition_Cd

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	-14.0	-4.4	-1.2	+0.4

Arrhenius(A=(1.384e+11,'cm^3/(mol*s)'), n=0, Ea=(182.924,'kJ/mol'), T0=(1,'K'), Tmin=(723,'K'), Tmax=(786,'K'), comment="""Estimated using template [db;doublebond] for rate rule [db_2H;mb_db] Multiplied by reaction path degeneracy 2""")

H298 (kcal/mol) = 9.34
S298 (cal/mol*K) = -37.57
G298 (kcal/mol) = 20.54

! Template reaction: 2+2_cycloaddition_Cd ! Flux pairs: C4H7(52), C7H12(440); C3H5(40), C7H12(440); ! Estimated using template [db;doublebond] for rate rule [db_2H;mb_db] ! Multiplied by reaction path degeneracy 2 C3H5(40)+C4H7(52)=C7H12(440) 1.384e+11 0.000 43.720

1202.

⇔

R_Recombination

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+7.1	+7.1	+7.0	+7.0

Arrhenius(A=(1.02e+13,'cm^3/(mol*s)'), n=0, Ea=(-1.08784,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""Exact match found for rate rule [C_rad/H2/Cd;C_rad/H2/Cd]""")

H298 (kcal/mol) = -61.31
S298 (cal/mol*K) = -33.35
G298 (kcal/mol) = -51.38

! Template reaction: R_Recombination ! Flux pairs: C4H7(52), C7H12(78); C3H5(40), C7H12(78); ! Exact match found for rate rule [C_rad/H2/Cd;C_rad/H2/Cd] C3H5(40)+C4H7(52)=C7H12(78) 1.020e+13 0.000 -0.260

1203.

⇔

Disproportionation

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+6.2	+6.5	+6.5	+6.6

H298 (kcal/mol) = -68.01
S298 (cal/mol*K) = -7.52
G298 (kcal/mol) = -65.77

! Template reaction: Disproportionation ! Flux pairs: C3H5(40), C3H5(40); C3H6(21), C3H6(18); ! Estimated using an average for rate rule [C_rad/H2/Cd;XH_s_Rrad] ! Multiplied by reaction path degeneracy 4 C3H5(40)+C3H6(21)=C3H5(40)+C3H6(18) 8.351e+12 -0.070 1.122

1204.

⇔

Disproportionation

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+6.9	+6.8	+6.7	+6.7

H298 (kcal/mol) = -65.36
S298 (cal/mol*K) = -9.99
G298 (kcal/mol) = -62.39

! Template reaction: Disproportionation ! Flux pairs: C3H5(40), C3H5(40); C3H6(20), C3H6(18); ! Exact match found for rate rule [C_rad/H2/Cd;Cmethyl_Csrad] ! Multiplied by reaction path degeneracy 3 C3H5(40)+C3H6(20)=C3H5(40)+C3H6(18) 6.870e+13 -0.350 -0.130

1205.

⇔

Disproportionation

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+6.5	+6.7	+6.8	+6.8

H298 (kcal/mol) = -91.01
S298 (cal/mol*K) = -10.67
G298 (kcal/mol) = -87.84

! Template reaction: Disproportionation ! Flux pairs: C3H5(32), C3H5(40); C3H6(21), C3H6(18); ! Estimated using an average for rate rule [Cd_pri_rad;XH_s_Rrad] ! Multiplied by reaction path degeneracy 4 C3H5(32)+C3H6(21)=C3H5(40)+C3H6(18) 2.584e+13 -0.140 1.200

1206.

⇔

Disproportionation

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+6.8	+6.6	+6.4	+6.3

H298 (kcal/mol) = -88.36
S298 (cal/mol*K) = -13.14
G298 (kcal/mol) = -84.45

! Template reaction: Disproportionation ! Flux pairs: C3H5(32), C3H5(40); C3H6(20), C3H6(18); ! Exact match found for rate rule [Cd_pri_rad;Cmethyl_Csrad] ! Multiplied by reaction path degeneracy 3 C3H5(32)+C3H6(20)=C3H5(40)+C3H6(18) 4.560e+14 -0.700 0.000

1207.

⇔

Disproportionation

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+6.4	+6.4	+6.4	+6.4

H298 (kcal/mol) = -71.51
S298 (cal/mol*K) = -9.42
G298 (kcal/mol) = -68.71

! Template reaction: Disproportionation ! Flux pairs: C3H4(41), C3H5(40); C3H7(14), C3H6(18); ! Exact match found for rate rule [Cd_pri_rad;C/H2/Nd_Csrad] ! Multiplied by reaction path degeneracy 2 C3H4(41)+C3H7(14)=C3H5(40)+C3H6(18) 2.420e+12 0.000 0.000

1208.

⇔

Disproportionation

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+7.1	+6.9	+6.7	+6.6

H298 (kcal/mol) = -68.86
S298 (cal/mol*K) = -9.14
G298 (kcal/mol) = -66.14

! Template reaction: Disproportionation ! Flux pairs: C3H4(41), C3H5(40); C3H7(19), C3H6(18); ! Exact match found for rate rule [Cd_pri_rad;Cmethyl_Csrad] ! Multiplied by reaction path degeneracy 6 C3H4(41)+C3H7(19)=C3H5(40)+C3H6(18) 9.120e+14 -0.700 0.000

1209.

⇔

R_Addition_MultipleBond

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	-1.5	+2.0	+3.4	+4.2

Arrhenius(A=(137,'cm^3/(mol*s)','*|/',2), n=2.84, Ea=(12.2,'kcal/mol','+|-',1), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""Matched reaction 6 allyl + propene_2 <=> methylpentenyl in R_Addition_MultipleBond/training""")

H298 (kcal/mol) = -8.61
S298 (cal/mol*K) = -32.38
G298 (kcal/mol) = 1.04

! Template reaction: R_Addition_MultipleBond ! Flux pairs: C3H6(18), C6H11(441); C3H5(40), C6H11(441); ! Matched reaction 6 allyl + propene_2 <=> methylpentenyl in R_Addition_MultipleBond/training C3H5(40)+C3H6(18)=C6H11(441) 1.370e+02 2.840 12.200

1210.

⇔

R_Addition_MultipleBond

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	-0.8	+2.4	+3.6	+4.3

Arrhenius(A=(1560,'cm^3/(mol*s)','*|/',2), n=2.53, Ea=(11,'kcal/mol','+|-',1), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""Matched reaction 5 allyl + propene_1 <=> hex1en5yl in R_Addition_MultipleBond/training""")

H298 (kcal/mol) = -9.02
S298 (cal/mol*K) = -28.28
G298 (kcal/mol) = -0.59

! Template reaction: R_Addition_MultipleBond ! Flux pairs: C3H6(18), C6H11(442); C3H5(40), C6H11(442); ! Matched reaction 5 allyl + propene_1 <=> hex1en5yl in R_Addition_MultipleBond/training C3H5(40)+C3H6(18)=C6H11(442) 1.560e+03 2.530 11.000

1211.

⇔

1,4_Linear_birad_scission

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+13.0	+13.0	+13.0	+13.0

Arrhenius(A=(1e+13,'s^-1'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [RJJ] Multiplied by reaction path degeneracy 2""")

H298 (kcal/mol) = -56.17
S298 (cal/mol*K) = 18.05
G298 (kcal/mol) = -61.55

! Template reaction: 1,4_Linear_birad_scission ! Flux pairs: C6H11(443), C3H6(18); C6H11(443), C3H5(40); ! Exact match found for rate rule [RJJ] ! Multiplied by reaction path degeneracy 2 C6H11(443)=C3H5(40)+C3H6(18) 1.000e+13 0.000 0.000

1212.

⇔

1,4_Linear_birad_scission

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+13.3	+13.3	+13.3	+13.3

Arrhenius(A=(2e+13,'s^-1'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [RJJ] Multiplied by reaction path degeneracy 4""")

H298 (kcal/mol) = -57.38
S298 (cal/mol*K) = 21.85
G298 (kcal/mol) = -63.89

! Template reaction: 1,4_Linear_birad_scission ! Flux pairs: C6H11(444), C3H6(18); C6H11(444), C3H5(40); ! Exact match found for rate rule [RJJ] ! Multiplied by reaction path degeneracy 4 C6H11(444)=C3H5(40)+C3H6(18) 2.000e+13 0.000 0.000

1213.

⇔

1,4_Linear_birad_scission

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+13.0	+13.0	+13.0	+13.0

Arrhenius(A=(1e+13,'s^-1'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [RJJ] Multiplied by reaction path degeneracy 2""")

H298 (kcal/mol) = -57.38
S298 (cal/mol*K) = 22.15
G298 (kcal/mol) = -63.98

! Template reaction: 1,4_Linear_birad_scission ! Flux pairs: C6H11(445), C3H6(18); C6H11(445), C3H5(40); ! Exact match found for rate rule [RJJ] ! Multiplied by reaction path degeneracy 2 C6H11(445)=C3H5(40)+C3H6(18) 1.000e+13 0.000 0.000

1214.

⇔

1,4_Linear_birad_scission

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+13.3	+13.3	+13.3	+13.3

Arrhenius(A=(2e+13,'s^-1'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [RJJ] Multiplied by reaction path degeneracy 4""")

H298 (kcal/mol) = -58.59
S298 (cal/mol*K) = 25.94
G298 (kcal/mol) = -66.33

! Template reaction: 1,4_Linear_birad_scission ! Flux pairs: C6H11(446), C3H6(18); C6H11(446), C3H5(40); ! Exact match found for rate rule [RJJ] ! Multiplied by reaction path degeneracy 4 C6H11(446)=C3H5(40)+C3H6(18) 2.000e+13 0.000 0.000

1215.

⇔

2+2_cycloaddition_Cd

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	-13.7	-4.1	-0.9	+0.7

H298 (kcal/mol) = -4.26
S298 (cal/mol*K) = -41.19
G298 (kcal/mol) = 8.01

! Template reaction: 2+2_cycloaddition_Cd ! Flux pairs: C3H6(18), C6H11(447); C3H5(40), C6H11(447); ! Estimated using template [db;doublebond] for rate rule [db_2H_HNd;mb_db] ! Multiplied by reaction path degeneracy 4 C3H5(40)+C3H6(18)=C6H11(447) 2.768e+11 0.000 43.720

1216.

⇔

2+2_cycloaddition_Cd

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	-13.7	-4.1	-0.9	+0.7

H298 (kcal/mol) = -4.26
S298 (cal/mol*K) = -41.19
G298 (kcal/mol) = 8.01

! Template reaction: 2+2_cycloaddition_Cd ! Flux pairs: C3H6(18), C6H11(160); C3H5(40), C6H11(160); ! Estimated using template [db;doublebond] for rate rule [db_2H_HNd;mb_db_2H] ! Multiplied by reaction path degeneracy 4 C3H5(40)+C3H6(18)=C6H11(160) 2.768e+11 0.000 43.720

1217.

⇔

Disproportionation

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+4.0	+5.3	+5.8	+6.0

Arrhenius(A=(4.58e+12,'cm^3/(mol*s)','*|/',3), n=0, Ea=(25.104,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""Exact match found for rate rule [C_rad/H/NonDeC;Cdpri_Csrad]""")

H298 (kcal/mol) = -40.37
S298 (cal/mol*K) = -8.10
G298 (kcal/mol) = -37.96

! Template reaction: Disproportionation ! Flux pairs: C3H7(19), CCC(10); C3H5(40), C3H4(356); ! Exact match found for rate rule [C_rad/H/NonDeC;Cdpri_Csrad] C3H5(40)+C3H7(19)=CCC(10)+C3H4(356) 4.580e+12 0.000 6.000

1218.

⇔

Disproportionation

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+6.8	+7.1	+7.2	+7.3

Arrhenius(A=(215079,'m^3/(mol*s)'), n=0.607794, Ea=(1.90603,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [Y_rad;XH_s_Rrad] Multiplied by reaction path degeneracy 4""")

H298 (kcal/mol) = -80.91
S298 (cal/mol*K) = -14.07
G298 (kcal/mol) = -76.72

! Template reaction: Disproportionation ! Flux pairs: C3H6(20), C3H7(19); C3H6(21), C3H5(40); ! Estimated using an average for rate rule [Y_rad;XH_s_Rrad] ! Multiplied by reaction path degeneracy 4 C3H6(20)+C3H6(21)=C3H5(40)+C3H7(19) 2.151e+11 0.608 0.456

1219.

⇔

Disproportionation

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+6.7	+6.6	+6.6	+6.6

H298 (kcal/mol) = -78.26
S298 (cal/mol*K) = -16.54
G298 (kcal/mol) = -73.34

! Template reaction: Disproportionation ! Flux pairs: C3H6(20), C3H7(19); C3H6(20), C3H5(40); ! Estimated using an average for rate rule [Y_rad;Cmethyl_Csrad] ! Multiplied by reaction path degeneracy 3 C3H6(20)+C3H6(20)=C3H5(40)+C3H7(19) 1.668e+13 -0.192 -0.001

1220.

⇔

H_Abstraction

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+1.5	+4.4	+5.6	+6.3

Arrhenius(A=(1020,'cm^3/(mol*s)','*|/',10), n=3.1, Ea=(36.9029,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""Estimated using template [C/H2/NonDeC;Cd_pri_rad] for rate rule [C/H2/Cs\H3/Cs\H3;Cd_pri_rad] Multiplied by reaction path degeneracy 2""")

H298 (kcal/mol) = -6.15
S298 (cal/mol*K) = 0.57
G298 (kcal/mol) = -6.32

! Template reaction: H_Abstraction ! Flux pairs: CCC(10), C3H7(19); C3H4(41), C3H5(40); ! Estimated using template [C/H2/NonDeC;Cd_pri_rad] for rate rule [C/H2/Cs\H3/Cs\H3;Cd_pri_rad] ! Multiplied by reaction path degeneracy 2 C3H4(41)+CCC(10)=C3H5(40)+C3H7(19) 1.020e+03 3.100 8.820

1221.

⇔

R_Addition_MultipleBond

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+1.8	+3.4	+4.1	+4.6

Arrhenius(A=(0.00116219,'m^3/(mol*s)'), n=2.41, Ea=(16.8889,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [Cds_Cds;CsJ-CsCsH]""")

H298 (kcal/mol) = -6.77
S298 (cal/mol*K) = -34.86
G298 (kcal/mol) = 3.62

! Template reaction: R_Addition_MultipleBond ! Flux pairs: C3H7(19), C6H12(448); C3H5(40), C6H12(448); ! Estimated using an average for rate rule [Cds_Cds;CsJ-CsCsH] C3H5(40)+C3H7(19)=C6H12(448) 1.162e+03 2.410 4.037

1222.

⇔

R_Addition_MultipleBond

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+2.2	+3.7	+4.4	+4.8

Arrhenius(A=(0.00462615,'m^3/(mol*s)'), n=2.29083, Ea=(15.6905,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [Cd_R;CsJ-CsCsH]""")

H298 (kcal/mol) = -7.98
S298 (cal/mol*K) = -31.06
G298 (kcal/mol) = 1.28

! Template reaction: R_Addition_MultipleBond ! Flux pairs: C3H7(19), C6H12(449); C3H5(40), C6H12(449); ! Estimated using an average for rate rule [Cd_R;CsJ-CsCsH] C3H5(40)+C3H7(19)=C6H12(449) 4.626e+03 2.291 3.750

1223.

⇔

R_Recombination

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+7.2	+7.0	+7.0	+6.9

Arrhenius(A=(1.15e+14,'cm^3/(mol*s)'), n=-0.35, Ea=(-0.54392,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""Exact match found for rate rule [C_rad/H/NonDeC;C_rad/H2/Cd]""")

H298 (kcal/mol) = -73.97
S298 (cal/mol*K) = -41.30
G298 (kcal/mol) = -61.67

! Template reaction: R_Recombination ! Flux pairs: C3H7(19), C6H12(450); C3H5(40), C6H12(450); ! Exact match found for rate rule [C_rad/H/NonDeC;C_rad/H2/Cd] C3H5(40)+C3H7(19)=C6H12(450) 1.150e+14 -0.350 -0.130

1224.

⇔

Disproportionation

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+6.2	+6.5	+6.5	+6.6

H298 (kcal/mol) = -69.21
S298 (cal/mol*K) = -9.57
G298 (kcal/mol) = -66.36

! Template reaction: Disproportionation ! Flux pairs: C3H3(309), C3H5(40); C3H6(21), C#CC(38); ! Estimated using template [C_pri_rad;XH_s_Rrad] for rate rule [C_rad/H2/Ct;XH_s_Rrad] ! Multiplied by reaction path degeneracy 4 C3H6(21)+C3H3(309)=C#CC(38)+C3H5(40) 6.640e+12 -0.047 1.024

1225.

⇔

Disproportionation

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+6.9	+6.8	+6.8	+6.8

H298 (kcal/mol) = -66.56
S298 (cal/mol*K) = -12.04
G298 (kcal/mol) = -62.98

! Template reaction: Disproportionation ! Flux pairs: C3H3(309), C3H5(40); C3H6(20), C#CC(38); ! Estimated using template [C_pri_rad;Cmethyl_Csrad] for rate rule [C_rad/H2/Ct;Cmethyl_Csrad] ! Multiplied by reaction path degeneracy 3 C3H6(20)+C3H3(309)=C#CC(38)+C3H5(40) 3.451e+13 -0.233 -0.043

1226.

⇔

Disproportionation

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+6.1	+6.5	+6.7	+6.9

Arrhenius(A=(3.22368,'m^3/(mol*s)'), n=1.90225, Ea=(-4.73001,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [Y_rad;CH_d_Rrad] for rate rule [Cd_pri_rad;Cd_Cdrad]""")

H298 (kcal/mol) = -71.96
S298 (cal/mol*K) = -9.86
G298 (kcal/mol) = -69.03

! Template reaction: Disproportionation ! Flux pairs: C3H4(41), C3H5(40); C3H5(32), C#CC(38); ! Estimated using template [Y_rad;CH_d_Rrad] for rate rule [Cd_pri_rad;Cd_Cdrad] C3H5(32)+C3H4(41)=C#CC(38)+C3H5(40) 3.224e+06 1.902 -1.131

1227.

⇔

Disproportionation

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+6.4	+6.8	+7.0	+7.2

H298 (kcal/mol) = -69.76
S298 (cal/mol*K) = -10.28
G298 (kcal/mol) = -66.70

! Template reaction: Disproportionation ! Flux pairs: C3H4(41), C3H5(40); C3H5(39), C#CC(38); ! Estimated using template [Y_rad;CH_d_Rrad] for rate rule [Cd_pri_rad;Cd_Cdrad] ! Multiplied by reaction path degeneracy 2 C3H4(41)+C3H5(39)=C#CC(38)+C3H5(40) 6.447e+06 1.902 -1.131

1229.

⇔

H_Abstraction

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+2.8	+4.7	+5.7	+6.3

H298 (kcal/mol) = -44.50
S298 (cal/mol*K) = -3.86
G298 (kcal/mol) = -43.35

! Template reaction: H_Abstraction ! Flux pairs: C3H3(310), C#CC(38); C3H6(18), C3H5(40); ! Estimated using template [C/H3/Cd\H_Cd\H2;Y_rad] for rate rule [C/H3/Cd\H_Cd\H2;Ct_rad/Ct] ! Multiplied by reaction path degeneracy 3 C3H6(18)+C3H3(310)=C#CC(38)+C3H5(40) 5.452e-01 3.926 3.573

1230.

⇔

R_Addition_MultipleBond

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	-0.9	+3.1	+4.6	+5.5

Arrhenius(A=(146000,'cm^3/(mol*s)'), n=2.41, Ea=(63.1366,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [Ct-Cs_Ct-H;CsJ-CdHH]""")

H298 (kcal/mol) = -8.97
S298 (cal/mol*K) = -31.02
G298 (kcal/mol) = 0.27

! Template reaction: R_Addition_MultipleBond ! Flux pairs: C#CC(38), C6H9(451); C3H5(40), C6H9(451); ! Exact match found for rate rule [Ct-Cs_Ct-H;CsJ-CdHH] C#CC(38)+C3H5(40)=C6H9(451) 1.460e+05 2.410 15.090

1231.

⇔

R_Addition_MultipleBond

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	-0.1	+3.2	+4.5	+5.2

Arrhenius(A=(267000,'cm^3/(mol*s)'), n=2.15, Ea=(12.3,'kcal/mol'), T0=(1,'K'), comment="""Matched reaction 34 C3H4-2 + allyl <=> C6H9-3 in R_Addition_MultipleBond/training""")

H298 (kcal/mol) = -10.59
S298 (cal/mol*K) = -29.57
G298 (kcal/mol) = -1.78

! Template reaction: R_Addition_MultipleBond ! Flux pairs: C#CC(38), C6H9(452); C3H5(40), C6H9(452); ! Matched reaction 34 C3H4-2 + allyl <=> C6H9-3 in R_Addition_MultipleBond/training C#CC(38)+C3H5(40)=C6H9(452) 2.670e+05 2.150 12.300

1232.

⇔

1,4_Linear_birad_scission

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+13.0	+13.0	+13.0	+13.0

Arrhenius(A=(1e+13,'s^-1'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [RJJ] Multiplied by reaction path degeneracy 2""")

H298 (kcal/mol) = -54.30
S298 (cal/mol*K) = 19.36
G298 (kcal/mol) = -60.07

! Template reaction: 1,4_Linear_birad_scission ! Flux pairs: C6H9(453), C#CC(38); C6H9(453), C3H5(40); ! Exact match found for rate rule [RJJ] ! Multiplied by reaction path degeneracy 2 C6H9(453)=C#CC(38)+C3H5(40) 1.000e+13 0.000 0.000

1233.

⇔

1,4_Linear_birad_scission

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+13.3	+13.3	+13.3	+13.3

Arrhenius(A=(2e+13,'s^-1'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [RJJ] Multiplied by reaction path degeneracy 4""")

H298 (kcal/mol) = -54.96
S298 (cal/mol*K) = 23.16
G298 (kcal/mol) = -61.86

! Template reaction: 1,4_Linear_birad_scission ! Flux pairs: C6H9(454), C#CC(38); C6H9(454), C3H5(40); ! Exact match found for rate rule [RJJ] ! Multiplied by reaction path degeneracy 4 C6H9(454)=C#CC(38)+C3H5(40) 2.000e+13 0.000 0.000

1234.

⇔

1,4_Linear_birad_scission

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+13.0	+13.0	+13.0	+13.0

Arrhenius(A=(1e+13,'s^-1'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [RJJ] Multiplied by reaction path degeneracy 2""")

H298 (kcal/mol) = -55.92
S298 (cal/mol*K) = 20.81
G298 (kcal/mol) = -62.13

! Template reaction: 1,4_Linear_birad_scission ! Flux pairs: C6H9(455), C#CC(38); C6H9(455), C3H5(40); ! Exact match found for rate rule [RJJ] ! Multiplied by reaction path degeneracy 2 C6H9(455)=C#CC(38)+C3H5(40) 1.000e+13 0.000 0.000

1235.

⇔

1,4_Linear_birad_scission

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+13.3	+13.3	+13.3	+13.3

Arrhenius(A=(2e+13,'s^-1'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [RJJ] Multiplied by reaction path degeneracy 4""")

H298 (kcal/mol) = -57.58
S298 (cal/mol*K) = 24.61
G298 (kcal/mol) = -64.92

! Template reaction: 1,4_Linear_birad_scission ! Flux pairs: C6H9(456), C#CC(38); C6H9(456), C3H5(40); ! Exact match found for rate rule [RJJ] ! Multiplied by reaction path degeneracy 4 C6H9(456)=C#CC(38)+C3H5(40) 2.000e+13 0.000 0.000

1237.

⇔

Disproportionation

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+6.8	+7.1	+7.2	+7.3

Arrhenius(A=(215079,'m^3/(mol*s)'), n=0.607794, Ea=(1.90603,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [Y_rad;XH_s_Rrad] Multiplied by reaction path degeneracy 4""")

H298 (kcal/mol) = -68.01
S298 (cal/mol*K) = -7.52
G298 (kcal/mol) = -65.77

! Template reaction: Disproportionation ! Flux pairs: C3H4(357), C3H5(40); C3H6(21), C3H5(39); ! Estimated using an average for rate rule [Y_rad;XH_s_Rrad] ! Multiplied by reaction path degeneracy 4 C3H6(21)+C3H4(357)=C3H5(40)+C3H5(39) 2.151e+11 0.608 0.456

1238.

⇔

Disproportionation

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+6.7	+6.6	+6.6	+6.6

H298 (kcal/mol) = -65.36
S298 (cal/mol*K) = -9.99
G298 (kcal/mol) = -62.39

! Template reaction: Disproportionation ! Flux pairs: C3H4(357), C3H5(40); C3H6(20), C3H5(39); ! Estimated using an average for rate rule [Y_rad;Cmethyl_Csrad] ! Multiplied by reaction path degeneracy 3 C3H6(20)+C3H4(357)=C3H5(40)+C3H5(39) 1.668e+13 -0.192 -0.001

1239.

⇔

Disproportionation

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+6.8	+7.1	+7.2	+7.3

Arrhenius(A=(215079,'m^3/(mol*s)'), n=0.607794, Ea=(1.90603,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [Y_rad;XH_s_Rrad] Multiplied by reaction path degeneracy 4""")

H298 (kcal/mol) = -91.01
S298 (cal/mol*K) = -10.67
G298 (kcal/mol) = -87.84

! Template reaction: Disproportionation ! Flux pairs: C3H4(42), C3H5(40); C3H6(21), C3H5(39); ! Estimated using an average for rate rule [Y_rad;XH_s_Rrad] ! Multiplied by reaction path degeneracy 4 C3H4(42)+C3H6(21)=C3H5(40)+C3H5(39) 2.151e+11 0.608 0.456

1240.

⇔

Disproportionation

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+6.7	+6.6	+6.6	+6.6

H298 (kcal/mol) = -88.36
S298 (cal/mol*K) = -13.14
G298 (kcal/mol) = -84.45

! Template reaction: Disproportionation ! Flux pairs: C3H4(42), C3H5(40); C3H6(20), C3H5(39); ! Estimated using an average for rate rule [Y_rad;Cmethyl_Csrad] ! Multiplied by reaction path degeneracy 3 C3H4(42)+C3H6(20)=C3H5(40)+C3H5(39) 1.668e+13 -0.192 -0.001

1241.

⇔

H_Abstraction

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+2.8	+4.7	+5.7	+6.3

H298 (kcal/mol) = -23.00
S298 (cal/mol*K) = -3.14
G298 (kcal/mol) = -22.06

! Template reaction: H_Abstraction ! Flux pairs: C3H4(42), C3H5(39); C3H6(18), C3H5(40); ! Estimated using an average for rate rule [C/H3/Cd\H_Cd\H2;Y_rad] ! Multiplied by reaction path degeneracy 3 C3H4(42)+C3H6(18)=C3H5(40)+C3H5(39) 5.452e-01 3.926 3.573

1242.

⇔

H_Abstraction

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	-0.9	+2.3	+3.6	+4.4

Arrhenius(A=(0.842,'cm^3/(mol*s)','*|/',6), n=3.5, Ea=(40.4593,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""Exact match found for rate rule [Cd/H/NonDeC;Cd_pri_rad]""")

H298 (kcal/mol) = 4.40
S298 (cal/mol*K) = -2.13
G298 (kcal/mol) = 5.03

! Template reaction: H_Abstraction ! Flux pairs: C3H6(18), C3H5(39); C3H4(41), C3H5(40); ! Exact match found for rate rule [Cd/H/NonDeC;Cd_pri_rad] C3H4(41)+C3H6(18)=C3H5(40)+C3H5(39) 8.420e-01 3.500 9.670

1243.

⇔

R_Addition_MultipleBond

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+3.5	+4.6	+5.1	+5.5

Arrhenius(A=(0.00517693,'m^3/(mol*s)'), n=2.41, Ea=(7.35382,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [Cds_Cds;CdsJ-Cs]""")

H298 (kcal/mol) = -18.78
S298 (cal/mol*K) = -32.34
G298 (kcal/mol) = -9.14

! Template reaction: R_Addition_MultipleBond ! Flux pairs: C3H5(39), C6H10(457); C3H5(40), C6H10(457); ! Estimated using an average for rate rule [Cds_Cds;CdsJ-Cs] C3H5(40)+C3H5(39)=C6H10(457) 5.177e+03 2.410 1.758

1244.

⇔

R_Addition_MultipleBond

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+3.1	+4.5	+5.1	+5.5

Arrhenius(A=(0.00694404,'m^3/(mol*s)'), n=2.41, Ea=(11.8568,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [Cd_R;CdsJ-Cs]""")

H298 (kcal/mol) = -20.44
S298 (cal/mol*K) = -28.54
G298 (kcal/mol) = -11.94

! Template reaction: R_Addition_MultipleBond ! Flux pairs: C3H5(39), C6H10(458); C3H5(40), C6H10(458); ! Estimated using an average for rate rule [Cd_R;CdsJ-Cs] C3H5(40)+C3H5(39)=C6H10(458) 6.944e+03 2.410 2.834

1245.

⇔

R_Recombination

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+7.5	+7.5	+7.5	+7.5

Arrhenius(A=(4.76526e+07,'m^3/(mol*s)'), n=-0.065625, Ea=(-0.080542,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [Y_rad;C_rad/H2/Cd] for rate rule [Cd_rad/NonDe;C_rad/H2/Cd]""")

H298 (kcal/mol) = -85.33
S298 (cal/mol*K) = -38.75
G298 (kcal/mol) = -73.79

! Template reaction: R_Recombination ! Flux pairs: C3H5(39), C6H10(459); C3H5(40), C6H10(459); ! Estimated using template [Y_rad;C_rad/H2/Cd] for rate rule [Cd_rad/NonDe;C_rad/H2/Cd] C3H5(40)+C3H5(39)=C6H10(459) 4.765e+13 -0.066 -0.019

1247.

⇔

Disproportionation

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+6.5	+6.7	+6.8	+6.8

H298 (kcal/mol) = -84.41
S298 (cal/mol*K) = -13.21
G298 (kcal/mol) = -80.48

! Template reaction: Disproportionation ! Flux pairs: C3H4(41), C3H5(40); C3H6(21), C3H5(40); ! Estimated using an average for rate rule [Cd_pri_rad;XH_s_Rrad] ! Multiplied by reaction path degeneracy 4 C3H4(41)+C3H6(21)=C3H5(40)+C3H5(40) 2.584e+13 -0.140 1.200

1248.

⇔

Disproportionation

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+6.8	+6.6	+6.4	+6.3

H298 (kcal/mol) = -81.76
S298 (cal/mol*K) = -15.68
G298 (kcal/mol) = -77.09

! Template reaction: Disproportionation ! Flux pairs: C3H4(41), C3H5(40); C3H6(20), C3H5(40); ! Exact match found for rate rule [Cd_pri_rad;Cmethyl_Csrad] ! Multiplied by reaction path degeneracy 3 C3H4(41)+C3H6(20)=C3H5(40)+C3H5(40) 4.560e+14 -0.700 0.000

1249.

⇔

H_Abstraction

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+3.5	+4.8	+5.6	+6.1

Arrhenius(A=(0.00666,'cm^3/(mol*s)'), n=4.34, Ea=(0.4184,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Estimated using template [C/H3/Cd;Cd_pri_rad] for rate rule [C/H3/Cd\H_Cd\H2;Cd_pri_rad] Multiplied by reaction path degeneracy 3""")

H298 (kcal/mol) = -16.40
S298 (cal/mol*K) = -5.69
G298 (kcal/mol) = -14.70

! Template reaction: H_Abstraction ! Flux pairs: C3H4(41), C3H5(40); C3H6(18), C3H5(40); ! Estimated using template [C/H3/Cd;Cd_pri_rad] for rate rule [C/H3/Cd\H_Cd\H2;Cd_pri_rad] ! Multiplied by reaction path degeneracy 3 C3H4(41)+C3H6(18)=C3H5(40)+C3H5(40) 6.660e-03 4.340 0.100

1250.

⇔

R_Addition_MultipleBond

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	-0.6	+2.8	+4.1	+4.8

Arrhenius(A=(0.0150618,'m^3/(mol*s)'), n=2.41, Ea=(50.5835,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [Cds_Cds;CsJ-CdHH]""")

H298 (kcal/mol) = 4.29
S298 (cal/mol*K) = -26.91
G298 (kcal/mol) = 12.31

! Template reaction: R_Addition_MultipleBond ! Flux pairs: C3H5(40), C6H10(460); C3H5(40), C6H10(460); ! Estimated using an average for rate rule [Cds_Cds;CsJ-CdHH] C3H5(40)+C3H5(40)=C6H10(460) 1.506e+04 2.410 12.090

1251.

⇔

R_Addition_MultipleBond

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	-0.9	+2.7	+4.1	+4.8

Arrhenius(A=(0.00850306,'m^3/(mol*s)'), n=2.51889, Ea=(53.4665,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [Cd_R;CsJ-CdHH]""")

H298 (kcal/mol) = 3.88
S298 (cal/mol*K) = -23.11
G298 (kcal/mol) = 10.77

! Template reaction: R_Addition_MultipleBond ! Flux pairs: C3H5(40), C6H10(461); C3H5(40), C6H10(461); ! Estimated using an average for rate rule [Cd_R;CsJ-CdHH] C3H5(40)+C3H5(40)=C6H10(461) 8.503e+03 2.519 12.779

1252.

⇔

1,4_Linear_birad_scission

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+13.0	+13.0	+13.0	+13.0

Arrhenius(A=(1e+13,'s^-1'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [RJJ] Multiplied by reaction path degeneracy 2""")

H298 (kcal/mol) = -69.07
S298 (cal/mol*K) = 14.26
G298 (kcal/mol) = -73.32

! Template reaction: 1,4_Linear_birad_scission ! Flux pairs: C6H10(462), C3H5(40); C6H10(462), C3H5(40); ! Exact match found for rate rule [RJJ] ! Multiplied by reaction path degeneracy 2 C6H10(462)=C3H5(40)+C3H5(40) 1.000e+13 0.000 0.000

1253.

⇔

1,4_Linear_birad_scission

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+13.3	+13.3	+13.3	+13.3

Arrhenius(A=(2e+13,'s^-1'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [RJJ] Multiplied by reaction path degeneracy 4""")

H298 (kcal/mol) = -70.28
S298 (cal/mol*K) = 16.68
G298 (kcal/mol) = -75.25

! Template reaction: 1,4_Linear_birad_scission ! Flux pairs: C6H10(463), C3H5(40); C6H10(463), C3H5(40); ! Exact match found for rate rule [RJJ] ! Multiplied by reaction path degeneracy 4 C6H10(463)=C3H5(40)+C3H5(40) 2.000e+13 0.000 0.000

1254.

⇔

1,4_Linear_birad_scission

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+13.6	+13.6	+13.6	+13.6

Arrhenius(A=(4e+13,'s^-1'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [RJJ] Multiplied by reaction path degeneracy 8""")

H298 (kcal/mol) = -71.49
S298 (cal/mol*K) = 21.85
G298 (kcal/mol) = -78.01

! Template reaction: 1,4_Linear_birad_scission ! Flux pairs: C6H10(464), C3H5(40); C6H10(464), C3H5(40); ! Exact match found for rate rule [RJJ] ! Multiplied by reaction path degeneracy 8 C6H10(464)=C3H5(40)+C3H5(40) 4.000e+13 0.000 0.000

1255.

⇔

R_Recombination

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+7.1	+7.1	+7.0	+7.0

Arrhenius(A=(1.02e+13,'cm^3/(mol*s)'), n=0, Ea=(-1.08784,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""Exact match found for rate rule [C_rad/H2/Cd;C_rad/H2/Cd]""")

H298 (kcal/mol) = -61.31
S298 (cal/mol*K) = -34.72
G298 (kcal/mol) = -50.97

! Template reaction: R_Recombination ! Flux pairs: C3H5(40), C6H10(72); C3H5(40), C6H10(72); ! Exact match found for rate rule [C_rad/H2/Cd;C_rad/H2/Cd] C3H5(40)+C3H5(40)=C6H10(72) 1.020e+13 0.000 -0.260

1256.

⇔

2+2_cycloaddition_Cd

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	-14.0	-4.4	-1.2	+0.4

Arrhenius(A=(1.384e+11,'cm^3/(mol*s)'), n=0, Ea=(182.924,'kJ/mol'), T0=(1,'K'), Tmin=(723,'K'), Tmax=(786,'K'), comment="""Estimated using template [db;doublebond] for rate rule [db_2H;mb_db] Multiplied by reaction path degeneracy 2""")

H298 (kcal/mol) = 8.64
S298 (cal/mol*K) = -37.10
G298 (kcal/mol) = 19.70

! Template reaction: 2+2_cycloaddition_Cd ! Flux pairs: C3H5(40), C6H10(465); C3H5(40), C6H10(465); ! Estimated using template [db;doublebond] for rate rule [db_2H;mb_db] ! Multiplied by reaction path degeneracy 2 C3H5(40)+C3H5(40)=C6H10(465) 1.384e+11 0.000 43.720

1257.

⇔

2+2_cycloaddition_Cd

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	-14.0	-4.4	-1.2	+0.4

Arrhenius(A=(1.384e+11,'cm^3/(mol*s)'), n=0, Ea=(182.924,'kJ/mol'), T0=(1,'K'), Tmin=(723,'K'), Tmax=(786,'K'), comment="""Estimated using template [db;doublebond] for rate rule [db_2H;mb_db_2H] Multiplied by reaction path degeneracy 2""")

H298 (kcal/mol) = 8.64
S298 (cal/mol*K) = -37.10
G298 (kcal/mol) = 19.70

! Template reaction: 2+2_cycloaddition_Cd ! Flux pairs: C3H5(40), C6H10(466); C3H5(40), C6H10(466); ! Estimated using template [db;doublebond] for rate rule [db_2H;mb_db_2H] ! Multiplied by reaction path degeneracy 2 C3H5(40)+C3H5(40)=C6H10(466) 1.384e+11 0.000 43.720

1259.

⇔

Disproportionation

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+8.0	+8.0	+8.0	+8.0

Arrhenius(A=(9.03e+13,'cm^3/(mol*s)','*|/',2), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""Estimated using template [CH2_triplet;Cmethyl_Rrad] for rate rule [CH2_triplet;Cmethyl_Cdrad] Multiplied by reaction path degeneracy 3""")

H298 (kcal/mol) = -73.49
S298 (cal/mol*K) = -7.42
G298 (kcal/mol) = -71.28

! Template reaction: Disproportionation ! Flux pairs: CH2(7), CH3(4); C3H5(39), C3H4(356); ! Estimated using template [CH2_triplet;Cmethyl_Rrad] for rate rule [CH2_triplet;Cmethyl_Cdrad] ! Multiplied by reaction path degeneracy 3 C3H5(39)+CH2(7)=CH3(4)+C3H4(356) 9.030e+13 0.000 0.000

1260.

⇔

Disproportionation

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+4.8	+4.8	+4.8	+4.8

Arrhenius(A=(63558.2,'m^3/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), comment="""Estimated using average of templates [Y_rad_birad_trirad_quadrad;Cdpri_Csrad] + [CH2_triplet;XH_s_Rrad] for rate rule [CH2_triplet;Cdpri_Csrad]""")

H298 (kcal/mol) = -52.69
S298 (cal/mol*K) = -3.85
G298 (kcal/mol) = -51.54

! Template reaction: Disproportionation ! Flux pairs: CH2(7), CH3(4); C3H5(40), C3H4(356); ! Estimated using average of templates [Y_rad_birad_trirad_quadrad;Cdpri_Csrad] + [CH2_triplet;XH_s_Rrad] for rate rule [CH2_triplet;Cdpri_Csrad] C3H5(40)+CH2(7)=CH3(4)+C3H4(356) 6.356e+10 0.000 0.000

1262.

⇔

R_Addition_MultipleBond

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+2.4	+4.5	+5.4	+5.9

Arrhenius(A=(45200,'cm^3/(mol*s)'), n=2.41, Ea=(25.9408,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [Cds-HH_Ca;CsJ-HHH] Multiplied by reaction path degeneracy 2""")

H298 (kcal/mol) = -24.83
S298 (cal/mol*K) = -29.42
G298 (kcal/mol) = -16.06

! Template reaction: R_Addition_MultipleBond ! Flux pairs: CH3(4), C4H7(53); C3H4(356), C4H7(53); ! Exact match found for rate rule [Cds-HH_Ca;CsJ-HHH] ! Multiplied by reaction path degeneracy 2 CH3(4)+C3H4(356)=C4H7(53) 4.520e+04 2.410 6.200

1263.

⇔

R_Addition_MultipleBond

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+2.0	+4.4	+5.4	+6.0

Arrhenius(A=(78000,'cm^3/(mol*s)'), n=2.41, Ea=(32.4678,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [Ca_Cds-HH;CsJ-HHH] Multiplied by reaction path degeneracy 2""")

H298 (kcal/mol) = -49.32
S298 (cal/mol*K) = -35.23
G298 (kcal/mol) = -38.82

! Template reaction: R_Addition_MultipleBond ! Flux pairs: CH3(4), C4H7(467); C3H4(356), C4H7(467); ! Exact match found for rate rule [Ca_Cds-HH;CsJ-HHH] ! Multiplied by reaction path degeneracy 2 CH3(4)+C3H4(356)=C4H7(467) 7.800e+04 2.410 7.760

1264.

⇔

Disproportionation

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+7.3	+7.3	+7.3	+7.3

Arrhenius(A=(3.21609e+06,'m^3/(mol*s)'), n=0.246031, Ea=(-0.938308,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [Y_rad;Cmethyl_Rrad] for rate rule [Y_rad;Cmethyl_Cdrad] Multiplied by reaction path degeneracy 6""")

H298 (kcal/mol) = -63.82
S298 (cal/mol*K) = -9.19
G298 (kcal/mol) = -61.09

! Template reaction: Disproportionation ! Flux pairs: C2H4(9), C2H5(5); C3H5(39), C3H4(356); ! Estimated using template [Y_rad;Cmethyl_Rrad] for rate rule [Y_rad;Cmethyl_Cdrad] ! Multiplied by reaction path degeneracy 6 C3H5(39)+C2H4(9)=C2H5(5)+C3H4(356) 3.216e+12 0.246 -0.224

1265.

⇔

Disproportionation

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+4.2	+5.5	+6.0	+6.2

Arrhenius(A=(7.24016e+06,'m^3/(mol*s)'), n=0, Ea=(25.104,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [Y_rad;Cdpri_Csrad] Multiplied by reaction path degeneracy 2""")

H298 (kcal/mol) = -43.02
S298 (cal/mol*K) = -5.63
G298 (kcal/mol) = -41.35

! Template reaction: Disproportionation ! Flux pairs: C2H4(9), C2H5(5); C3H5(40), C3H4(356); ! Estimated using an average for rate rule [Y_rad;Cdpri_Csrad] ! Multiplied by reaction path degeneracy 2 C3H5(40)+C2H4(9)=C2H5(5)+C3H4(356) 7.240e+12 0.000 6.000

1267.

⇔

R_Addition_MultipleBond

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+1.7	+3.7	+4.5	+5.0

Arrhenius(A=(4580,'cm^3/(mol*s)'), n=2.41, Ea=(23.5559,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [Cds-HH_Ca;CsJ-CsHH] Multiplied by reaction path degeneracy 2""")

H298 (kcal/mol) = -23.46
S298 (cal/mol*K) = -33.50
G298 (kcal/mol) = -13.48

! Template reaction: R_Addition_MultipleBond ! Flux pairs: C2H5(5), C5H9(468); C3H4(356), C5H9(468); ! Exact match found for rate rule [Cds-HH_Ca;CsJ-CsHH] ! Multiplied by reaction path degeneracy 2 C2H5(5)+C3H4(356)=C5H9(468) 4.580e+03 2.410 5.630

1268.

⇔

R_Addition_MultipleBond

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+1.3	+3.6	+4.5	+5.1

Arrhenius(A=(7920,'cm^3/(mol*s)'), n=2.41, Ea=(30.083,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [Ca_Cds-HH;CsJ-CsHH] Multiplied by reaction path degeneracy 2""")

H298 (kcal/mol) = -47.78
S298 (cal/mol*K) = -38.93
G298 (kcal/mol) = -36.18

! Template reaction: R_Addition_MultipleBond ! Flux pairs: C2H5(5), C5H9(469); C3H4(356), C5H9(469); ! Exact match found for rate rule [Ca_Cds-HH;CsJ-CsHH] ! Multiplied by reaction path degeneracy 2 C2H5(5)+C3H4(356)=C5H9(469) 7.920e+03 2.410 7.190

1271.

⇔

1,4_Linear_birad_scission

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+13.0	+13.0	+13.0	+13.0

Arrhenius(A=(1e+13,'s^-1'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [RJJ] Multiplied by reaction path degeneracy 2""")

H298 (kcal/mol) = -17.29
S298 (cal/mol*K) = 28.11
G298 (kcal/mol) = -25.67

! Template reaction: 1,4_Linear_birad_scission ! Flux pairs: C5H8(470), C2H4(8); C5H8(470), C3H4(356); ! Exact match found for rate rule [RJJ] ! Multiplied by reaction path degeneracy 2 C5H8(470)=C2H4(8)+C3H4(356) 1.000e+13 0.000 0.000

1272.

⇔

1,4_Linear_birad_scission

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+13.0	+13.0	+13.0	+13.0

Arrhenius(A=(1e+13,'s^-1'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [RJJ] Multiplied by reaction path degeneracy 2""")

H298 (kcal/mol) = -41.61
S298 (cal/mol*K) = 22.68
G298 (kcal/mol) = -48.37

! Template reaction: 1,4_Linear_birad_scission ! Flux pairs: C5H8(471), C2H4(8); C5H8(471), C3H4(356); ! Exact match found for rate rule [RJJ] ! Multiplied by reaction path degeneracy 2 C5H8(471)=C2H4(8)+C3H4(356) 1.000e+13 0.000 0.000

1273.

⇔

Disproportionation

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+7.0	+7.0	+7.0	+7.0

Arrhenius(A=(1.60805e+06,'m^3/(mol*s)'), n=0.246031, Ea=(-0.938308,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [Y_rad;Cmethyl_Rrad] for rate rule [Y_rad;Cmethyl_Cdrad] Multiplied by reaction path degeneracy 3""")

H298 (kcal/mol) = -61.17
S298 (cal/mol*K) = -11.66
G298 (kcal/mol) = -57.70

! Template reaction: Disproportionation ! Flux pairs: C3H6(20), C3H7(14); C3H5(39), C3H4(356); ! Estimated using template [Y_rad;Cmethyl_Rrad] for rate rule [Y_rad;Cmethyl_Cdrad] ! Multiplied by reaction path degeneracy 3 C3H5(39)+C3H6(20)=C3H7(14)+C3H4(356) 1.608e+12 0.246 -0.224

1274.

⇔

Disproportionation

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+3.9	+5.2	+5.7	+5.9

Arrhenius(A=(3.62008e+06,'m^3/(mol*s)'), n=0, Ea=(25.104,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [Y_rad;Cdpri_Csrad]""")

H298 (kcal/mol) = -40.37
S298 (cal/mol*K) = -8.10
G298 (kcal/mol) = -37.96

! Template reaction: Disproportionation ! Flux pairs: C3H6(20), C3H7(14); C3H5(40), C3H4(356); ! Estimated using an average for rate rule [Y_rad;Cdpri_Csrad] C3H5(40)+C3H6(20)=C3H7(14)+C3H4(356) 3.620e+12 0.000 6.000

1275.

⇔

Disproportionation

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+7.2	+7.1	+7.0	+7.0

Arrhenius(A=(1.38e+14,'cm^3/(mol*s)','*|/',1.1), n=-0.35, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""Estimated using template [C_rad/H2/Cs;Cmethyl_Rrad] for rate rule [C_rad/H2/Cs;Cmethyl_Cdrad] Multiplied by reaction path degeneracy 6""")

H298 (kcal/mol) = -63.82
S298 (cal/mol*K) = -9.19
G298 (kcal/mol) = -61.09

! Template reaction: Disproportionation ! Flux pairs: C3H6(21), C3H7(14); C3H5(39), C3H4(356); ! Estimated using template [C_rad/H2/Cs;Cmethyl_Rrad] for rate rule [C_rad/H2/Cs;Cmethyl_Cdrad] ! Multiplied by reaction path degeneracy 6 C3H5(39)+C3H6(21)=C3H7(14)+C3H4(356) 1.380e+14 -0.350 0.000

1276.

⇔

Disproportionation

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+3.7	+5.0	+5.4	+5.6

Arrhenius(A=(1.928e+12,'cm^3/(mol*s)','*|/',2), n=0, Ea=(25.104,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""Exact match found for rate rule [C_rad/H2/Cs;Cdpri_Csrad] Multiplied by reaction path degeneracy 2""")

H298 (kcal/mol) = -43.02
S298 (cal/mol*K) = -5.63
G298 (kcal/mol) = -41.35

! Template reaction: Disproportionation ! Flux pairs: C3H6(21), C3H7(14); C3H5(40), C3H4(356); ! Exact match found for rate rule [C_rad/H2/Cs;Cdpri_Csrad] ! Multiplied by reaction path degeneracy 2 C3H5(40)+C3H6(21)=C3H7(14)+C3H4(356) 1.928e+12 0.000 6.000

1277.

⇔

H_Abstraction

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+1.5	+4.1	+5.3	+6.0

Arrhenius(A=(0.0218,'cm^3/(mol*s)'), n=4.34, Ea=(24.6856,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [Cd_Cdd/H2;C_rad/H2/Cs] Multiplied by reaction path degeneracy 4""")

H298 (kcal/mol) = -14.14
S298 (cal/mol*K) = -3.69
G298 (kcal/mol) = -13.04

! Template reaction: H_Abstraction ! Flux pairs: C3H7(14), CCC(10); C3H4(356), C3H3(309); ! Exact match found for rate rule [Cd_Cdd/H2;C_rad/H2/Cs] ! Multiplied by reaction path degeneracy 4 C3H7(14)+C3H4(356)=CCC(10)+C3H3(309) 2.180e-02 4.340 5.900

1278.

⇔

R_Addition_MultipleBond

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+1.7	+3.7	+4.5	+5.0

H298 (kcal/mol) = -23.46
S298 (cal/mol*K) = -33.50
G298 (kcal/mol) = -13.48

! Template reaction: R_Addition_MultipleBond ! Flux pairs: C3H7(14), C6H11(472); C3H4(356), C6H11(472); ! Exact match found for rate rule [Cds-HH_Ca;CsJ-CsHH] ! Multiplied by reaction path degeneracy 2 C3H7(14)+C3H4(356)=C6H11(472) 4.580e+03 2.410 5.630

1279.

⇔

R_Addition_MultipleBond

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+1.3	+3.6	+4.5	+5.1

H298 (kcal/mol) = -47.78
S298 (cal/mol*K) = -38.93
G298 (kcal/mol) = -36.18

! Template reaction: R_Addition_MultipleBond ! Flux pairs: C3H7(14), C6H11(473); C3H4(356), C6H11(473); ! Exact match found for rate rule [Ca_Cds-HH;CsJ-CsHH] ! Multiplied by reaction path degeneracy 2 C3H7(14)+C3H4(356)=C6H11(473) 7.920e+03 2.410 7.190

1280.

⇔

Disproportionation

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+7.3	+7.3	+7.3	+7.3

H298 (kcal/mol) = -73.92
S298 (cal/mol*K) = -7.16
G298 (kcal/mol) = -71.79

! Template reaction: Disproportionation ! Flux pairs: C2H2(26), C3H4(356); C3H5(39), C2H3(13); ! Estimated using template [Y_rad;Cmethyl_Rrad] for rate rule [Y_rad;Cmethyl_Cdrad] ! Multiplied by reaction path degeneracy 6 C3H5(39)+C2H2(26)=C2H3(13)+C3H4(356) 3.216e+12 0.246 -0.224

1281.

⇔

Disproportionation

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+4.2	+5.5	+6.0	+6.2

Arrhenius(A=(7.24016e+06,'m^3/(mol*s)'), n=0, Ea=(25.104,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [Y_rad;Cdpri_Csrad] Multiplied by reaction path degeneracy 2""")

H298 (kcal/mol) = -53.12
S298 (cal/mol*K) = -3.60
G298 (kcal/mol) = -52.05

! Template reaction: Disproportionation ! Flux pairs: C2H2(26), C3H4(356); C3H5(40), C2H3(13); ! Estimated using an average for rate rule [Y_rad;Cdpri_Csrad] ! Multiplied by reaction path degeneracy 2 C3H5(40)+C2H2(26)=C2H3(13)+C3H4(356) 7.240e+12 0.000 6.000

1283.

⇔

R_Addition_MultipleBond

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+4.0	+5.2	+5.8	+6.2

Arrhenius(A=(30800,'cm^3/(mol*s)'), n=2.41, Ea=(9.91608,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [Cds-HH_Ca;CdsJ-H] Multiplied by reaction path degeneracy 2""")

H298 (kcal/mol) = -36.03
S298 (cal/mol*K) = -31.91
G298 (kcal/mol) = -26.52

! Template reaction: R_Addition_MultipleBond ! Flux pairs: C2H3(13), C5H7(474); C3H4(356), C5H7(474); ! Exact match found for rate rule [Cds-HH_Ca;CdsJ-H] ! Multiplied by reaction path degeneracy 2 C2H3(13)+C3H4(356)=C5H7(474) 3.080e+04 2.410 2.370

1284.

⇔

R_Addition_MultipleBond

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+3.5	+5.1	+5.8	+6.3

Arrhenius(A=(53400,'cm^3/(mol*s)'), n=2.41, Ea=(16.4431,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [Ca_Cds-HH;CdsJ-H] Multiplied by reaction path degeneracy 2""")

H298 (kcal/mol) = -64.26
S298 (cal/mol*K) = -41.60
G298 (kcal/mol) = -51.86

! Template reaction: R_Addition_MultipleBond ! Flux pairs: C2H3(13), C5H7(475); C3H4(356), C5H7(475); ! Exact match found for rate rule [Ca_Cds-HH;CdsJ-H] ! Multiplied by reaction path degeneracy 2 C2H3(13)+C3H4(356)=C5H7(475) 5.340e+04 2.410 3.930

1286.

⇔

1,4_Linear_birad_scission

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+13.0	+13.0	+13.0	+13.0

Arrhenius(A=(1e+13,'s^-1'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [RJJ] Multiplied by reaction path degeneracy 2""")

H298 (kcal/mol) = -12.59
S298 (cal/mol*K) = 31.63
G298 (kcal/mol) = -22.02

! Template reaction: 1,4_Linear_birad_scission ! Flux pairs: C5H6(476), C#C(25); C5H6(476), C3H4(356); ! Exact match found for rate rule [RJJ] ! Multiplied by reaction path degeneracy 2 C5H6(476)=C3H4(356)+C#C(25) 1.000e+13 0.000 0.000

1287.

⇔

1,4_Linear_birad_scission

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+13.0	+13.0	+13.0	+13.0

Arrhenius(A=(1e+13,'s^-1'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [RJJ] Multiplied by reaction path degeneracy 2""")

H298 (kcal/mol) = -40.82
S298 (cal/mol*K) = 21.93
G298 (kcal/mol) = -47.36

! Template reaction: 1,4_Linear_birad_scission ! Flux pairs: C5H6(477), C#C(25); C5H6(477), C3H4(356); ! Exact match found for rate rule [RJJ] ! Multiplied by reaction path degeneracy 2 C5H6(477)=C3H4(356)+C#C(25) 1.000e+13 0.000 0.000

1288.

⇔

Disproportionation

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+6.9	+6.8	+6.7	+6.7

Arrhenius(A=(6.87e+13,'cm^3/(mol*s)','*|/',3), n=-0.35, Ea=(-0.54392,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""Estimated using template [C_rad/H2/Cd;Cmethyl_Rrad] for rate rule [C_rad/H2/Cd;Cmethyl_Cdrad] Multiplied by reaction path degeneracy 3""")

H298 (kcal/mol) = -44.32
S298 (cal/mol*K) = -7.94
G298 (kcal/mol) = -41.96

! Template reaction: Disproportionation ! Flux pairs: C3H4(41), C3H4(356); C3H5(39), C3H5(32); ! Estimated using template [C_rad/H2/Cd;Cmethyl_Rrad] for rate rule [C_rad/H2/Cd;Cmethyl_Cdrad] ! Multiplied by reaction path degeneracy 3 C3H4(41)+C3H5(39)=C3H5(32)+C3H4(356) 6.870e+13 -0.350 -0.130

1289.

⇔

Disproportionation

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+2.3	+3.6	+4.1	+4.3

Arrhenius(A=(8.43e+10,'cm^3/(mol*s)','*|/',2.5), n=0, Ea=(25.104,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""Exact match found for rate rule [C_rad/H2/Cd;Cdpri_Csrad]""")

H298 (kcal/mol) = -23.52
S298 (cal/mol*K) = -4.38
G298 (kcal/mol) = -22.22

! Template reaction: Disproportionation ! Flux pairs: C3H4(41), C3H4(356); C3H5(40), C3H5(32); ! Exact match found for rate rule [C_rad/H2/Cd;Cdpri_Csrad] C3H5(40)+C3H4(41)=C3H5(32)+C3H4(356) 8.430e+10 0.000 6.000

1291.

⇔

R_Addition_MultipleBond

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+4.0	+5.2	+5.8	+6.2

H298 (kcal/mol) = -36.03
S298 (cal/mol*K) = -31.91
G298 (kcal/mol) = -26.52

! Template reaction: R_Addition_MultipleBond ! Flux pairs: C3H5(32), C6H9(478); C3H4(356), C6H9(478); ! Exact match found for rate rule [Cds-HH_Ca;CdsJ-H] ! Multiplied by reaction path degeneracy 2 C3H5(32)+C3H4(356)=C6H9(478) 3.080e+04 2.410 2.370

1292.

⇔

R_Addition_MultipleBond

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+3.5	+5.1	+5.8	+6.3

H298 (kcal/mol) = -64.26
S298 (cal/mol*K) = -41.60
G298 (kcal/mol) = -51.86

! Template reaction: R_Addition_MultipleBond ! Flux pairs: C3H5(32), C6H9(479); C3H4(356), C6H9(479); ! Exact match found for rate rule [Ca_Cds-HH;CdsJ-H] ! Multiplied by reaction path degeneracy 2 C3H5(32)+C3H4(356)=C6H9(479) 5.340e+04 2.410 3.930

1293.

⇔

Disproportionation

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+7.0	+7.0	+7.0	+7.0

H298 (kcal/mol) = -34.91
S298 (cal/mol*K) = 2.36
G298 (kcal/mol) = -35.62

! Template reaction: Disproportionation ! Flux pairs: C4H6(54), C3H4(356); C3H5(39), C4H7(28); ! Estimated using template [Y_rad;Cmethyl_Rrad] for rate rule [Y_rad;Cmethyl_Cdrad] ! Multiplied by reaction path degeneracy 3 C3H5(39)+C4H6(54)=C3H4(356)+C4H7(28) 1.608e+12 0.246 -0.224

1294.

⇔

Disproportionation

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+3.9	+5.2	+5.7	+5.9

Arrhenius(A=(3.62008e+06,'m^3/(mol*s)'), n=0, Ea=(25.104,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [Y_rad;Cdpri_Csrad]""")

H298 (kcal/mol) = -14.11
S298 (cal/mol*K) = 5.93
G298 (kcal/mol) = -15.88

! Template reaction: Disproportionation ! Flux pairs: C4H6(54), C3H4(356); C3H5(40), C4H7(28); ! Estimated using an average for rate rule [Y_rad;Cdpri_Csrad] C3H5(40)+C4H6(54)=C3H4(356)+C4H7(28) 3.620e+12 0.000 6.000

1295.

⇔

Disproportionation

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+6.8	+6.6	+6.4	+6.3

Arrhenius(A=(4.56e+14,'cm^3/(mol*s)','*|/',1.5), n=-0.7, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""Estimated using template [Cd_pri_rad;Cmethyl_Rrad] for rate rule [Cd_pri_rad;Cmethyl_Cdrad] Multiplied by reaction path degeneracy 3""")

H298 (kcal/mol) = -73.92
S298 (cal/mol*K) = -8.54
G298 (kcal/mol) = -71.38

! Template reaction: Disproportionation ! Flux pairs: C4H6(34), C3H4(356); C3H5(39), C4H7(28); ! Estimated using template [Cd_pri_rad;Cmethyl_Rrad] for rate rule [Cd_pri_rad;Cmethyl_Cdrad] ! Multiplied by reaction path degeneracy 3 C4H6(34)+C3H5(39)=C3H4(356)+C4H7(28) 4.560e+14 -0.700 0.000

1296.

⇔

Disproportionation

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+3.8	+5.1	+5.5	+5.7

Arrhenius(A=(2.41e+12,'cm^3/(mol*s)','*|/',3), n=0, Ea=(25.104,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""Exact match found for rate rule [Cd_pri_rad;Cdpri_Csrad]""")

H298 (kcal/mol) = -53.12
S298 (cal/mol*K) = -4.98
G298 (kcal/mol) = -51.64

! Template reaction: Disproportionation ! Flux pairs: C4H6(34), C3H4(356); C3H5(40), C4H7(28); ! Exact match found for rate rule [Cd_pri_rad;Cdpri_Csrad] C4H6(34)+C3H5(40)=C3H4(356)+C4H7(28) 2.410e+12 0.000 6.000

1297.

⇔

Disproportionation

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+6.7	+6.7	+6.7	+6.7

H298 (kcal/mol) = -53.70
S298 (cal/mol*K) = -4.83
G298 (kcal/mol) = -52.26

! Template reaction: Disproportionation ! Flux pairs: C3H3(309), C3H4(356); C4H8(16), C4H7(28); ! Exact match found for rate rule [Cd_pri_rad;C/H2/Nd_Csrad] ! Multiplied by reaction path degeneracy 4 C4H8(16)+C3H3(309)=C3H4(356)+C4H7(28) 4.840e+12 0.000 0.000

1298.

⇔

Disproportionation

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+6.8	+6.6	+6.4	+6.3

H298 (kcal/mol) = -51.05
S298 (cal/mol*K) = -7.92
G298 (kcal/mol) = -48.69

! Template reaction: Disproportionation ! Flux pairs: C3H3(309), C3H4(356); C4H8(57), C4H7(28); ! Exact match found for rate rule [Cd_pri_rad;Cmethyl_Csrad] ! Multiplied by reaction path degeneracy 3 C3H3(309)+C4H8(57)=C3H4(356)+C4H7(28) 4.560e+14 -0.700 0.000

1299.

⇔

H_Abstraction

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+1.5	+4.1	+5.3	+6.0

H298 (kcal/mol) = -14.14
S298 (cal/mol*K) = -2.31
G298 (kcal/mol) = -13.45

! Template reaction: H_Abstraction ! Flux pairs: C4H7(28), C4H8(27); C3H4(356), C3H3(309); ! Exact match found for rate rule [Cd_Cdd/H2;C_rad/H2/Cs] ! Multiplied by reaction path degeneracy 4 C3H4(356)+C4H7(28)=C3H3(309)+C4H8(27) 2.180e-02 4.340 5.900

1300.

⇔

R_Addition_MultipleBond

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+1.7	+3.7	+4.5	+5.0

H298 (kcal/mol) = -23.46
S298 (cal/mol*K) = -33.50
G298 (kcal/mol) = -13.48

! Template reaction: R_Addition_MultipleBond ! Flux pairs: C4H7(28), C7H11(480); C3H4(356), C7H11(480); ! Exact match found for rate rule [Cds-HH_Ca;CsJ-CsHH] ! Multiplied by reaction path degeneracy 2 C3H4(356)+C4H7(28)=C7H11(480) 4.580e+03 2.410 5.630

1301.

⇔

R_Addition_MultipleBond

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+1.3	+3.6	+4.5	+5.1

H298 (kcal/mol) = -47.78
S298 (cal/mol*K) = -38.93
G298 (kcal/mol) = -36.18

! Template reaction: R_Addition_MultipleBond ! Flux pairs: C4H7(28), C7H11(481); C3H4(356), C7H11(481); ! Exact match found for rate rule [Ca_Cds-HH;CsJ-CsHH] ! Multiplied by reaction path degeneracy 2 C3H4(356)+C4H7(28)=C7H11(481) 7.920e+03 2.410 7.190

1302.

⇔

1,4_Linear_birad_scission

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+13.0	+13.0	+13.0	+13.0

Arrhenius(A=(1e+13,'s^-1'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [RJJ] Multiplied by reaction path degeneracy 2""")

H298 (kcal/mol) = -17.41
S298 (cal/mol*K) = 28.92
G298 (kcal/mol) = -26.03

! Template reaction: 1,4_Linear_birad_scission ! Flux pairs: C7H11(482), C4H7(28); C7H11(482), C3H4(356); ! Exact match found for rate rule [RJJ] ! Multiplied by reaction path degeneracy 2 C7H11(482)=C3H4(356)+C4H7(28) 1.000e+13 0.000 0.000

1303.

⇔

1,4_Linear_birad_scission

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+13.0	+13.0	+13.0	+13.0

Arrhenius(A=(1e+13,'s^-1'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [RJJ] Multiplied by reaction path degeneracy 2""")

H298 (kcal/mol) = -41.73
S298 (cal/mol*K) = 23.50
G298 (kcal/mol) = -48.74

! Template reaction: 1,4_Linear_birad_scission ! Flux pairs: C7H11(483), C4H7(28); C7H11(483), C3H4(356); ! Exact match found for rate rule [RJJ] ! Multiplied by reaction path degeneracy 2 C7H11(483)=C3H4(356)+C4H7(28) 1.000e+13 0.000 0.000

1304.

⇔

1,4_Linear_birad_scission

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+13.0	+13.0	+13.0	+13.0

Arrhenius(A=(1e+13,'s^-1'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [RJJ] Multiplied by reaction path degeneracy 2""")

H298 (kcal/mol) = -19.07
S298 (cal/mol*K) = 32.79
G298 (kcal/mol) = -28.85

! Template reaction: 1,4_Linear_birad_scission ! Flux pairs: C7H11(484), C4H7(28); C7H11(484), C3H4(356); ! Exact match found for rate rule [RJJ] ! Multiplied by reaction path degeneracy 2 C7H11(484)=C3H4(356)+C4H7(28) 1.000e+13 0.000 0.000

1305.

⇔

1,4_Linear_birad_scission

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+13.0	+13.0	+13.0	+13.0

Arrhenius(A=(1e+13,'s^-1'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [RJJ] Multiplied by reaction path degeneracy 2""")

H298 (kcal/mol) = -42.94
S298 (cal/mol*K) = 27.36
G298 (kcal/mol) = -51.10

! Template reaction: 1,4_Linear_birad_scission ! Flux pairs: C7H11(485), C4H7(28); C7H11(485), C3H4(356); ! Exact match found for rate rule [RJJ] ! Multiplied by reaction path degeneracy 2 C7H11(485)=C3H4(356)+C4H7(28) 1.000e+13 0.000 0.000

1306.

⇔

Disproportionation

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+6.9	+6.7	+6.6	+6.5

H298 (kcal/mol) = -68.72
S298 (cal/mol*K) = -11.66
G298 (kcal/mol) = -65.25

! Template reaction: Disproportionation ! Flux pairs: C4H6(91), C4H7(50); C3H5(39), C3H4(356); ! Estimated using template [C_rad/H/NonDeC;Cmethyl_Rrad] for rate rule [C_rad/H/NonDeC;Cmethyl_Cdrad] ! Multiplied by reaction path degeneracy 3 C3H5(39)+C4H6(91)=C4H7(50)+C3H4(356) 6.330e+14 -0.700 0.000

1307.

⇔

Disproportionation

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+4.0	+5.3	+5.8	+6.0

Arrhenius(A=(4.58e+12,'cm^3/(mol*s)','*|/',3), n=0, Ea=(25.104,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""Exact match found for rate rule [C_rad/H/NonDeC;Cdpri_Csrad]""")

H298 (kcal/mol) = -47.92
S298 (cal/mol*K) = -8.10
G298 (kcal/mol) = -45.51

! Template reaction: Disproportionation ! Flux pairs: C4H6(91), C4H7(50); C3H5(40), C3H4(356); ! Exact match found for rate rule [C_rad/H/NonDeC;Cdpri_Csrad] C3H5(40)+C4H6(91)=C4H7(50)+C3H4(356) 4.580e+12 0.000 6.000

1308.

⇔

H_Abstraction

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+1.5	+4.1	+5.3	+6.0

H298 (kcal/mol) = -14.14
S298 (cal/mol*K) = -2.61
G298 (kcal/mol) = -13.36

! Template reaction: H_Abstraction ! Flux pairs: C4H7(50), CC1CC1(93); C3H4(356), C3H3(309); ! Exact match found for rate rule [Cd_Cdd/H2;C_rad/H2/Cs] ! Multiplied by reaction path degeneracy 4 C4H7(50)+C3H4(356)=C3H3(309)+CC1CC1(93) 2.180e-02 4.340 5.900

1309.

⇔

R_Addition_MultipleBond

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+1.7	+3.7	+4.5	+5.0

H298 (kcal/mol) = -23.46
S298 (cal/mol*K) = -33.80
G298 (kcal/mol) = -13.39

! Template reaction: R_Addition_MultipleBond ! Flux pairs: C4H7(50), C7H11(486); C3H4(356), C7H11(486); ! Exact match found for rate rule [Cds-HH_Ca;CsJ-CsHH] ! Multiplied by reaction path degeneracy 2 C4H7(50)+C3H4(356)=C7H11(486) 4.580e+03 2.410 5.630

1310.

⇔

R_Addition_MultipleBond

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+1.3	+3.6	+4.5	+5.1

H298 (kcal/mol) = -47.78
S298 (cal/mol*K) = -39.23
G298 (kcal/mol) = -36.09

! Template reaction: R_Addition_MultipleBond ! Flux pairs: C4H7(50), C7H11(487); C3H4(356), C7H11(487); ! Exact match found for rate rule [Ca_Cds-HH;CsJ-CsHH] ! Multiplied by reaction path degeneracy 2 C4H7(50)+C3H4(356)=C7H11(487) 7.920e+03 2.410 7.190

1311.

⇔

Disproportionation

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+6.8	+6.6	+6.4	+6.3

Arrhenius(A=(4.56e+14,'cm^3/(mol*s)','*|/',1.5), n=-0.7, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""Estimated using template [Cd_pri_rad;Cmethyl_Rrad] for rate rule [Cd_pri_rad;Cmethyl_Cdrad] Multiplied by reaction path degeneracy 3""")

H298 (kcal/mol) = -73.92
S298 (cal/mol*K) = -9.92
G298 (kcal/mol) = -70.97

! Template reaction: Disproportionation ! Flux pairs: C4H5(36), C3H4(356); C3H5(39), C4H6(30); ! Estimated using template [Cd_pri_rad;Cmethyl_Rrad] for rate rule [Cd_pri_rad;Cmethyl_Cdrad] ! Multiplied by reaction path degeneracy 3 C4H5(36)+C3H5(39)=C4H6(30)+C3H4(356) 4.560e+14 -0.700 0.000

1312.

⇔

Disproportionation

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+3.8	+5.1	+5.5	+5.7

Arrhenius(A=(2.41e+12,'cm^3/(mol*s)','*|/',3), n=0, Ea=(25.104,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""Exact match found for rate rule [Cd_pri_rad;Cdpri_Csrad]""")

H298 (kcal/mol) = -53.12
S298 (cal/mol*K) = -6.35
G298 (kcal/mol) = -51.23

! Template reaction: Disproportionation ! Flux pairs: C4H5(36), C3H4(356); C3H5(40), C4H6(30); ! Exact match found for rate rule [Cd_pri_rad;Cdpri_Csrad] C4H5(36)+C3H5(40)=C4H6(30)+C3H4(356) 2.410e+12 0.000 6.000

1315.

⇔

1,4_Linear_birad_scission

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+13.0	+13.0	+13.0	+13.0

Arrhenius(A=(1e+13,'s^-1'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [RJJ] Multiplied by reaction path degeneracy 2""")

H298 (kcal/mol) = -8.48
S298 (cal/mol*K) = 31.07
G298 (kcal/mol) = -17.74

! Template reaction: 1,4_Linear_birad_scission ! Flux pairs: C7H10(488), C4H6(30); C7H10(488), C3H4(356); ! Exact match found for rate rule [RJJ] ! Multiplied by reaction path degeneracy 2 C7H10(488)=C4H6(30)+C3H4(356) 1.000e+13 0.000 0.000

1316.

⇔

1,4_Linear_birad_scission

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+13.0	+13.0	+13.0	+13.0

Arrhenius(A=(1e+13,'s^-1'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [RJJ] Multiplied by reaction path degeneracy 2""")

H298 (kcal/mol) = -32.50
S298 (cal/mol*K) = 25.67
G298 (kcal/mol) = -40.15

! Template reaction: 1,4_Linear_birad_scission ! Flux pairs: C7H10(489), C4H6(30); C7H10(489), C3H4(356); ! Exact match found for rate rule [RJJ] ! Multiplied by reaction path degeneracy 2 C7H10(489)=C4H6(30)+C3H4(356) 1.000e+13 0.000 0.000

1317.

⇔

1,4_Linear_birad_scission

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+13.0	+13.0	+13.0	+13.0

Arrhenius(A=(1e+13,'s^-1'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [RJJ] Multiplied by reaction path degeneracy 2""")

H298 (kcal/mol) = -22.24
S298 (cal/mol*K) = 29.19
G298 (kcal/mol) = -30.94

! Template reaction: 1,4_Linear_birad_scission ! Flux pairs: C7H10(490), C4H6(30); C7H10(490), C3H4(356); ! Exact match found for rate rule [RJJ] ! Multiplied by reaction path degeneracy 2 C7H10(490)=C4H6(30)+C3H4(356) 1.000e+13 0.000 0.000

1318.

⇔

1,4_Linear_birad_scission

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+13.0	+13.0	+13.0	+13.0

Arrhenius(A=(1e+13,'s^-1'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [RJJ] Multiplied by reaction path degeneracy 2""")

H298 (kcal/mol) = -46.35
S298 (cal/mol*K) = 22.05
G298 (kcal/mol) = -52.92

! Template reaction: 1,4_Linear_birad_scission ! Flux pairs: C7H10(491), C4H6(30); C7H10(491), C3H4(356); ! Exact match found for rate rule [RJJ] ! Multiplied by reaction path degeneracy 2 C7H10(491)=C4H6(30)+C3H4(356) 1.000e+13 0.000 0.000

1319.

⇔

Diels_alder_addition

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	-10.9	-3.7	-1.0	+0.4

Arrhenius(A=(0.708,'cm^3/(mol*s)'), n=2.94, Ea=(121.336,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [diene_unsub_unsub_out;diene_in_2H;allene_unsub] Multiplied by reaction path degeneracy 4""")

H298 (kcal/mol) = -52.75
S298 (cal/mol*K) = -47.67
G298 (kcal/mol) = -38.55

! Template reaction: Diels_alder_addition ! Flux pairs: C4H6(30), C7H10(492); C3H4(356), C7H10(492); ! Exact match found for rate rule [diene_unsub_unsub_out;diene_in_2H;allene_unsub] ! Multiplied by reaction path degeneracy 4 C4H6(30)+C3H4(356)=C7H10(492) 7.080e-01 2.940 29.000

1320.

⇔

Disproportionation

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+7.0	+7.0	+7.0	+7.0

H298 (kcal/mol) = -50.92
S298 (cal/mol*K) = -4.02
G298 (kcal/mol) = -49.73

! Template reaction: Disproportionation ! Flux pairs: C4H6(54), C3H4(356); C3H5(39), C4H7(52); ! Estimated using template [Y_rad;Cmethyl_Rrad] for rate rule [Y_rad;Cmethyl_Cdrad] ! Multiplied by reaction path degeneracy 3 C3H5(39)+C4H6(54)=C4H7(52)+C3H4(356) 1.608e+12 0.246 -0.224

1321.

⇔

Disproportionation

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+3.9	+5.2	+5.7	+5.9

Arrhenius(A=(3.62008e+06,'m^3/(mol*s)'), n=0, Ea=(25.104,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [Y_rad;Cdpri_Csrad]""")

H298 (kcal/mol) = -30.12
S298 (cal/mol*K) = -0.46
G298 (kcal/mol) = -29.99

! Template reaction: Disproportionation ! Flux pairs: C4H6(54), C3H4(356); C3H5(40), C4H7(52); ! Estimated using an average for rate rule [Y_rad;Cdpri_Csrad] C3H5(40)+C4H6(54)=C4H7(52)+C3H4(356) 3.620e+12 0.000 6.000

1322.

⇔

Disproportionation

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+6.8	+6.6	+6.4	+6.3

Arrhenius(A=(4.56e+14,'cm^3/(mol*s)','*|/',1.5), n=-0.7, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""Estimated using template [Cd_pri_rad;Cmethyl_Rrad] for rate rule [Cd_pri_rad;Cmethyl_Cdrad] Multiplied by reaction path degeneracy 3""")

H298 (kcal/mol) = -67.32
S298 (cal/mol*K) = -11.09
G298 (kcal/mol) = -64.02

! Template reaction: Disproportionation ! Flux pairs: C4H6(105), C3H4(356); C3H5(39), C4H7(52); ! Estimated using template [Cd_pri_rad;Cmethyl_Rrad] for rate rule [Cd_pri_rad;Cmethyl_Cdrad] ! Multiplied by reaction path degeneracy 3 C3H5(39)+C4H6(105)=C4H7(52)+C3H4(356) 4.560e+14 -0.700 0.000

1323.

⇔

Disproportionation

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+3.8	+5.1	+5.5	+5.7

Arrhenius(A=(2.41e+12,'cm^3/(mol*s)','*|/',3), n=0, Ea=(25.104,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""Exact match found for rate rule [Cd_pri_rad;Cdpri_Csrad]""")

H298 (kcal/mol) = -46.52
S298 (cal/mol*K) = -7.52
G298 (kcal/mol) = -44.28

! Template reaction: Disproportionation ! Flux pairs: C4H6(105), C3H4(356); C3H5(40), C4H7(52); ! Exact match found for rate rule [Cd_pri_rad;Cdpri_Csrad] C3H5(40)+C4H6(105)=C4H7(52)+C3H4(356) 2.410e+12 0.000 6.000

1324.

⇔

Disproportionation

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+6.5	+6.7	+6.8	+6.8

H298 (kcal/mol) = -67.06
S298 (cal/mol*K) = -14.31
G298 (kcal/mol) = -62.80

! Template reaction: Disproportionation ! Flux pairs: C3H3(309), C3H4(356); C4H8(57), C4H7(52); ! Estimated using an average for rate rule [Cd_pri_rad;XH_s_Rrad] ! Multiplied by reaction path degeneracy 4 C3H3(309)+C4H8(57)=C4H7(52)+C3H4(356) 2.584e+13 -0.140 1.200

1325.

⇔

Disproportionation

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+7.1	+6.9	+6.7	+6.6

H298 (kcal/mol) = -64.41
S298 (cal/mol*K) = -14.64
G298 (kcal/mol) = -60.05

! Template reaction: Disproportionation ! Flux pairs: C3H3(309), C3H4(356); C4H8(144), C4H7(52); ! Exact match found for rate rule [Cd_pri_rad;Cmethyl_Csrad] ! Multiplied by reaction path degeneracy 6 C3H3(309)+C4H8(144)=C4H7(52)+C3H4(356) 9.120e+14 -0.700 0.000

1326.

⇔

H_Abstraction

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	-2.1	+2.5	+4.4	+5.5

Arrhenius(A=(0.0676,'cm^3/(mol*s)'), n=4.34, Ea=(63.5968,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [Cd_Cdd/H2;C_rad/H/CdCs] Multiplied by reaction path degeneracy 4""")

H298 (kcal/mol) = 1.87
S298 (cal/mol*K) = 4.07
G298 (kcal/mol) = 0.66

! Template reaction: H_Abstraction ! Flux pairs: C4H7(52), C4H8(27); C3H4(356), C3H3(309); ! Exact match found for rate rule [Cd_Cdd/H2;C_rad/H/CdCs] ! Multiplied by reaction path degeneracy 4 C4H7(52)+C3H4(356)=C3H3(309)+C4H8(27) 6.760e-02 4.340 15.200

1327.

⇔

R_Addition_MultipleBond

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	-0.9	+2.5	+3.8	+4.5

Arrhenius(A=(8300,'cm^3/(mol*s)'), n=2.41, Ea=(51.254,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [Cds-HH_Ca;CsJ-CdCsH] Multiplied by reaction path degeneracy 2""")

H298 (kcal/mol) = -9.44
S298 (cal/mol*K) = -29.80
G298 (kcal/mol) = -0.56

! Template reaction: R_Addition_MultipleBond ! Flux pairs: C4H7(52), C7H11(493); C3H4(356), C7H11(493); ! Exact match found for rate rule [Cds-HH_Ca;CsJ-CdCsH] ! Multiplied by reaction path degeneracy 2 C4H7(52)+C3H4(356)=C7H11(493) 8.300e+03 2.410 12.250

1328.

⇔

R_Addition_MultipleBond

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	-1.4	+2.4	+3.8	+4.6

Arrhenius(A=(14340,'cm^3/(mol*s)'), n=2.41, Ea=(57.781,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [Ca_Cds-HH;CsJ-CdCsH] Multiplied by reaction path degeneracy 2""")

H298 (kcal/mol) = -33.55
S298 (cal/mol*K) = -36.95
G298 (kcal/mol) = -22.54

! Template reaction: R_Addition_MultipleBond ! Flux pairs: C4H7(52), C7H11(494); C3H4(356), C7H11(494); ! Exact match found for rate rule [Ca_Cds-HH;CsJ-CdCsH] ! Multiplied by reaction path degeneracy 2 C4H7(52)+C3H4(356)=C7H11(494) 1.434e+04 2.410 13.810

1329.

⇔

1,4_Linear_birad_scission

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+13.0	+13.0	+13.0	+13.0

Arrhenius(A=(1e+13,'s^-1'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [RJJ] Multiplied by reaction path degeneracy 2""")

H298 (kcal/mol) = -30.77
S298 (cal/mol*K) = 20.83
G298 (kcal/mol) = -36.98

! Template reaction: 1,4_Linear_birad_scission ! Flux pairs: C7H11(495), C4H7(52); C7H11(495), C3H4(356); ! Exact match found for rate rule [RJJ] ! Multiplied by reaction path degeneracy 2 C7H11(495)=C4H7(52)+C3H4(356) 1.000e+13 0.000 0.000

1330.

⇔

1,4_Linear_birad_scission

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+13.0	+13.0	+13.0	+13.0

Arrhenius(A=(1e+13,'s^-1'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [RJJ] Multiplied by reaction path degeneracy 2""")

H298 (kcal/mol) = -55.09
S298 (cal/mol*K) = 15.40
G298 (kcal/mol) = -59.68

! Template reaction: 1,4_Linear_birad_scission ! Flux pairs: C7H11(496), C4H7(52); C7H11(496), C3H4(356); ! Exact match found for rate rule [RJJ] ! Multiplied by reaction path degeneracy 2 C7H11(496)=C4H7(52)+C3H4(356) 1.000e+13 0.000 0.000

1331.

⇔

1,4_Linear_birad_scission

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+13.3	+13.3	+13.3	+13.3

Arrhenius(A=(2e+13,'s^-1'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [RJJ] Multiplied by reaction path degeneracy 4""")

H298 (kcal/mol) = -32.43
S298 (cal/mol*K) = 25.38
G298 (kcal/mol) = -40.00

! Template reaction: 1,4_Linear_birad_scission ! Flux pairs: C7H11(497), C4H7(52); C7H11(497), C3H4(356); ! Exact match found for rate rule [RJJ] ! Multiplied by reaction path degeneracy 4 C7H11(497)=C4H7(52)+C3H4(356) 2.000e+13 0.000 0.000

1332.

⇔

1,4_Linear_birad_scission

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+13.3	+13.3	+13.3	+13.3

Arrhenius(A=(2e+13,'s^-1'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [RJJ] Multiplied by reaction path degeneracy 4""")

H298 (kcal/mol) = -56.30
S298 (cal/mol*K) = 19.96
G298 (kcal/mol) = -62.25

! Template reaction: 1,4_Linear_birad_scission ! Flux pairs: C7H11(498), C4H7(52); C7H11(498), C3H4(356); ! Exact match found for rate rule [RJJ] ! Multiplied by reaction path degeneracy 4 C7H11(498)=C4H7(52)+C3H4(356) 2.000e+13 0.000 0.000

1333.

⇔

Disproportionation

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+6.4	+6.4	+6.4	+6.4

H298 (kcal/mol) = -67.06
S298 (cal/mol*K) = -14.31
G298 (kcal/mol) = -62.80

! Template reaction: Disproportionation ! Flux pairs: C3H3(309), C3H4(356); C4H8(145), C4H7(52); ! Exact match found for rate rule [Cd_pri_rad;C/H2/Nd_Csrad] ! Multiplied by reaction path degeneracy 2 C3H3(309)+C4H8(145)=C4H7(52)+C3H4(356) 2.420e+12 0.000 0.000

1334.

⇔

H_Abstraction

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	-1.6	+2.9	+4.7	+5.8

Arrhenius(A=(0.1088,'cm^3/(mol*s)'), n=4.34, Ea=(60.668,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Estimated using template [Cd_Cdd/H2;C_rad/H2/Cd] for rate rule [Cd_Cdd/H2;C_rad/H2/Cd\H_Cd\H2] Multiplied by reaction path degeneracy 4""")

H298 (kcal/mol) = -1.24
S298 (cal/mol*K) = 1.48
G298 (kcal/mol) = -1.68

! Template reaction: H_Abstraction ! Flux pairs: C4H7(52), C4H8(43); C3H4(356), C3H3(309); ! Estimated using template [Cd_Cdd/H2;C_rad/H2/Cd] for rate rule [Cd_Cdd/H2;C_rad/H2/Cd\H_Cd\H2] ! Multiplied by reaction path degeneracy 4 C4H7(52)+C3H4(356)=C4H8(43)+C3H3(309) 1.088e-01 4.340 14.500

1335.

⇔

R_Addition_MultipleBond

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	-0.0	+3.3	+4.6	+5.4

Arrhenius(A=(7920,'cm^3/(mol*s)'), n=2.65, Ea=(48.5344,'kJ/mol'), T0=(1,'K'), comment="""Cds-HH_Ca;CsJ-CdHH from training reaction 42 Exact match found for rate rule [Cds-HH_Ca;CsJ-CdHH] Multiplied by reaction path degeneracy 2""")

H298 (kcal/mol) = -10.39
S298 (cal/mol*K) = -27.95
G298 (kcal/mol) = -2.06

! Template reaction: R_Addition_MultipleBond ! Flux pairs: C4H7(52), C7H11(499); C3H4(356), C7H11(499); ! Cds-HH_Ca;CsJ-CdHH from training reaction 42 ! Exact match found for rate rule [Cds-HH_Ca;CsJ-CdHH] ! Multiplied by reaction path degeneracy 2 C4H7(52)+C3H4(356)=C7H11(499) 7.920e+03 2.650 11.600

1336.

⇔

R_Addition_MultipleBond

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	-0.1	+3.3	+4.7	+5.5

Arrhenius(A=(84,'cm^3/(mol*s)'), n=3.27, Ea=(46.024,'kJ/mol'), T0=(1,'K'), comment="""Ca_Cds-HH;CsJ-CdHH from training reaction 30 Exact match found for rate rule [Ca_Cds-HH;CsJ-CdHH] Multiplied by reaction path degeneracy 2""")

H298 (kcal/mol) = -34.41
S298 (cal/mol*K) = -33.36
G298 (kcal/mol) = -24.47

! Template reaction: R_Addition_MultipleBond ! Flux pairs: C4H7(52), C7H11(500); C3H4(356), C7H11(500); ! Ca_Cds-HH;CsJ-CdHH from training reaction 30 ! Exact match found for rate rule [Ca_Cds-HH;CsJ-CdHH] ! Multiplied by reaction path degeneracy 2 C4H7(52)+C3H4(356)=C7H11(500) 8.400e+01 3.270 11.000

1337.

⇔

1,4_Linear_birad_scission

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+13.0	+13.0	+13.0	+13.0

Arrhenius(A=(1e+13,'s^-1'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [RJJ] Multiplied by reaction path degeneracy 2""")

H298 (kcal/mol) = -32.43
S298 (cal/mol*K) = 25.68
G298 (kcal/mol) = -40.09

! Template reaction: 1,4_Linear_birad_scission ! Flux pairs: C7H11(501), C4H7(52); C7H11(501), C3H4(356); ! Exact match found for rate rule [RJJ] ! Multiplied by reaction path degeneracy 2 C7H11(501)=C4H7(52)+C3H4(356) 1.000e+13 0.000 0.000

1338.

⇔

1,4_Linear_birad_scission

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+13.0	+13.0	+13.0	+13.0

Arrhenius(A=(1e+13,'s^-1'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [RJJ] Multiplied by reaction path degeneracy 2""")

H298 (kcal/mol) = -56.30
S298 (cal/mol*K) = 20.26
G298 (kcal/mol) = -62.34

! Template reaction: 1,4_Linear_birad_scission ! Flux pairs: C7H11(502), C4H7(52); C7H11(502), C3H4(356); ! Exact match found for rate rule [RJJ] ! Multiplied by reaction path degeneracy 2 C7H11(502)=C4H7(52)+C3H4(356) 1.000e+13 0.000 0.000

1341.

⇔

1,4_Linear_birad_scission

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+13.0	+13.0	+13.0	+13.0

Arrhenius(A=(1e+13,'s^-1'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [RJJ] Multiplied by reaction path degeneracy 2""")

H298 (kcal/mol) = -17.58
S298 (cal/mol*K) = 28.31
G298 (kcal/mol) = -26.02

! Template reaction: 1,4_Linear_birad_scission ! Flux pairs: C6H10(503), C3H6(18); C6H10(503), C3H4(356); ! Exact match found for rate rule [RJJ] ! Multiplied by reaction path degeneracy 2 C6H10(503)=C3H6(18)+C3H4(356) 1.000e+13 0.000 0.000

1342.

⇔

1,4_Linear_birad_scission

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+13.0	+13.0	+13.0	+13.0

Arrhenius(A=(1e+13,'s^-1'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [RJJ] Multiplied by reaction path degeneracy 2""")

H298 (kcal/mol) = -41.90
S298 (cal/mol*K) = 22.89
G298 (kcal/mol) = -48.72

! Template reaction: 1,4_Linear_birad_scission ! Flux pairs: C6H10(504), C3H6(18); C6H10(504), C3H4(356); ! Exact match found for rate rule [RJJ] ! Multiplied by reaction path degeneracy 2 C6H10(504)=C3H6(18)+C3H4(356) 1.000e+13 0.000 0.000

1343.

⇔

1,4_Linear_birad_scission

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+13.0	+13.0	+13.0	+13.0

Arrhenius(A=(1e+13,'s^-1'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [RJJ] Multiplied by reaction path degeneracy 2""")

H298 (kcal/mol) = -19.24
S298 (cal/mol*K) = 32.41
G298 (kcal/mol) = -28.90

! Template reaction: 1,4_Linear_birad_scission ! Flux pairs: C6H10(505), C3H6(18); C6H10(505), C3H4(356); ! Exact match found for rate rule [RJJ] ! Multiplied by reaction path degeneracy 2 C6H10(505)=C3H6(18)+C3H4(356) 1.000e+13 0.000 0.000

1344.

⇔

1,4_Linear_birad_scission

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+13.0	+13.0	+13.0	+13.0

Arrhenius(A=(1e+13,'s^-1'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [RJJ] Multiplied by reaction path degeneracy 2""")

H298 (kcal/mol) = -42.31
S298 (cal/mol*K) = 26.98
G298 (kcal/mol) = -50.35

! Template reaction: 1,4_Linear_birad_scission ! Flux pairs: C6H10(506), C3H6(18); C6H10(506), C3H4(356); ! Exact match found for rate rule [RJJ] ! Multiplied by reaction path degeneracy 2 C6H10(506)=C3H6(18)+C3H4(356) 1.000e+13 0.000 0.000

1345.

⇔

Disproportionation

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+7.0	+7.0	+7.0	+7.0

H298 (kcal/mol) = -63.82
S298 (cal/mol*K) = -11.94
G298 (kcal/mol) = -60.26

! Template reaction: Disproportionation ! Flux pairs: C3H6(20), C3H7(19); C3H5(39), C3H4(356); ! Estimated using template [Y_rad;Cmethyl_Rrad] for rate rule [Y_rad;Cmethyl_Cdrad] ! Multiplied by reaction path degeneracy 3 C3H5(39)+C3H6(20)=C3H7(19)+C3H4(356) 1.608e+12 0.246 -0.224

1346.

⇔

Disproportionation

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+3.9	+5.2	+5.7	+5.9

Arrhenius(A=(3.62008e+06,'m^3/(mol*s)'), n=0, Ea=(25.104,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [Y_rad;Cdpri_Csrad]""")

H298 (kcal/mol) = -43.02
S298 (cal/mol*K) = -8.38
G298 (kcal/mol) = -40.53

! Template reaction: Disproportionation ! Flux pairs: C3H6(20), C3H7(19); C3H5(40), C3H4(356); ! Estimated using an average for rate rule [Y_rad;Cdpri_Csrad] C3H5(40)+C3H6(20)=C3H7(19)+C3H4(356) 3.620e+12 0.000 6.000

1347.

⇔

H_Abstraction

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+1.6	+4.2	+5.4	+6.1

Arrhenius(A=(0.02524,'cm^3/(mol*s)'), n=4.34, Ea=(23.8488,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Estimated using template [Cd_Cdd/H2;C_rad/H/NonDeC] for rate rule [Cd_Cdd/H2;C_rad/H/Cs\H3/Cs\H3] Multiplied by reaction path degeneracy 4""")

H298 (kcal/mol) = -11.49
S298 (cal/mol*K) = -3.40
G298 (kcal/mol) = -10.48

! Template reaction: H_Abstraction ! Flux pairs: C3H7(19), CCC(10); C3H4(356), C3H3(309); ! Estimated using template [Cd_Cdd/H2;C_rad/H/NonDeC] for rate rule [Cd_Cdd/H2;C_rad/H/Cs\H3/Cs\H3] ! Multiplied by reaction path degeneracy 4 C3H7(19)+C3H4(356)=CCC(10)+C3H3(309) 2.524e-02 4.340 5.700

1348.

⇔

R_Addition_MultipleBond

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+2.1	+3.8	+4.6	+5.0

Arrhenius(A=(3680,'cm^3/(mol*s)'), n=2.41, Ea=(18.5351,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [Cds-HH_Ca;CsJ-CsCsH] Multiplied by reaction path degeneracy 2""")

H298 (kcal/mol) = -23.05
S298 (cal/mol*K) = -35.90
G298 (kcal/mol) = -12.35

! Template reaction: R_Addition_MultipleBond ! Flux pairs: C3H7(19), C6H11(507); C3H4(356), C6H11(507); ! Exact match found for rate rule [Cds-HH_Ca;CsJ-CsCsH] ! Multiplied by reaction path degeneracy 2 C3H7(19)+C3H4(356)=C6H11(507) 3.680e+03 2.410 4.430

1349.

⇔

R_Addition_MultipleBond

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+1.7	+3.7	+4.6	+5.1

Arrhenius(A=(6360,'cm^3/(mol*s)'), n=2.41, Ea=(25.104,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [Ca_Cds-HH;CsJ-CsCsH] Multiplied by reaction path degeneracy 2""")

H298 (kcal/mol) = -46.12
S298 (cal/mol*K) = -41.33
G298 (kcal/mol) = -33.81

! Template reaction: R_Addition_MultipleBond ! Flux pairs: C3H7(19), C6H11(508); C3H4(356), C6H11(508); ! Exact match found for rate rule [Ca_Cds-HH;CsJ-CsCsH] ! Multiplied by reaction path degeneracy 2 C3H7(19)+C3H4(356)=C6H11(508) 6.360e+03 2.410 6.000

1353.

⇔

1,4_Linear_birad_scission

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+13.0	+13.0	+13.0	+13.0

Arrhenius(A=(1e+13,'s^-1'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [RJJ] Multiplied by reaction path degeneracy 2""")

H298 (kcal/mol) = -12.10
S298 (cal/mol*K) = 33.87
G298 (kcal/mol) = -22.20

! Template reaction: 1,4_Linear_birad_scission ! Flux pairs: C6H8(509), C#CC(38); C6H8(509), C3H4(356); ! Exact match found for rate rule [RJJ] ! Multiplied by reaction path degeneracy 2 C6H8(509)=C#CC(38)+C3H4(356) 1.000e+13 0.000 0.000

1354.

⇔

1,4_Linear_birad_scission

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+13.0	+13.0	+13.0	+13.0

Arrhenius(A=(1e+13,'s^-1'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [RJJ] Multiplied by reaction path degeneracy 2""")

H298 (kcal/mol) = -40.33
S298 (cal/mol*K) = 24.18
G298 (kcal/mol) = -47.54

! Template reaction: 1,4_Linear_birad_scission ! Flux pairs: C6H8(510), C#CC(38); C6H8(510), C3H4(356); ! Exact match found for rate rule [RJJ] ! Multiplied by reaction path degeneracy 2 C6H8(510)=C#CC(38)+C3H4(356) 1.000e+13 0.000 0.000

1355.

⇔

1,4_Linear_birad_scission

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+13.0	+13.0	+13.0	+13.0

Arrhenius(A=(1e+13,'s^-1'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [RJJ] Multiplied by reaction path degeneracy 2""")

H298 (kcal/mol) = -14.07
S298 (cal/mol*K) = 35.63
G298 (kcal/mol) = -24.69

! Template reaction: 1,4_Linear_birad_scission ! Flux pairs: C6H8(511), C#CC(38); C6H8(511), C3H4(356); ! Exact match found for rate rule [RJJ] ! Multiplied by reaction path degeneracy 2 C6H8(511)=C#CC(38)+C3H4(356) 1.000e+13 0.000 0.000

1356.

⇔

1,4_Linear_birad_scission

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+13.0	+13.0	+13.0	+13.0

Arrhenius(A=(1e+13,'s^-1'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [RJJ] Multiplied by reaction path degeneracy 2""")

H298 (kcal/mol) = -41.95
S298 (cal/mol*K) = 25.63
G298 (kcal/mol) = -49.59

! Template reaction: 1,4_Linear_birad_scission ! Flux pairs: C6H8(512), C#CC(38); C6H8(512), C3H4(356); ! Exact match found for rate rule [RJJ] ! Multiplied by reaction path degeneracy 2 C6H8(512)=C#CC(38)+C3H4(356) 1.000e+13 0.000 0.000

1357.

⇔

Disproportionation

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+7.0	+7.0	+7.0	+7.0

H298 (kcal/mol) = -50.92
S298 (cal/mol*K) = -5.40
G298 (kcal/mol) = -49.32

! Template reaction: Disproportionation ! Flux pairs: C3H4(357), C3H4(356); C3H5(39), C3H5(39); ! Estimated using template [Y_rad;Cmethyl_Rrad] for rate rule [Y_rad;Cmethyl_Cdrad] ! Multiplied by reaction path degeneracy 3 C3H5(39)+C3H4(357)=C3H5(39)+C3H4(356) 1.608e+12 0.246 -0.224

1358.

⇔

Disproportionation

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+3.9	+5.2	+5.7	+5.9

Arrhenius(A=(3.62008e+06,'m^3/(mol*s)'), n=0, Ea=(25.104,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [Y_rad;Cdpri_Csrad]""")

H298 (kcal/mol) = -30.12
S298 (cal/mol*K) = -1.83
G298 (kcal/mol) = -29.58

! Template reaction: Disproportionation ! Flux pairs: C3H4(357), C3H4(356); C3H5(40), C3H5(39); ! Estimated using an average for rate rule [Y_rad;Cdpri_Csrad] C3H5(40)+C3H4(357)=C3H5(39)+C3H4(356) 3.620e+12 0.000 6.000

1359.

⇔

Disproportionation

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+7.0	+7.0	+7.0	+7.0

H298 (kcal/mol) = -73.92
S298 (cal/mol*K) = -8.54
G298 (kcal/mol) = -71.38

! Template reaction: Disproportionation ! Flux pairs: C3H4(42), C3H4(356); C3H5(39), C3H5(39); ! Estimated using template [Y_rad;Cmethyl_Rrad] for rate rule [Y_rad;Cmethyl_Cdrad] ! Multiplied by reaction path degeneracy 3 C3H4(42)+C3H5(39)=C3H5(39)+C3H4(356) 1.608e+12 0.246 -0.224

1360.

⇔

Disproportionation

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+3.9	+5.2	+5.7	+5.9

Arrhenius(A=(3.62008e+06,'m^3/(mol*s)'), n=0, Ea=(25.104,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [Y_rad;Cdpri_Csrad]""")

H298 (kcal/mol) = -53.12
S298 (cal/mol*K) = -4.98
G298 (kcal/mol) = -51.64

! Template reaction: Disproportionation ! Flux pairs: C3H4(42), C3H4(356); C3H5(40), C3H5(39); ! Estimated using an average for rate rule [Y_rad;Cdpri_Csrad] C3H4(42)+C3H5(40)=C3H5(39)+C3H4(356) 3.620e+12 0.000 6.000

1362.

⇔

R_Addition_MultipleBond

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+3.8	+5.0	+5.6	+5.9

Arrhenius(A=(16380,'cm^3/(mol*s)'), n=2.41, Ea=(8.9956,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [Cds-HH_Ca;CdsJ-Cs] Multiplied by reaction path degeneracy 2""")

H298 (kcal/mol) = -34.41
S298 (cal/mol*K) = -33.36
G298 (kcal/mol) = -24.47

! Template reaction: R_Addition_MultipleBond ! Flux pairs: C3H5(39), C6H9(513); C3H4(356), C6H9(513); ! Exact match found for rate rule [Cds-HH_Ca;CdsJ-Cs] ! Multiplied by reaction path degeneracy 2 C3H5(39)+C3H4(356)=C6H9(513) 1.638e+04 2.410 2.150

1363.

⇔

R_Addition_MultipleBond

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+3.3	+4.9	+5.6	+6.0

Arrhenius(A=(28400,'cm^3/(mol*s)'), n=2.41, Ea=(15.5645,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [Ca_Cds-HH;CdsJ-Cs] Multiplied by reaction path degeneracy 2""")

H298 (kcal/mol) = -62.29
S298 (cal/mol*K) = -43.36
G298 (kcal/mol) = -49.37

! Template reaction: R_Addition_MultipleBond ! Flux pairs: C3H5(39), C6H9(514); C3H4(356), C6H9(514); ! Exact match found for rate rule [Ca_Cds-HH;CdsJ-Cs] ! Multiplied by reaction path degeneracy 2 C3H5(39)+C3H4(356)=C6H9(514) 2.840e+04 2.410 3.720

1364.

⇔

Disproportionation

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+6.8	+6.6	+6.4	+6.3

Arrhenius(A=(4.56e+14,'cm^3/(mol*s)','*|/',1.5), n=-0.7, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""Estimated using template [Cd_pri_rad;Cmethyl_Rrad] for rate rule [Cd_pri_rad;Cmethyl_Cdrad] Multiplied by reaction path degeneracy 3""")

H298 (kcal/mol) = -67.32
S298 (cal/mol*K) = -11.09
G298 (kcal/mol) = -64.02

! Template reaction: Disproportionation ! Flux pairs: C3H4(41), C3H4(356); C3H5(39), C3H5(40); ! Estimated using template [Cd_pri_rad;Cmethyl_Rrad] for rate rule [Cd_pri_rad;Cmethyl_Cdrad] ! Multiplied by reaction path degeneracy 3 C3H4(41)+C3H5(39)=C3H5(40)+C3H4(356) 4.560e+14 -0.700 0.000

1365.

⇔

Disproportionation

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+3.8	+5.1	+5.5	+5.7

Arrhenius(A=(2.41e+12,'cm^3/(mol*s)','*|/',3), n=0, Ea=(25.104,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""Exact match found for rate rule [Cd_pri_rad;Cdpri_Csrad]""")

H298 (kcal/mol) = -46.52
S298 (cal/mol*K) = -7.52
G298 (kcal/mol) = -44.28

! Template reaction: Disproportionation ! Flux pairs: C3H4(41), C3H4(356); C3H5(40), C3H5(40); ! Exact match found for rate rule [Cd_pri_rad;Cdpri_Csrad] C3H5(40)+C3H4(41)=C3H5(40)+C3H4(356) 2.410e+12 0.000 6.000

1366.

⇔

Disproportionation

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+6.5	+6.7	+6.8	+6.8

H298 (kcal/mol) = -66.77
S298 (cal/mol*K) = -10.38
G298 (kcal/mol) = -63.68

! Template reaction: Disproportionation ! Flux pairs: C3H3(309), C3H4(356); C3H6(21), C3H5(40); ! Estimated using an average for rate rule [Cd_pri_rad;XH_s_Rrad] ! Multiplied by reaction path degeneracy 4 C3H6(21)+C3H3(309)=C3H5(40)+C3H4(356) 2.584e+13 -0.140 1.200

1367.

⇔

Disproportionation

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+6.8	+6.6	+6.4	+6.3

H298 (kcal/mol) = -64.12
S298 (cal/mol*K) = -12.85
G298 (kcal/mol) = -60.29

! Template reaction: Disproportionation ! Flux pairs: C3H3(309), C3H4(356); C3H6(20), C3H5(40); ! Exact match found for rate rule [Cd_pri_rad;Cmethyl_Csrad] ! Multiplied by reaction path degeneracy 3 C3H6(20)+C3H3(309)=C3H5(40)+C3H4(356) 4.560e+14 -0.700 0.000

1369.

⇔

R_Addition_MultipleBond

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	-0.3	+3.0	+4.3	+5.1

Arrhenius(A=(3960,'cm^3/(mol*s)'), n=2.65, Ea=(11.6,'kcal/mol'), T0=(1,'K'), comment="""Matched reaction 42 C3H4-3 + allyl <=> C6H9-5 in R_Addition_MultipleBond/training""")

H298 (kcal/mol) = -10.39
S298 (cal/mol*K) = -27.95
G298 (kcal/mol) = -2.06

! Template reaction: R_Addition_MultipleBond ! Flux pairs: C3H5(40), C6H9(515); C3H4(356), C6H9(515); ! Matched reaction 42 C3H4-3 + allyl <=> C6H9-5 in R_Addition_MultipleBond/training C3H5(40)+C3H4(356)=C6H9(515) 3.960e+03 2.650 11.600

1370.

⇔

R_Addition_MultipleBond

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	-0.4	+3.0	+4.4	+5.2

Arrhenius(A=(42,'cm^3/(mol*s)'), n=3.27, Ea=(11,'kcal/mol'), T0=(1,'K'), comment="""Matched reaction 30 C3H4 + allyl <=> C6H9 in R_Addition_MultipleBond/training""")

H298 (kcal/mol) = -34.41
S298 (cal/mol*K) = -33.36
G298 (kcal/mol) = -24.47

! Template reaction: R_Addition_MultipleBond ! Flux pairs: C3H5(40), C6H9(516); C3H4(356), C6H9(516); ! Matched reaction 30 C3H4 + allyl <=> C6H9 in R_Addition_MultipleBond/training C3H5(40)+C3H4(356)=C6H9(516) 4.200e+01 3.270 11.000

1371.

⇔

1,4_Linear_birad_scission

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+13.0	+13.0	+13.0	+13.0

Arrhenius(A=(1e+13,'s^-1'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [RJJ] Multiplied by reaction path degeneracy 2""")

H298 (kcal/mol) = -30.48
S298 (cal/mol*K) = 23.14
G298 (kcal/mol) = -37.38

! Template reaction: 1,4_Linear_birad_scission ! Flux pairs: C6H9(517), C3H5(40); C6H9(517), C3H4(356); ! Exact match found for rate rule [RJJ] ! Multiplied by reaction path degeneracy 2 C6H9(517)=C3H5(40)+C3H4(356) 1.000e+13 0.000 0.000

1372.

⇔

1,4_Linear_birad_scission

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+13.0	+13.0	+13.0	+13.0

Arrhenius(A=(1e+13,'s^-1'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [RJJ] Multiplied by reaction path degeneracy 2""")

H298 (kcal/mol) = -54.80
S298 (cal/mol*K) = 17.72
G298 (kcal/mol) = -60.08

! Template reaction: 1,4_Linear_birad_scission ! Flux pairs: C6H9(518), C3H5(40); C6H9(518), C3H4(356); ! Exact match found for rate rule [RJJ] ! Multiplied by reaction path degeneracy 2 C6H9(518)=C3H5(40)+C3H4(356) 1.000e+13 0.000 0.000

1373.

⇔

1,4_Linear_birad_scission

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+13.3	+13.3	+13.3	+13.3

Arrhenius(A=(2e+13,'s^-1'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [RJJ] Multiplied by reaction path degeneracy 4""")

H298 (kcal/mol) = -32.14
S298 (cal/mol*K) = 26.94
G298 (kcal/mol) = -40.17

! Template reaction: 1,4_Linear_birad_scission ! Flux pairs: C6H9(519), C3H5(40); C6H9(519), C3H4(356); ! Exact match found for rate rule [RJJ] ! Multiplied by reaction path degeneracy 4 C6H9(519)=C3H5(40)+C3H4(356) 2.000e+13 0.000 0.000

1374.

⇔

1,4_Linear_birad_scission

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+13.3	+13.3	+13.3	+13.3

Arrhenius(A=(2e+13,'s^-1'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [RJJ] Multiplied by reaction path degeneracy 4""")

H298 (kcal/mol) = -55.21
S298 (cal/mol*K) = 21.51
G298 (kcal/mol) = -61.62

! Template reaction: 1,4_Linear_birad_scission ! Flux pairs: C6H9(520), C3H5(40); C6H9(520), C3H4(356); ! Exact match found for rate rule [RJJ] ! Multiplied by reaction path degeneracy 4 C6H9(520)=C3H5(40)+C3H4(356) 2.000e+13 0.000 0.000

1377.

⇔

1,4_Linear_birad_scission

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+8.4	+10.7	+11.5	+11.9

Arrhenius(A=(1e+13,'s^-1'), n=0, Ea=(43.7177,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [RJJ] Multiplied by reaction path degeneracy 2 Ea raised from 0.0 to 43.7 kJ/mol to match endothermicity of reaction.""")

H298 (kcal/mol) = 11.37
S298 (cal/mol*K) = 39.34
G298 (kcal/mol) = -0.36

! Template reaction: 1,4_Linear_birad_scission ! Flux pairs: C6H8(521), C3H4(356); C6H8(521), C3H4(356); ! Exact match found for rate rule [RJJ] ! Multiplied by reaction path degeneracy 2 ! Ea raised from 0.0 to 43.7 kJ/mol to match endothermicity of reaction. C6H8(521)=C3H4(356)+C3H4(356) 1.000e+13 0.000 10.449

1378.

⇔

1,4_Linear_birad_scission

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+13.0	+13.0	+13.0	+13.0

Arrhenius(A=(1e+13,'s^-1'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [RJJ] Multiplied by reaction path degeneracy 2""")

H298 (kcal/mol) = -16.51
S298 (cal/mol*K) = 27.96
G298 (kcal/mol) = -24.85

! Template reaction: 1,4_Linear_birad_scission ! Flux pairs: C6H8(522), C3H4(356); C6H8(522), C3H4(356); ! Exact match found for rate rule [RJJ] ! Multiplied by reaction path degeneracy 2 C6H8(522)=C3H4(356)+C3H4(356) 1.000e+13 0.000 0.000

1379.

⇔

1,4_Linear_birad_scission

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+13.0	+13.0	+13.0	+13.0

Arrhenius(A=(1e+13,'s^-1'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [RJJ] Multiplied by reaction path degeneracy 2""")

H298 (kcal/mol) = -40.53
S298 (cal/mol*K) = 23.93
G298 (kcal/mol) = -47.66

! Template reaction: 1,4_Linear_birad_scission ! Flux pairs: C6H8(523), C3H4(356); C6H8(523), C3H4(356); ! Exact match found for rate rule [RJJ] ! Multiplied by reaction path degeneracy 2 C6H8(523)=C3H4(356)+C3H4(356) 1.000e+13 0.000 0.000

1380.

⇔

Intra_R_Add_Endocyclic

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	-12.4	-0.2	+3.9	+6.1

Arrhenius(A=(1.05e+08,'s^-1'), n=1.192, Ea=(225.936,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1600,'K'), comment="""Exact match found for rate rule [R3_T;triplebond_intra_H;radadd_intra_cs2H]""")

H298 (kcal/mol) = 41.38
S298 (cal/mol*K) = 1.70
G298 (kcal/mol) = 40.87

! Template reaction: Intra_R_Add_Endocyclic ! Flux pairs: C3H3(309), C3H3(524); ! Exact match found for rate rule [R3_T;triplebond_intra_H;radadd_intra_cs2H] C3H3(309)=C3H3(524) 1.050e+08 1.192 54.000

1381.

⇔

intra_H_migration

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	-5.2	+4.1	+7.2	+8.8

Arrhenius(A=(7.69733e+09,'s^-1'), n=1.0347, Ea=(170.912,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [R3H_MS;Y_rad_out;Cs_H_out_2H] for rate rule [R3H_TS;Ct_rad_out;Cs_H_out_2H] Multiplied by reaction path degeneracy 3""")

H298 (kcal/mol) = -43.30
S298 (cal/mol*K) = -1.81
G298 (kcal/mol) = -42.76

! Template reaction: intra_H_migration ! Flux pairs: C3H3(310), C3H3(309); ! Estimated using template [R3H_MS;Y_rad_out;Cs_H_out_2H] for rate rule [R3H_TS;Ct_rad_out;Cs_H_out_2H] ! Multiplied by reaction path degeneracy 3 C3H3(310)=C3H3(309) 7.697e+09 1.035 40.849

1382.

⇔

R_Recombination

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+8.3	+8.3	+8.3	+8.3

Arrhenius(A=(1.81e+14,'cm^3/(mol*s)','*|/',3), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""Exact match found for rate rule [H_rad;Ct_rad/Ct]""")

H298 (kcal/mol) = -103.74
S298 (cal/mol*K) = -27.69
G298 (kcal/mol) = -95.49

! Template reaction: R_Recombination ! Flux pairs: H(6), C3H3(309); C3H2(525), C3H3(309); ! Exact match found for rate rule [H_rad;Ct_rad/Ct] C3H2(525)+H(6)=C3H3(309) 1.810e+14 0.000 0.000

1383.

⇔

R_Recombination

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+7.3	+7.3	+7.3	+7.3

Arrhenius(A=(2e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""Exact match found for rate rule [Cd_allenic;H_rad] Multiplied by reaction path degeneracy 2""")

H298 (kcal/mol) = -91.04
S298 (cal/mol*K) = -30.27
G298 (kcal/mol) = -82.02

! Template reaction: R_Recombination ! Flux pairs: C3H2(526), C3H3(309); H(6), C3H3(309); ! Exact match found for rate rule [Cd_allenic;H_rad] ! Multiplied by reaction path degeneracy 2 C3H2(526)+H(6)=C3H3(309) 2.000e+13 0.000 0.000

1384.

⇔

Disproportionation

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+5.9	+6.2	+6.5	+6.7

H298 (kcal/mol) = -60.66
S298 (cal/mol*K) = -11.21
G298 (kcal/mol) = -57.32

! Template reaction: Disproportionation ! Flux pairs: C2H5(5), ethane(1); C3H4(41), C3H3(309); ! Estimated using template [Cs_rad;CH_d_Rrad] for rate rule [C_rad/H2/Cs;Cd_Cdrad] ! Multiplied by reaction path degeneracy 2 C3H4(41)+C2H5(5)=C3H3(309)+ethane(1) 2.277e+06 1.870 -1.110

1385.

⇔

Disproportionation

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+5.9	+6.2	+6.5	+6.7

H298 (kcal/mol) = -65.06
S298 (cal/mol*K) = -9.08
G298 (kcal/mol) = -62.36

! Template reaction: Disproportionation ! Flux pairs: C2H5(5), ethane(1); C3H4(357), C3H3(309); ! Estimated using template [Cs_rad;CH_d_Rrad] for rate rule [C_rad/H2/Cs;Cd_Cdrad] ! Multiplied by reaction path degeneracy 2 C2H5(5)+C3H4(357)=C3H3(309)+ethane(1) 2.277e+06 1.870 -1.110

1386.

⇔

Disproportionation

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+6.9	+6.8	+6.7	+6.7

Arrhenius(A=(6.9e+13,'cm^3/(mol*s)','*|/',1.1), n=-0.35, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""Estimated using template [C_rad/H2/Cs;Cmethyl_Rrad] for rate rule [C_rad/H2/Cs;Cmethyl_Cdrad] Multiplied by reaction path degeneracy 3""")

H298 (kcal/mol) = -88.06
S298 (cal/mol*K) = -12.23
G298 (kcal/mol) = -84.42

! Template reaction: Disproportionation ! Flux pairs: C2H5(5), ethane(1); C3H4(42), C3H3(309); ! Estimated using template [C_rad/H2/Cs;Cmethyl_Rrad] for rate rule [C_rad/H2/Cs;Cmethyl_Cdrad] ! Multiplied by reaction path degeneracy 3 C3H4(42)+C2H5(5)=C3H3(309)+ethane(1) 6.900e+13 -0.350 0.000

1387.

⇔

Disproportionation

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+7.0	+7.2	+7.4	+7.6

H298 (kcal/mol) = -70.33
S298 (cal/mol*K) = -6.68
G298 (kcal/mol) = -68.34

! Template reaction: Disproportionation ! Flux pairs: CH2(7), CH3(4); C3H4(41), C3H3(309); ! Estimated using template [Y_1centerbirad;CH_d_Rrad] for rate rule [CH2_triplet;Cd_Cdrad] ! Multiplied by reaction path degeneracy 2 C3H4(41)+CH2(7)=CH3(4)+C3H3(309) 3.400e+08 1.500 -0.890

1388.

⇔

Disproportionation

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+7.0	+7.2	+7.4	+7.6

H298 (kcal/mol) = -74.73
S298 (cal/mol*K) = -4.56
G298 (kcal/mol) = -73.38

! Template reaction: Disproportionation ! Flux pairs: CH2(7), CH3(4); C3H4(357), C3H3(309); ! Estimated using template [Y_1centerbirad;CH_d_Rrad] for rate rule [CH2_triplet;Cd_Cdrad] ! Multiplied by reaction path degeneracy 2 CH2(7)+C3H4(357)=CH3(4)+C3H3(309) 3.400e+08 1.500 -0.890

1389.

⇔

H_Abstraction

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+2.0	+4.4	+5.5	+6.3

Arrhenius(A=(8.58155e-07,'m^3/(mol*s)'), n=3.92833, Ea=(24.7216,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [C/H3/Ct;Y_rad_birad_trirad_quadrad] for rate rule [C/H3/Ct;CH2_triplet] Multiplied by reaction path degeneracy 3""")

H298 (kcal/mol) = -21.37
S298 (cal/mol*K) = 0.03
G298 (kcal/mol) = -21.38

! Template reaction: H_Abstraction ! Flux pairs: CH2(7), CH3(4); C#CC(38), C3H3(309); ! Estimated using template [C/H3/Ct;Y_rad_birad_trirad_quadrad] for rate rule [C/H3/Ct;CH2_triplet] ! Multiplied by reaction path degeneracy 3 C#CC(38)+CH2(7)=CH3(4)+C3H3(309) 8.582e-01 3.928 5.909

1390.

⇔

H_Abstraction

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	-5.1	+0.0	+1.7	+2.6

Arrhenius(A=(1.36e+11,'cm^3/(mol*s)','*|/',5), n=0, Ea=(98.1148,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""Estimated using template [Ct_H;Cs_rad] for rate rule [Ct/H/NonDeC;C_methyl]""")

H298 (kcal/mol) = -1.07
S298 (cal/mol*K) = -1.63
G298 (kcal/mol) = -0.59

! Template reaction: H_Abstraction ! Flux pairs: CH3(4), C(3); C3H3(309), C3H2(525); ! Estimated using template [Ct_H;Cs_rad] for rate rule [Ct/H/NonDeC;C_methyl] CH3(4)+C3H3(309)=C3H2(525)+C(3) 1.360e+11 0.000 23.450

1391.

⇔

R_Addition_MultipleBond

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+2.5	+4.8	+5.7	+6.3

Arrhenius(A=(0.121338,'m^3/(mol*s)'), n=2.41, Ea=(29.8215,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [Ct_Ct;CsJ-HHH]""")

H298 (kcal/mol) = -31.68
S298 (cal/mol*K) = -32.40
G298 (kcal/mol) = -22.02

! Template reaction: R_Addition_MultipleBond ! Flux pairs: CH3(4), C4H6(527); C3H3(309), C4H6(527); ! Estimated using an average for rate rule [Ct_Ct;CsJ-HHH] CH3(4)+C3H3(309)=C4H6(527) 1.213e+05 2.410 7.128

1392.

⇔

R_Addition_MultipleBond

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+2.5	+4.8	+5.7	+6.3

Arrhenius(A=(0.121338,'m^3/(mol*s)'), n=2.41, Ea=(29.8215,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [Ct_Ct;CsJ-HHH]""")

H298 (kcal/mol) = -26.70
S298 (cal/mol*K) = -33.49
G298 (kcal/mol) = -16.71

! Template reaction: R_Addition_MultipleBond ! Flux pairs: CH3(4), C4H6(141); C3H3(309), C4H6(141); ! Estimated using an average for rate rule [Ct_Ct;CsJ-HHH] CH3(4)+C3H3(309)=C4H6(141) 1.213e+05 2.410 7.128

1393.

⇔

R_Recombination

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+7.4	+7.3	+7.3	+7.2

Arrhenius(A=(5.86293e+07,'m^3/(mol*s)'), n=-0.16, Ea=(-0.27196,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [C_methyl;C_pri_rad] for rate rule [C_methyl;C_rad/H2/Ct]""")

H298 (kcal/mol) = -76.92
S298 (cal/mol*K) = -36.37
G298 (kcal/mol) = -66.08

! Template reaction: R_Recombination ! Flux pairs: CH3(4), C#CCC(528); C3H3(309), C#CCC(528); ! Estimated using template [C_methyl;C_pri_rad] for rate rule [C_methyl;C_rad/H2/Ct] CH3(4)+C3H3(309)=C#CCC(528) 5.863e+13 -0.160 -0.065

1394.

⇔

Disproportionation

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+8.0	+8.0	+8.0	+8.0

Arrhenius(A=(9.03e+13,'cm^3/(mol*s)','*|/',2), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""Estimated using template [CH2_triplet;Cmethyl_Rrad] for rate rule [CH2_triplet;Cmethyl_Cdrad] Multiplied by reaction path degeneracy 3""")

H298 (kcal/mol) = -97.73
S298 (cal/mol*K) = -7.70
G298 (kcal/mol) = -95.44

! Template reaction: Disproportionation ! Flux pairs: CH2(7), CH3(4); C3H4(42), C3H3(309); ! Estimated using template [CH2_triplet;Cmethyl_Rrad] for rate rule [CH2_triplet;Cmethyl_Cdrad] ! Multiplied by reaction path degeneracy 3 C3H4(42)+CH2(7)=CH3(4)+C3H3(309) 9.030e+13 0.000 0.000

1395.

⇔

H_Abstraction

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+1.7	+4.7	+6.0	+6.8

Arrhenius(A=(1.81477e-07,'m^3/(mol*s)'), n=4.34333, Ea=(31.1736,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [Cd_Cdd/H2;Y_rad_birad_trirad_quadrad] for rate rule [Cd_Cdd/H2;CH2_triplet] Multiplied by reaction path degeneracy 4""")

H298 (kcal/mol) = -23.81
S298 (cal/mol*K) = 0.84
G298 (kcal/mol) = -24.06

! Template reaction: H_Abstraction ! Flux pairs: CH2(7), CH3(4); C3H4(356), C3H3(309); ! Estimated using template [Cd_Cdd/H2;Y_rad_birad_trirad_quadrad] for rate rule [Cd_Cdd/H2;CH2_triplet] ! Multiplied by reaction path degeneracy 4 CH2(7)+C3H4(356)=CH3(4)+C3H3(309) 1.815e-01 4.343 7.451

1396.

⇔

H_Abstraction

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+2.2	+4.7	+5.9	+6.6

Arrhenius(A=(0.0774,'cm^3/(mol*s)'), n=4.34, Ea=(23.4304,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [Cd_Cdd/H2;C_methyl] Multiplied by reaction path degeneracy 2""")

H298 (kcal/mol) = -13.77
S298 (cal/mol*K) = 0.95
G298 (kcal/mol) = -14.05

! Template reaction: H_Abstraction ! Flux pairs: CH3(4), C(3); C3H3(309), C3H2(526); ! Exact match found for rate rule [Cd_Cdd/H2;C_methyl] ! Multiplied by reaction path degeneracy 2 CH3(4)+C3H3(309)=C3H2(526)+C(3) 7.740e-02 4.340 5.600

1397.

⇔

R_Addition_MultipleBond

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+1.0	+3.5	+4.5	+5.1

Arrhenius(A=(0.0105855,'m^3/(mol*s)'), n=2.41, Ea=(33.7021,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [Cds_Cdd;CsJ-HHH]""")

H298 (kcal/mol) = -0.59
S298 (cal/mol*K) = -29.14
G298 (kcal/mol) = 8.10

! Template reaction: R_Addition_MultipleBond ! Flux pairs: CH3(4), C4H6(529); C3H3(309), C4H6(529); ! Estimated using an average for rate rule [Cds_Cdd;CsJ-HHH] CH3(4)+C3H3(309)=C4H6(529) 1.059e+04 2.410 8.055

1398.

⇔

R_Recombination

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+6.7	+6.7	+6.7	+6.7

Arrhenius(A=(5e+12,'cm^3/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""Exact match found for rate rule [C_methyl;Cd_allenic]""")

H298 (kcal/mol) = -77.62
S298 (cal/mol*K) = -36.14
G298 (kcal/mol) = -66.85

! Template reaction: R_Recombination ! Flux pairs: CH3(4), C4H6(140); C3H3(309), C4H6(140); ! Exact match found for rate rule [C_methyl;Cd_allenic] CH3(4)+C3H3(309)=C4H6(140) 5.000e+12 0.000 0.000

1399.

⇔

Disproportionation

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+5.8	+6.1	+6.3	+6.4

H298 (kcal/mol) = -60.66
S298 (cal/mol*K) = -8.46
G298 (kcal/mol) = -58.14

! Template reaction: Disproportionation ! Flux pairs: C2H4(9), C2H5(5); C3H4(41), C3H3(309); ! Estimated using average of templates [Y_rad_birad_trirad_quadrad;Cd_Cdrad] + [Y_rad;CH_d_Rrad] for rate rule [Y_rad;Cd_Cdrad] ! Multiplied by reaction path degeneracy 4 C3H4(41)+C2H4(9)=C2H5(5)+C3H3(309) 2.589e+11 0.321 1.090

1400.

⇔

Disproportionation

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+5.8	+6.1	+6.3	+6.4

H298 (kcal/mol) = -65.06
S298 (cal/mol*K) = -6.33
G298 (kcal/mol) = -63.18

! Template reaction: Disproportionation ! Flux pairs: C2H4(9), C2H5(5); C3H4(357), C3H3(309); ! Estimated using average of templates [Y_rad_birad_trirad_quadrad;Cd_Cdrad] + [Y_rad;CH_d_Rrad] for rate rule [Y_rad;Cd_Cdrad] ! Multiplied by reaction path degeneracy 4 C2H4(9)+C3H4(357)=C2H5(5)+C3H3(309) 2.589e+11 0.321 1.090

1401.

⇔

H_Abstraction

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+6.6	+6.6	+6.6	+6.6

H298 (kcal/mol) = -2.64
S298 (cal/mol*K) = 4.52
G298 (kcal/mol) = -3.99

! Template reaction: H_Abstraction ! Flux pairs: ethane(1), C2H5(5); C3H2(525), C3H3(309); ! Estimated using template [C/H3/Cs;Ct_rad] for rate rule [C/H3/Cs\H3;Ct_rad/Ct] ! Multiplied by reaction path degeneracy 6 C3H2(525)+ethane(1)=C2H5(5)+C3H3(309) 3.612e+12 0.000 0.000

1402.

⇔

R_Addition_MultipleBond

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+1.7	+3.9	+4.8	+5.3

Arrhenius(A=(0.0123295,'m^3/(mol*s)'), n=2.41, Ea=(27.4389,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [Ct_Ct;CsJ-CsHH]""")

H298 (kcal/mol) = -30.14
S298 (cal/mol*K) = -36.10
G298 (kcal/mol) = -19.38

! Template reaction: R_Addition_MultipleBond ! Flux pairs: C2H5(5), C5H8(530); C3H3(309), C5H8(530); ! Estimated using an average for rate rule [Ct_Ct;CsJ-CsHH] C2H5(5)+C3H3(309)=C5H8(530) 1.233e+04 2.410 6.558

1403.

⇔

R_Addition_MultipleBond

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+1.7	+3.9	+4.8	+5.3

Arrhenius(A=(0.0123295,'m^3/(mol*s)'), n=2.41, Ea=(27.4389,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [Ct_Ct;CsJ-CsHH]""")

H298 (kcal/mol) = -25.16
S298 (cal/mol*K) = -37.19
G298 (kcal/mol) = -14.08

! Template reaction: R_Addition_MultipleBond ! Flux pairs: C2H5(5), C5H8(531); C3H3(309), C5H8(531); ! Estimated using an average for rate rule [Ct_Ct;CsJ-CsHH] C2H5(5)+C3H3(309)=C5H8(531) 1.233e+04 2.410 6.558

1404.

⇔

R_Recombination

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+7.2	+7.2	+7.2	+7.2

Arrhenius(A=(1.53542e+07,'m^3/(mol*s)'), n=0, Ea=(-0.27196,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [C_rad/H2/Cs;C_pri_rad] for rate rule [C_rad/H2/Cs;C_rad/H2/Ct]""")

H298 (kcal/mol) = -75.55
S298 (cal/mol*K) = -40.45
G298 (kcal/mol) = -63.50

! Template reaction: R_Recombination ! Flux pairs: C2H5(5), C5H8(532); C3H3(309), C5H8(532); ! Estimated using template [C_rad/H2/Cs;C_pri_rad] for rate rule [C_rad/H2/Cs;C_rad/H2/Ct] C2H5(5)+C3H3(309)=C5H8(532) 1.535e+13 0.000 -0.065

1405.

⇔

Disproportionation

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+7.3	+7.3	+7.3	+7.3

H298 (kcal/mol) = -88.06
S298 (cal/mol*K) = -9.47
G298 (kcal/mol) = -85.24

! Template reaction: Disproportionation ! Flux pairs: C2H4(9), C2H5(5); C3H4(42), C3H3(309); ! Estimated using template [Y_rad;Cmethyl_Rrad] for rate rule [Y_rad;Cmethyl_Cdrad] ! Multiplied by reaction path degeneracy 6 C3H4(42)+C2H4(9)=C2H5(5)+C3H3(309) 3.216e+12 0.246 -0.224

1406.

⇔

H_Abstraction

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+1.2	+3.8	+5.0	+5.7

Arrhenius(A=(0.0109,'cm^3/(mol*s)'), n=4.34, Ea=(24.6856,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Estimated using template [Cd_Cdd/H2;C_rad/H2/Cs] for rate rule [Cd_Cdd/H2;C_rad/H2/Cs\H3] Multiplied by reaction path degeneracy 2""")

H298 (kcal/mol) = -10.06
S298 (cal/mol*K) = -1.94
G298 (kcal/mol) = -9.48

! Template reaction: H_Abstraction ! Flux pairs: C2H5(5), ethane(1); C3H3(309), C3H2(526); ! Estimated using template [Cd_Cdd/H2;C_rad/H2/Cs] for rate rule [Cd_Cdd/H2;C_rad/H2/Cs\H3] ! Multiplied by reaction path degeneracy 2 C2H5(5)+C3H3(309)=C3H2(526)+ethane(1) 1.090e-02 4.340 5.900

1407.

⇔

R_Addition_MultipleBond

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+0.3	+2.6	+3.6	+4.2

Arrhenius(A=(0.00107458,'m^3/(mol*s)'), n=2.41, Ea=(31.3172,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [Cds_Cdd;CsJ-CsHH]""")

H298 (kcal/mol) = 0.78
S298 (cal/mol*K) = -33.22
G298 (kcal/mol) = 10.68

! Template reaction: R_Addition_MultipleBond ! Flux pairs: C2H5(5), C5H8(533); C3H3(309), C5H8(533); ! Estimated using an average for rate rule [Cds_Cdd;CsJ-CsHH] C2H5(5)+C3H3(309)=C5H8(533) 1.075e+03 2.410 7.485

1408.

⇔

R_Recombination

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+7.1	+7.1	+7.1	+7.1

Arrhenius(A=(5.42583e+06,'m^3/(mol*s)'), n=0.097125, Ea=(-0.585237,'kJ/mol'), T0=(1,'K'), comment="""Estimated using average of templates [Cs_rad;Cd_allenic] + [C_rad/H2/Cs;Y_rad] for rate rule [C_rad/H2/Cs;Cd_allenic]""")

H298 (kcal/mol) = -76.08
S298 (cal/mol*K) = -39.84
G298 (kcal/mol) = -64.21

! Template reaction: R_Recombination ! Flux pairs: C2H5(5), C5H8(534); C3H3(309), C5H8(534); ! Estimated using average of templates [Cs_rad;Cd_allenic] + [C_rad/H2/Cs;Y_rad] for rate rule [C_rad/H2/Cs;Cd_allenic] C2H5(5)+C3H3(309)=C5H8(534) 5.426e+12 0.097 -0.140

1409.

⇔

Disproportionation

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+5.9	+6.2	+6.5	+6.7

Arrhenius(A=(2.27684,'m^3/(mol*s)'), n=1.87, Ea=(-4.64424,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [C_methyl;CH_d_Rrad] for rate rule [C_methyl;Cd_Cdrad] Multiplied by reaction path degeneracy 2""")

H298 (kcal/mol) = -64.37
S298 (cal/mol*K) = -8.31
G298 (kcal/mol) = -61.90

! Template reaction: Disproportionation ! Flux pairs: CH3(4), C(3); C3H4(41), C3H3(309); ! Estimated using template [C_methyl;CH_d_Rrad] for rate rule [C_methyl;Cd_Cdrad] ! Multiplied by reaction path degeneracy 2 C3H4(41)+CH3(4)=C(3)+C3H3(309) 2.277e+06 1.870 -1.110

1410.

⇔

Disproportionation

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+5.9	+6.2	+6.5	+6.7

H298 (kcal/mol) = -68.77
S298 (cal/mol*K) = -6.19
G298 (kcal/mol) = -66.93

! Template reaction: Disproportionation ! Flux pairs: CH3(4), C(3); C3H4(357), C3H3(309); ! Estimated using template [C_methyl;CH_d_Rrad] for rate rule [C_methyl;Cd_Cdrad] ! Multiplied by reaction path degeneracy 2 CH3(4)+C3H4(357)=C(3)+C3H3(309) 2.277e+06 1.870 -1.110

1411.

⇔

Disproportionation

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+6.7	+6.7	+6.8	+6.9

Arrhenius(A=(68777.9,'m^3/(mol*s)'), n=0.595, Ea=(-2.32212,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [C_methyl;Cmethyl_Rrad] for rate rule [C_methyl;Cmethyl_Cdrad] Multiplied by reaction path degeneracy 3""")

H298 (kcal/mol) = -91.77
S298 (cal/mol*K) = -9.33
G298 (kcal/mol) = -88.99

! Template reaction: Disproportionation ! Flux pairs: CH3(4), C(3); C3H4(42), C3H3(309); ! Estimated using template [C_methyl;Cmethyl_Rrad] for rate rule [C_methyl;Cmethyl_Cdrad] ! Multiplied by reaction path degeneracy 3 C3H4(42)+CH3(4)=C(3)+C3H3(309) 6.878e+10 0.595 -0.555

1412.

⇔

H_Abstraction

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	-7.4	-0.5	+1.8	+3.0

Arrhenius(A=(857.068,'m^3/(mol*s)'), n=1.02125, Ea=(124.919,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [Ct_H;Y_rad] for rate rule [Ct/H/NonDeC;H_rad]""")

H298 (kcal/mol) = -0.47
S298 (cal/mol*K) = 4.08
G298 (kcal/mol) = -1.68

! Template reaction: H_Abstraction ! Flux pairs: H(6), H2(12); C3H3(309), C3H2(525); ! Estimated using template [Ct_H;Y_rad] for rate rule [Ct/H/NonDeC;H_rad] H(6)+C3H3(309)=H2(12)+C3H2(525) 8.571e+08 1.021 29.856

1413.

⇔

R_Addition_MultipleBond

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+6.1	+7.3	+7.8	+8.1

Arrhenius(A=(1136.92,'m^3/(mol*s)'), n=1.64, Ea=(13.6724,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [Ct_Ct;HJ]""")

H298 (kcal/mol) = -40.44
S298 (cal/mol*K) = -21.00
G298 (kcal/mol) = -34.18

! Template reaction: R_Addition_MultipleBond ! Flux pairs: H(6), C3H4(41); C3H3(309), C3H4(41); ! Estimated using an average for rate rule [Ct_Ct;HJ] H(6)+C3H3(309)=C3H4(41) 1.137e+09 1.640 3.268

1414.

⇔

R_Addition_MultipleBond

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+6.1	+7.3	+7.8	+8.1

Arrhenius(A=(1136.92,'m^3/(mol*s)'), n=1.64, Ea=(13.6724,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [Ct_Ct;HJ]""")

H298 (kcal/mol) = -36.04
S298 (cal/mol*K) = -23.13
G298 (kcal/mol) = -29.14

! Template reaction: R_Addition_MultipleBond ! Flux pairs: H(6), C3H4(357); C3H3(309), C3H4(357); ! Estimated using an average for rate rule [Ct_Ct;HJ] H(6)+C3H3(309)=C3H4(357) 1.137e+09 1.640 3.268

1415.

⇔

H_Abstraction

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+4.7	+6.8	+7.8	+8.5

Arrhenius(A=(3.26,'cm^3/(mol*s)'), n=4.34, Ea=(14.644,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [Cd_Cdd/H2;H_rad] Multiplied by reaction path degeneracy 2""")

H298 (kcal/mol) = -13.17
S298 (cal/mol*K) = 6.66
G298 (kcal/mol) = -15.15

! Template reaction: H_Abstraction ! Flux pairs: H(6), H2(12); C3H3(309), C3H2(526); ! Exact match found for rate rule [Cd_Cdd/H2;H_rad] ! Multiplied by reaction path degeneracy 2 H(6)+C3H3(309)=H2(12)+C3H2(526) 3.260e+00 4.340 3.500

1416.

⇔

R_Addition_MultipleBond

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+5.2	+6.3	+6.8	+7.1

Arrhenius(A=(106.739,'m^3/(mol*s)'), n=1.64, Ea=(12.4242,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [Cds_Cdd;HJ]""")

H298 (kcal/mol) = -13.04
S298 (cal/mol*K) = -19.98
G298 (kcal/mol) = -7.08

! Template reaction: R_Addition_MultipleBond ! Flux pairs: H(6), C3H4(42); C3H3(309), C3H4(42); ! Estimated using an average for rate rule [Cds_Cdd;HJ] H(6)+C3H3(309)=C3H4(42) 1.067e+08 1.640 2.969

1417.

⇔

Disproportionation

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+6.4	+6.8	+7.0	+7.2

H298 (kcal/mol) = -70.76
S298 (cal/mol*K) = -10.56
G298 (kcal/mol) = -67.62

! Template reaction: Disproportionation ! Flux pairs: C2H3(13), C3H3(309); C3H4(41), C2H4(8); ! Estimated using template [Y_rad;CH_d_Rrad] for rate rule [Cd_pri_rad;Cd_Cdrad] ! Multiplied by reaction path degeneracy 2 C3H4(41)+C2H3(13)=C2H4(8)+C3H3(309) 6.447e+06 1.902 -1.131

1418.

⇔

Disproportionation

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+6.4	+6.8	+7.0	+7.2

H298 (kcal/mol) = -75.16
S298 (cal/mol*K) = -8.43
G298 (kcal/mol) = -72.65

! Template reaction: Disproportionation ! Flux pairs: C2H3(13), C3H3(309); C3H4(357), C2H4(8); ! Estimated using template [Y_rad;CH_d_Rrad] for rate rule [Cd_pri_rad;Cd_Cdrad] ! Multiplied by reaction path degeneracy 2 C2H3(13)+C3H4(357)=C2H4(8)+C3H3(309) 6.447e+06 1.902 -1.131

1420.

⇔

1,4_Linear_birad_scission

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+13.0	+13.0	+13.0	+13.0

Arrhenius(A=(1e+13,'s^-1'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [RJJ] Multiplied by reaction path degeneracy 2""")

H298 (kcal/mol) = -39.91
S298 (cal/mol*K) = 26.37
G298 (kcal/mol) = -47.77

! Template reaction: 1,4_Linear_birad_scission ! Flux pairs: C5H7(536), C2H4(8); C5H7(536), C3H3(309); ! Exact match found for rate rule [RJJ] ! Multiplied by reaction path degeneracy 2 C5H7(536)=C2H4(8)+C3H3(309) 1.000e+13 0.000 0.000

1421.

⇔

1,4_Linear_birad_scission

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+13.3	+13.3	+13.3	+13.3

Arrhenius(A=(2e+13,'s^-1'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [RJJ] Multiplied by reaction path degeneracy 4""")

H298 (kcal/mol) = -34.93
S298 (cal/mol*K) = 25.28
G298 (kcal/mol) = -42.47

! Template reaction: 1,4_Linear_birad_scission ! Flux pairs: C5H7(537), C2H4(8); C5H7(537), C3H3(309); ! Exact match found for rate rule [RJJ] ! Multiplied by reaction path degeneracy 4 C5H7(537)=C2H4(8)+C3H3(309) 2.000e+13 0.000 0.000

1422.

⇔

Disproportionation

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+6.8	+6.6	+6.4	+6.3

Arrhenius(A=(4.56e+14,'cm^3/(mol*s)','*|/',1.5), n=-0.7, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""Estimated using template [Cd_pri_rad;Cmethyl_Rrad] for rate rule [Cd_pri_rad;Cmethyl_Cdrad] Multiplied by reaction path degeneracy 3""")

H298 (kcal/mol) = -98.16
S298 (cal/mol*K) = -11.58
G298 (kcal/mol) = -94.71

! Template reaction: Disproportionation ! Flux pairs: C2H3(13), C3H3(309); C3H4(42), C2H4(8); ! Estimated using template [Cd_pri_rad;Cmethyl_Rrad] for rate rule [Cd_pri_rad;Cmethyl_Cdrad] ! Multiplied by reaction path degeneracy 3 C3H4(42)+C2H3(13)=C2H4(8)+C3H3(309) 4.560e+14 -0.700 0.000

1423.

⇔

Disproportionation

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+7.1	+6.9	+6.7	+6.6

H298 (kcal/mol) = -55.01
S298 (cal/mol*K) = -10.25
G298 (kcal/mol) = -51.96

! Template reaction: Disproportionation ! Flux pairs: C3H2(526), C3H3(309); C2H5(5), C2H4(8); ! Exact match found for rate rule [Cd_pri_rad;Cmethyl_Csrad] ! Multiplied by reaction path degeneracy 6 C3H2(526)+C2H5(5)=C2H4(8)+C3H3(309) 9.120e+14 -0.700 0.000

1424.

⇔

R_Addition_MultipleBond

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	-3.2	+0.6	+2.1	+3.0

Arrhenius(A=(2.08,'cm^3/(mol*s)'), n=3.05, Ea=(54.8104,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [Cds-HH_Cds-HH;CdsJ=Cdd] Multiplied by reaction path degeneracy 2""")

H298 (kcal/mol) = -11.01
S298 (cal/mol*K) = -29.02
G298 (kcal/mol) = -2.36

! Template reaction: R_Addition_MultipleBond ! Flux pairs: C2H4(8), C5H7(538); C3H3(309), C5H7(538); ! Exact match found for rate rule [Cds-HH_Cds-HH;CdsJ=Cdd] ! Multiplied by reaction path degeneracy 2 C2H4(8)+C3H3(309)=C5H7(538) 2.080e+00 3.050 13.100

1425.

⇔

1,4_Linear_birad_scission

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+13.0	+13.0	+13.0	+13.0

Arrhenius(A=(1e+13,'s^-1'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [RJJ] Multiplied by reaction path degeneracy 2""")

H298 (kcal/mol) = -65.85
S298 (cal/mol*K) = 22.40
G298 (kcal/mol) = -72.53

! Template reaction: 1,4_Linear_birad_scission ! Flux pairs: C5H7(539), C2H4(8); C5H7(539), C3H3(309); ! Exact match found for rate rule [RJJ] ! Multiplied by reaction path degeneracy 2 C5H7(539)=C2H4(8)+C3H3(309) 1.000e+13 0.000 0.000

1426.

⇔

Disproportionation

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+7.6	+7.8	+8.0	+8.2

Arrhenius(A=(1357.65,'m^3/(mol*s)'), n=1.5, Ea=(-3.72376,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [H_rad;CH_d_Rrad] for rate rule [H_rad;Cd_Cdrad] Multiplied by reaction path degeneracy 4""")

H298 (kcal/mol) = -63.77
S298 (cal/mol*K) = -2.60
G298 (kcal/mol) = -62.99

! Template reaction: Disproportionation ! Flux pairs: H(6), H2(12); C3H4(41), C3H3(309); ! Estimated using template [H_rad;CH_d_Rrad] for rate rule [H_rad;Cd_Cdrad] ! Multiplied by reaction path degeneracy 4 C3H4(41)+H(6)=H2(12)+C3H3(309) 1.358e+09 1.500 -0.890

1427.

⇔

Disproportionation

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+7.6	+7.8	+8.0	+8.2

H298 (kcal/mol) = -68.17
S298 (cal/mol*K) = -0.48
G298 (kcal/mol) = -68.03

! Template reaction: Disproportionation ! Flux pairs: H(6), H2(12); C3H4(357), C3H3(309); ! Estimated using template [H_rad;CH_d_Rrad] for rate rule [H_rad;Cd_Cdrad] ! Multiplied by reaction path degeneracy 4 H(6)+C3H4(357)=H2(12)+C3H3(309) 1.358e+09 1.500 -0.890

1428.

⇔

Disproportionation

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+7.8	+7.9	+8.0	+8.0

Arrhenius(A=(2.16599e+06,'m^3/(mol*s)'), n=0.5, Ea=(-1.24125,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [H_rad;Cmethyl_Rrad] for rate rule [H_rad;Cmethyl_Cdrad] Multiplied by reaction path degeneracy 6""")

H298 (kcal/mol) = -91.17
S298 (cal/mol*K) = -3.62
G298 (kcal/mol) = -90.09

! Template reaction: Disproportionation ! Flux pairs: H(6), H2(12); C3H4(42), C3H3(309); ! Estimated using template [H_rad;Cmethyl_Rrad] for rate rule [H_rad;Cmethyl_Cdrad] ! Multiplied by reaction path degeneracy 6 C3H4(42)+H(6)=H2(12)+C3H3(309) 2.166e+12 0.500 -0.297

1429.

⇔

Disproportionation

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+5.5	+5.8	+6.0	+6.1

H298 (kcal/mol) = -58.01
S298 (cal/mol*K) = -10.93
G298 (kcal/mol) = -54.76

! Template reaction: Disproportionation ! Flux pairs: C3H6(20), C3H7(14); C3H4(41), C3H3(309); ! Estimated using average of templates [Y_rad_birad_trirad_quadrad;Cd_Cdrad] + [Y_rad;CH_d_Rrad] for rate rule [Y_rad;Cd_Cdrad] ! Multiplied by reaction path degeneracy 2 C3H4(41)+C3H6(20)=C3H7(14)+C3H3(309) 1.295e+11 0.321 1.090

1430.

⇔

Disproportionation

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+5.5	+5.8	+6.0	+6.1

H298 (kcal/mol) = -62.41
S298 (cal/mol*K) = -8.80
G298 (kcal/mol) = -59.79

! Template reaction: Disproportionation ! Flux pairs: C3H6(20), C3H7(14); C3H4(357), C3H3(309); ! Estimated using average of templates [Y_rad_birad_trirad_quadrad;Cd_Cdrad] + [Y_rad;CH_d_Rrad] for rate rule [Y_rad;Cd_Cdrad] ! Multiplied by reaction path degeneracy 2 C3H6(20)+C3H4(357)=C3H7(14)+C3H3(309) 1.295e+11 0.321 1.090

1431.

⇔

Disproportionation

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+6.2	+6.5	+6.8	+7.0

H298 (kcal/mol) = -60.66
S298 (cal/mol*K) = -8.46
G298 (kcal/mol) = -58.14

! Template reaction: Disproportionation ! Flux pairs: C3H6(21), C3H7(14); C3H4(41), C3H3(309); ! Estimated using template [Cs_rad;CH_d_Rrad] for rate rule [C_rad/H2/Cs;Cd_Cdrad] ! Multiplied by reaction path degeneracy 4 C3H4(41)+C3H6(21)=C3H7(14)+C3H3(309) 4.554e+06 1.870 -1.110

1432.

⇔

Disproportionation

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+6.2	+6.5	+6.8	+7.0

H298 (kcal/mol) = -65.06
S298 (cal/mol*K) = -6.33
G298 (kcal/mol) = -63.18

! Template reaction: Disproportionation ! Flux pairs: C3H6(21), C3H7(14); C3H4(357), C3H3(309); ! Estimated using template [Cs_rad;CH_d_Rrad] for rate rule [C_rad/H2/Cs;Cd_Cdrad] ! Multiplied by reaction path degeneracy 4 C3H6(21)+C3H4(357)=C3H7(14)+C3H3(309) 4.554e+06 1.870 -1.110

1433.

⇔

H_Abstraction

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+1.0	+3.6	+4.7	+5.5

Arrhenius(A=(0.005418,'cm^3/(mol*s)'), n=4.34, Ea=(23.012,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [C/H3/Ct;C_rad/H2/Cs] Multiplied by reaction path degeneracy 6""")

H298 (kcal/mol) = -11.70
S298 (cal/mol*K) = -1.74
G298 (kcal/mol) = -11.18

! Template reaction: H_Abstraction ! Flux pairs: C3H6(21), C3H7(14); C#CC(38), C3H3(309); ! Exact match found for rate rule [C/H3/Ct;C_rad/H2/Cs] ! Multiplied by reaction path degeneracy 6 C#CC(38)+C3H6(21)=C3H7(14)+C3H3(309) 5.418e-03 4.340 5.500

1434.

⇔

H_Abstraction

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+1.9	+4.1	+5.2	+6.0

H298 (kcal/mol) = -2.64
S298 (cal/mol*K) = 4.52
G298 (kcal/mol) = -3.99

! Template reaction: H_Abstraction ! Flux pairs: CCC(10), C3H7(14); C3H2(525), C3H3(309); ! Estimated using template [C/H3/Cs\H2\Cs;Y_rad] for rate rule [C/H3/Cs\H2\Cs;Ct_rad/Ct] ! Multiplied by reaction path degeneracy 6 CCC(10)+C3H2(525)=C3H7(14)+C3H3(309) 1.866e-04 4.870 3.500

1435.

⇔

R_Addition_MultipleBond

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+1.7	+3.9	+4.8	+5.3

Arrhenius(A=(0.0123295,'m^3/(mol*s)'), n=2.41, Ea=(27.4389,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [Ct_Ct;CsJ-CsHH]""")

H298 (kcal/mol) = -30.14
S298 (cal/mol*K) = -36.10
G298 (kcal/mol) = -19.38

! Template reaction: R_Addition_MultipleBond ! Flux pairs: C3H7(14), C6H10(540); C3H3(309), C6H10(540); ! Estimated using an average for rate rule [Ct_Ct;CsJ-CsHH] C3H7(14)+C3H3(309)=C6H10(540) 1.233e+04 2.410 6.558

1436.

⇔

R_Addition_MultipleBond

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+1.7	+3.9	+4.8	+5.3

Arrhenius(A=(0.0123295,'m^3/(mol*s)'), n=2.41, Ea=(27.4389,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [Ct_Ct;CsJ-CsHH]""")

H298 (kcal/mol) = -25.16
S298 (cal/mol*K) = -37.19
G298 (kcal/mol) = -14.08

! Template reaction: R_Addition_MultipleBond ! Flux pairs: C3H7(14), C6H10(541); C3H3(309), C6H10(541); ! Estimated using an average for rate rule [Ct_Ct;CsJ-CsHH] C3H7(14)+C3H3(309)=C6H10(541) 1.233e+04 2.410 6.558

1437.

⇔

R_Recombination

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+7.2	+7.2	+7.2	+7.2

Arrhenius(A=(1.53542e+07,'m^3/(mol*s)'), n=0, Ea=(-0.27196,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [C_rad/H2/Cs;C_pri_rad] for rate rule [C_rad/H2/Cs;C_rad/H2/Ct]""")

H298 (kcal/mol) = -75.55
S298 (cal/mol*K) = -40.45
G298 (kcal/mol) = -63.50

! Template reaction: R_Recombination ! Flux pairs: C3H7(14), C6H10(542); C3H3(309), C6H10(542); ! Estimated using template [C_rad/H2/Cs;C_pri_rad] for rate rule [C_rad/H2/Cs;C_rad/H2/Ct] C3H7(14)+C3H3(309)=C6H10(542) 1.535e+13 0.000 -0.065

1438.

⇔

Disproportionation

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+7.0	+7.0	+7.0	+7.0

H298 (kcal/mol) = -85.41
S298 (cal/mol*K) = -11.94
G298 (kcal/mol) = -81.85

! Template reaction: Disproportionation ! Flux pairs: C3H6(20), C3H7(14); C3H4(42), C3H3(309); ! Estimated using template [Y_rad;Cmethyl_Rrad] for rate rule [Y_rad;Cmethyl_Cdrad] ! Multiplied by reaction path degeneracy 3 C3H4(42)+C3H6(20)=C3H7(14)+C3H3(309) 1.608e+12 0.246 -0.224

1439.

⇔

Disproportionation

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+7.2	+7.1	+7.0	+7.0

Arrhenius(A=(1.38e+14,'cm^3/(mol*s)','*|/',1.1), n=-0.35, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""Estimated using template [C_rad/H2/Cs;Cmethyl_Rrad] for rate rule [C_rad/H2/Cs;Cmethyl_Cdrad] Multiplied by reaction path degeneracy 6""")

H298 (kcal/mol) = -88.06
S298 (cal/mol*K) = -9.47
G298 (kcal/mol) = -85.24

! Template reaction: Disproportionation ! Flux pairs: C3H6(21), C3H7(14); C3H4(42), C3H3(309); ! Estimated using template [C_rad/H2/Cs;Cmethyl_Rrad] for rate rule [C_rad/H2/Cs;Cmethyl_Cdrad] ! Multiplied by reaction path degeneracy 6 C3H4(42)+C3H6(21)=C3H7(14)+C3H3(309) 1.380e+14 -0.350 0.000

1440.

⇔

H_Abstraction

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+1.8	+4.4	+5.6	+6.3

Arrhenius(A=(0.0436,'cm^3/(mol*s)'), n=4.34, Ea=(24.6856,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [Cd_Cdd/H2;C_rad/H2/Cs] Multiplied by reaction path degeneracy 8""")

H298 (kcal/mol) = -14.14
S298 (cal/mol*K) = -0.93
G298 (kcal/mol) = -13.86

! Template reaction: H_Abstraction ! Flux pairs: C3H6(21), C3H7(14); C3H4(356), C3H3(309); ! Exact match found for rate rule [Cd_Cdd/H2;C_rad/H2/Cs] ! Multiplied by reaction path degeneracy 8 C3H6(21)+C3H4(356)=C3H7(14)+C3H3(309) 4.360e-02 4.340 5.900

1441.

⇔

H_Abstraction

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+1.2	+3.8	+5.0	+5.7

Arrhenius(A=(0.0109,'cm^3/(mol*s)'), n=4.34, Ea=(24.6856,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [Cd_Cdd/H2;C_rad/H2/Cs] Multiplied by reaction path degeneracy 2""")

H298 (kcal/mol) = -10.06
S298 (cal/mol*K) = -1.94
G298 (kcal/mol) = -9.48

! Template reaction: H_Abstraction ! Flux pairs: C3H7(14), CCC(10); C3H3(309), C3H2(526); ! Exact match found for rate rule [Cd_Cdd/H2;C_rad/H2/Cs] ! Multiplied by reaction path degeneracy 2 C3H7(14)+C3H3(309)=CCC(10)+C3H2(526) 1.090e-02 4.340 5.900

1442.

⇔

R_Addition_MultipleBond

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+0.3	+2.6	+3.6	+4.2

Arrhenius(A=(0.00107458,'m^3/(mol*s)'), n=2.41, Ea=(31.3172,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [Cds_Cdd;CsJ-CsHH]""")

H298 (kcal/mol) = 0.78
S298 (cal/mol*K) = -33.22
G298 (kcal/mol) = 10.68

! Template reaction: R_Addition_MultipleBond ! Flux pairs: C3H7(14), C6H10(543); C3H3(309), C6H10(543); ! Estimated using an average for rate rule [Cds_Cdd;CsJ-CsHH] C3H7(14)+C3H3(309)=C6H10(543) 1.075e+03 2.410 7.485

1443.

⇔

R_Recombination

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+7.1	+7.1	+7.1	+7.1

H298 (kcal/mol) = -76.08
S298 (cal/mol*K) = -39.84
G298 (kcal/mol) = -64.21

! Template reaction: R_Recombination ! Flux pairs: C3H7(14), C6H10(544); C3H3(309), C6H10(544); ! Estimated using average of templates [Cs_rad;Cd_allenic] + [C_rad/H2/Cs;Y_rad] for rate rule [C_rad/H2/Cs;Cd_allenic] C3H7(14)+C3H3(309)=C6H10(544) 5.426e+12 0.097 -0.140

1444.

⇔

Disproportionation

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+5.8	+6.1	+6.3	+6.4

H298 (kcal/mol) = -70.76
S298 (cal/mol*K) = -6.43
G298 (kcal/mol) = -68.85

! Template reaction: Disproportionation ! Flux pairs: C2H2(26), C3H3(309); C3H4(41), C2H3(13); ! Estimated using average of templates [Y_rad_birad_trirad_quadrad;Cd_Cdrad] + [Y_rad;CH_d_Rrad] for rate rule [Y_rad;Cd_Cdrad] ! Multiplied by reaction path degeneracy 4 C3H4(41)+C2H2(26)=C2H3(13)+C3H3(309) 2.589e+11 0.321 1.090

1445.

⇔

Disproportionation

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+5.8	+6.1	+6.3	+6.4

H298 (kcal/mol) = -75.16
S298 (cal/mol*K) = -4.30
G298 (kcal/mol) = -73.88

! Template reaction: Disproportionation ! Flux pairs: C2H2(26), C3H3(309); C3H4(357), C2H3(13); ! Estimated using average of templates [Y_rad_birad_trirad_quadrad;Cd_Cdrad] + [Y_rad;CH_d_Rrad] for rate rule [Y_rad;Cd_Cdrad] ! Multiplied by reaction path degeneracy 4 C3H4(357)+C2H2(26)=C2H3(13)+C3H3(309) 2.589e+11 0.321 1.090

1446.

⇔

H_Abstraction

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+2.3	+4.7	+5.9	+6.6

Arrhenius(A=(1.71631e-06,'m^3/(mol*s)'), n=3.92833, Ea=(24.6765,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [C/H3/Ct;Y_rad] Multiplied by reaction path degeneracy 6""")

H298 (kcal/mol) = -21.80
S298 (cal/mol*K) = 0.28
G298 (kcal/mol) = -21.88

! Template reaction: H_Abstraction ! Flux pairs: C2H2(26), C2H3(13); C#CC(38), C3H3(309); ! Estimated using an average for rate rule [C/H3/Ct;Y_rad] ! Multiplied by reaction path degeneracy 6 C#CC(38)+C2H2(26)=C2H3(13)+C3H3(309) 1.716e+00 3.928 5.898

1447.

⇔

H_Abstraction

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+2.3	+3.9	+4.7	+5.3

Arrhenius(A=(2.9508e-08,'m^3/(mol*s)'), n=3.92667, Ea=(6.95939,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [X_H;Cd_Cd\H2_pri_rad] for rate rule [Ct/H/NonDeC;Cd_Cd\H2_pri_rad]""")

H298 (kcal/mol) = -7.46
S298 (cal/mol*K) = -3.87
G298 (kcal/mol) = -6.31

! Template reaction: H_Abstraction ! Flux pairs: C2H3(13), C2H4(8); C3H3(309), C3H2(525); ! Estimated using template [X_H;Cd_Cd\H2_pri_rad] for rate rule [Ct/H/NonDeC;Cd_Cd\H2_pri_rad] C2H3(13)+C3H3(309)=C2H4(8)+C3H2(525) 2.951e-02 3.927 1.663

1448.

⇔

R_Addition_MultipleBond

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+3.9	+5.3	+6.0	+6.4

Arrhenius(A=(0.0929078,'m^3/(mol*s)'), n=2.35333, Ea=(13.4155,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [Ct_Ct;CdsJ-H]""")

H298 (kcal/mol) = -46.62
S298 (cal/mol*K) = -38.77
G298 (kcal/mol) = -35.07

! Template reaction: R_Addition_MultipleBond ! Flux pairs: C2H3(13), C5H6(545); C3H3(309), C5H6(545); ! Estimated using an average for rate rule [Ct_Ct;CdsJ-H] C2H3(13)+C3H3(309)=C5H6(545) 9.291e+04 2.353 3.206

1449.

⇔

R_Addition_MultipleBond

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+3.9	+5.3	+6.0	+6.4

Arrhenius(A=(0.0929078,'m^3/(mol*s)'), n=2.35333, Ea=(13.4155,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [Ct_Ct;CdsJ-H]""")

H298 (kcal/mol) = -59.39
S298 (cal/mol*K) = -39.65
G298 (kcal/mol) = -47.57

! Template reaction: R_Addition_MultipleBond ! Flux pairs: C2H3(13), C5H6(546); C3H3(309), C5H6(546); ! Estimated using an average for rate rule [Ct_Ct;CdsJ-H] C2H3(13)+C3H3(309)=C5H6(546) 9.291e+04 2.353 3.206

1450.

⇔

R_Recombination

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+7.9	+7.9	+7.9	+7.9

Arrhenius(A=(7.23e+13,'cm^3/(mol*s)','+|-',1.81e+13), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), comment="""Estimated using template [Cd_pri_rad;Cs_rad] for rate rule [Cd_pri_rad;C_rad/H2/Ct]""")

H298 (kcal/mol) = -87.35
S298 (cal/mol*K) = -40.24
G298 (kcal/mol) = -75.36

! Template reaction: R_Recombination ! Flux pairs: C2H3(13), C5H6(547); C3H3(309), C5H6(547); ! Estimated using template [Cd_pri_rad;Cs_rad] for rate rule [Cd_pri_rad;C_rad/H2/Ct] C2H3(13)+C3H3(309)=C5H6(547) 7.230e+13 0.000 0.000

1451.

⇔

Disproportionation

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+7.3	+7.3	+7.3	+7.3

H298 (kcal/mol) = -98.16
S298 (cal/mol*K) = -7.45
G298 (kcal/mol) = -95.94

! Template reaction: Disproportionation ! Flux pairs: C2H2(26), C3H3(309); C3H4(42), C2H3(13); ! Estimated using template [Y_rad;Cmethyl_Rrad] for rate rule [Y_rad;Cmethyl_Cdrad] ! Multiplied by reaction path degeneracy 6 C3H4(42)+C2H2(26)=C2H3(13)+C3H3(309) 3.216e+12 0.246 -0.224

1452.

⇔

H_Abstraction

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+2.0	+5.0	+6.3	+7.1

Arrhenius(A=(3.62954e-07,'m^3/(mol*s)'), n=4.34333, Ea=(31.1736,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [Cd_Cdd/H2;Y_rad] Multiplied by reaction path degeneracy 8""")

H298 (kcal/mol) = -24.24
S298 (cal/mol*K) = 1.09
G298 (kcal/mol) = -24.57

! Template reaction: H_Abstraction ! Flux pairs: C2H2(26), C2H3(13); C3H4(356), C3H3(309); ! Estimated using an average for rate rule [Cd_Cdd/H2;Y_rad] ! Multiplied by reaction path degeneracy 8 C3H4(356)+C2H2(26)=C2H3(13)+C3H3(309) 3.630e-01 4.343 7.451

1453.

⇔

H_Abstraction

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+4.2	+5.7	+6.6	+7.1

Arrhenius(A=(0.0834,'cm^3/(mol*s)'), n=4.34, Ea=(4.184,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Estimated using template [Cd_Cdd/H2;Cd_pri_rad] for rate rule [Cd_Cdd/H2;Cd_Cd\H2_pri_rad] Multiplied by reaction path degeneracy 2""")

H298 (kcal/mol) = -20.16
S298 (cal/mol*K) = -1.29
G298 (kcal/mol) = -19.77

! Template reaction: H_Abstraction ! Flux pairs: C2H3(13), C2H4(8); C3H3(309), C3H2(526); ! Estimated using template [Cd_Cdd/H2;Cd_pri_rad] for rate rule [Cd_Cdd/H2;Cd_Cd\H2_pri_rad] ! Multiplied by reaction path degeneracy 2 C2H3(13)+C3H3(309)=C2H4(8)+C3H2(526) 8.340e-02 4.340 1.000

1454.

⇔

R_Addition_MultipleBond

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+2.5	+4.2	+4.9	+5.4

Arrhenius(A=(0.0072418,'m^3/(mol*s)'), n=2.41, Ea=(17.6774,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [Cds_Cdd;CdsJ-H]""")

H298 (kcal/mol) = -11.79
S298 (cal/mol*K) = -31.62
G298 (kcal/mol) = -2.37

! Template reaction: R_Addition_MultipleBond ! Flux pairs: C2H3(13), C5H6(548); C3H3(309), C5H6(548); ! Estimated using an average for rate rule [Cds_Cdd;CdsJ-H] C2H3(13)+C3H3(309)=C5H6(548) 7.242e+03 2.410 4.225

1455.

⇔

R_Recombination

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+7.1	+7.1	+7.1	+7.1

Arrhenius(A=(556926,'m^3/(mol*s)'), n=0.4, Ea=(-2.15476,'kJ/mol'), T0=(1,'K'), comment="""Estimated using average of templates [Cd_rad;Cd_allenic] + [Cd_pri_rad;Cd_rad] for rate rule [Cd_pri_rad;Cd_allenic]""")

H298 (kcal/mol) = -92.91
S298 (cal/mol*K) = -42.20
G298 (kcal/mol) = -80.34

! Template reaction: R_Recombination ! Flux pairs: C2H3(13), C5H6(549); C3H3(309), C5H6(549); ! Estimated using average of templates [Cd_rad;Cd_allenic] + [Cd_pri_rad;Cd_rad] for rate rule [Cd_pri_rad;Cd_allenic] C2H3(13)+C3H3(309)=C5H6(549) 5.569e+11 0.400 -0.515

1456.

⇔

H_Abstraction

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+2.2	+4.5	+5.6	+6.3

Arrhenius(A=(8.58155e-07,'m^3/(mol*s)'), n=3.92833, Ea=(22.4276,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [C/H3/Ct;Y_rad] for rate rule [C/H3/Ct;Ct_rad/Ct] Multiplied by reaction path degeneracy 3""")

H298 (kcal/mol) = -43.30
S298 (cal/mol*K) = -3.19
G298 (kcal/mol) = -42.35

! Template reaction: H_Abstraction ! Flux pairs: C2H(31), C#C(25); C#CC(38), C3H3(309); ! Estimated using template [C/H3/Ct;Y_rad] for rate rule [C/H3/Ct;Ct_rad/Ct] ! Multiplied by reaction path degeneracy 3 C2H(31)+C#CC(38)=C3H3(309)+C#C(25) 8.582e-01 3.928 5.360

1458.

⇔

1,4_Linear_birad_scission

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+13.0	+13.0	+13.0	+13.0

Arrhenius(A=(1e+13,'s^-1'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [RJJ] Multiplied by reaction path degeneracy 2""")

H298 (kcal/mol) = -19.06
S298 (cal/mol*K) = 28.14
G298 (kcal/mol) = -27.45

! Template reaction: 1,4_Linear_birad_scission ! Flux pairs: C5H5(551), C#C(25); C5H5(551), C3H3(309); ! Exact match found for rate rule [RJJ] ! Multiplied by reaction path degeneracy 2 C5H5(551)=C3H3(309)+C#C(25) 1.000e+13 0.000 0.000

1459.

⇔

1,4_Linear_birad_scission

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+13.3	+13.3	+13.3	+13.3

Arrhenius(A=(2e+13,'s^-1'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [RJJ] Multiplied by reaction path degeneracy 4""")

H298 (kcal/mol) = -30.23
S298 (cal/mol*K) = 28.80
G298 (kcal/mol) = -38.81

! Template reaction: 1,4_Linear_birad_scission ! Flux pairs: C5H5(552), C#C(25); C5H5(552), C3H3(309); ! Exact match found for rate rule [RJJ] ! Multiplied by reaction path degeneracy 4 C5H5(552)=C3H3(309)+C#C(25) 2.000e+13 0.000 0.000

1460.

⇔

Disproportionation

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+6.7	+7.1	+7.3	+7.5

Arrhenius(A=(12.8947,'m^3/(mol*s)'), n=1.90225, Ea=(-4.73001,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [Y_rad;CH_d_Rrad] for rate rule [Cd_pri_rad;Cd_Cdrad] Multiplied by reaction path degeneracy 4""")

H298 (kcal/mol) = -56.69
S298 (cal/mol*K) = -11.44
G298 (kcal/mol) = -53.29

! Template reaction: Disproportionation ! Flux pairs: C3H2(526), C3H3(309); C2H3(13), C#C(25); ! Estimated using template [Y_rad;CH_d_Rrad] for rate rule [Cd_pri_rad;Cd_Cdrad] ! Multiplied by reaction path degeneracy 4 C2H3(13)+C3H2(526)=C3H3(309)+C#C(25) 1.289e+07 1.902 -1.131

1461.

⇔

H_Abstraction

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+1.7	+4.7	+6.0	+6.8

Arrhenius(A=(1.81477e-07,'m^3/(mol*s)'), n=4.34333, Ea=(31.1736,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [Cd_Cdd/H2;Y_rad] for rate rule [Cd_Cdd/H2;Ct_rad/Ct] Multiplied by reaction path degeneracy 4""")

H298 (kcal/mol) = -45.74
S298 (cal/mol*K) = -2.38
G298 (kcal/mol) = -45.03

! Template reaction: H_Abstraction ! Flux pairs: C2H(31), C#C(25); C3H4(356), C3H3(309); ! Estimated using template [Cd_Cdd/H2;Y_rad] for rate rule [Cd_Cdd/H2;Ct_rad/Ct] ! Multiplied by reaction path degeneracy 4 C2H(31)+C3H4(356)=C3H3(309)+C#C(25) 1.815e-01 4.343 7.451

1462.

⇔

R_Addition_MultipleBond

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	-2.1	+1.4	+2.7	+3.4

Arrhenius(A=(340000,'cm^3/(mol*s)'), n=1.64, Ea=(57.7392,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [Ct-H_Ct-H;CdsJ=Cdd] Multiplied by reaction path degeneracy 2""")

H298 (kcal/mol) = -16.06
S298 (cal/mol*K) = -32.23
G298 (kcal/mol) = -6.46

! Template reaction: R_Addition_MultipleBond ! Flux pairs: C#C(25), C5H5(553); C3H3(309), C5H5(553); ! Exact match found for rate rule [Ct-H_Ct-H;CdsJ=Cdd] ! Multiplied by reaction path degeneracy 2 C3H3(309)+C#C(25)=C5H5(553) 3.400e+05 1.640 13.800

1463.

⇔

1,4_Linear_birad_scission

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+13.0	+13.0	+13.0	+13.0

Arrhenius(A=(1e+13,'s^-1'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [RJJ] Multiplied by reaction path degeneracy 2""")

H298 (kcal/mol) = -65.06
S298 (cal/mol*K) = 21.65
G298 (kcal/mol) = -71.51

! Template reaction: 1,4_Linear_birad_scission ! Flux pairs: C5H5(554), C#C(25); C5H5(554), C3H3(309); ! Exact match found for rate rule [RJJ] ! Multiplied by reaction path degeneracy 2 C5H5(554)=C3H3(309)+C#C(25) 1.000e+13 0.000 0.000

1464.

⇔

Disproportionation

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+5.9	+6.2	+6.5	+6.7

Arrhenius(A=(2.27684,'m^3/(mol*s)'), n=1.87, Ea=(-4.64424,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [Cs_rad;CH_d_Rrad] for rate rule [C_rad/H2/Cd;Cd_Cdrad] Multiplied by reaction path degeneracy 2""")

H298 (kcal/mol) = -41.16
S298 (cal/mol*K) = -7.21
G298 (kcal/mol) = -39.02

! Template reaction: Disproportionation ! Flux pairs: C3H4(41), C3H3(309); C3H4(41), C3H5(32); ! Estimated using template [Cs_rad;CH_d_Rrad] for rate rule [C_rad/H2/Cd;Cd_Cdrad] ! Multiplied by reaction path degeneracy 2 C3H4(41)+C3H4(41)=C3H5(32)+C3H3(309) 2.277e+06 1.870 -1.110

1465.

⇔

Disproportionation

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+5.9	+6.2	+6.5	+6.7

Arrhenius(A=(2.27684,'m^3/(mol*s)'), n=1.87, Ea=(-4.64424,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [Cs_rad;CH_d_Rrad] for rate rule [C_rad/H2/Cd;Cd_Cdrad] Multiplied by reaction path degeneracy 2""")

H298 (kcal/mol) = -45.56
S298 (cal/mol*K) = -5.08
G298 (kcal/mol) = -44.05

! Template reaction: Disproportionation ! Flux pairs: C3H4(41), C3H3(309); C3H4(357), C3H5(32); ! Estimated using template [Cs_rad;CH_d_Rrad] for rate rule [C_rad/H2/Cd;Cd_Cdrad] ! Multiplied by reaction path degeneracy 2 C3H4(41)+C3H4(357)=C3H5(32)+C3H3(309) 2.277e+06 1.870 -1.110

1466.

⇔

H_Abstraction

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	-1.6	+2.1	+3.7	+4.7

Arrhenius(A=(3.79513e-09,'m^3/(mol*s)'), n=4.34, Ea=(47.2792,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [C/H3/OneDe;C_rad/H2/Ct] Multiplied by reaction path degeneracy 3""")

H298 (kcal/mol) = -7.80
S298 (cal/mol*K) = 0.50
G298 (kcal/mol) = -7.95

! Template reaction: H_Abstraction ! Flux pairs: C3H5(32), C3H4(41); C3H3(309), C#CC(38); ! Estimated using an average for rate rule [C/H3/OneDe;C_rad/H2/Ct] ! Multiplied by reaction path degeneracy 3 C3H5(32)+C3H3(309)=C#CC(38)+C3H4(41) 3.795e-03 4.340 11.300

1467.

⇔

H_Abstraction

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+1.9	+4.4	+5.5	+6.3

Arrhenius(A=(8.58155e-07,'m^3/(mol*s)'), n=3.92833, Ea=(24.9067,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [C/H3/Ct;Y_rad] Multiplied by reaction path degeneracy 3""")

H298 (kcal/mol) = -19.60
S298 (cal/mol*K) = -1.51
G298 (kcal/mol) = -19.15

! Template reaction: H_Abstraction ! Flux pairs: C3H4(42), C3H5(32); C#CC(38), C3H3(309); ! Estimated using an average for rate rule [C/H3/Ct;Y_rad] ! Multiplied by reaction path degeneracy 3 C3H4(42)+C#CC(38)=C3H5(32)+C3H3(309) 8.582e-01 3.928 5.953

1468.

⇔

H_Abstraction

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+6.8	+6.2	+6.3	+6.4

Arrhenius(A=(1e-06,'m^3/(mol*s)'), n=3.52, Ea=(-31.2963,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [X_H;Cd_Cd\H\Cs_pri_rad] for rate rule [Ct/H/NonDeC;Cd_Cd\H\Cs_pri_rad]""")

H298 (kcal/mol) = -7.46
S298 (cal/mol*K) = -1.12
G298 (kcal/mol) = -7.13

! Template reaction: H_Abstraction ! Flux pairs: C3H5(32), C3H6(18); C3H3(309), C3H2(525); ! Estimated using template [X_H;Cd_Cd\H\Cs_pri_rad] for rate rule [Ct/H/NonDeC;Cd_Cd\H\Cs_pri_rad] C3H5(32)+C3H3(309)=C3H6(18)+C3H2(525) 1.000e+00 3.520 -7.480

1469.

⇔

R_Addition_MultipleBond

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+3.9	+5.3	+6.0	+6.4

Arrhenius(A=(0.0929078,'m^3/(mol*s)'), n=2.35333, Ea=(13.4155,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [Ct_Ct;CdsJ-H]""")

H298 (kcal/mol) = -46.62
S298 (cal/mol*K) = -38.77
G298 (kcal/mol) = -35.07

! Template reaction: R_Addition_MultipleBond ! Flux pairs: C3H5(32), C6H8(555); C3H3(309), C6H8(555); ! Estimated using an average for rate rule [Ct_Ct;CdsJ-H] C3H5(32)+C3H3(309)=C6H8(555) 9.291e+04 2.353 3.206

1470.

⇔

R_Addition_MultipleBond

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+3.9	+5.3	+6.0	+6.4

Arrhenius(A=(0.0929078,'m^3/(mol*s)'), n=2.35333, Ea=(13.4155,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [Ct_Ct;CdsJ-H]""")

H298 (kcal/mol) = -50.68
S298 (cal/mol*K) = -41.50
G298 (kcal/mol) = -38.31

! Template reaction: R_Addition_MultipleBond ! Flux pairs: C3H5(32), C6H8(556); C3H3(309), C6H8(556); ! Estimated using an average for rate rule [Ct_Ct;CdsJ-H] C3H5(32)+C3H3(309)=C6H8(556) 9.291e+04 2.353 3.206

1471.

⇔

R_Recombination

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+7.9	+7.9	+7.9	+7.9

H298 (kcal/mol) = -87.35
S298 (cal/mol*K) = -40.24
G298 (kcal/mol) = -75.36

! Template reaction: R_Recombination ! Flux pairs: C3H5(32), C6H8(557); C3H3(309), C6H8(557); ! Estimated using template [Cd_pri_rad;Cs_rad] for rate rule [Cd_pri_rad;C_rad/H2/Ct] C3H5(32)+C3H3(309)=C6H8(557) 7.230e+13 0.000 0.000

1472.

⇔

Disproportionation

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+7.2	+7.0	+7.0	+6.9

Arrhenius(A=(1.145e+14,'cm^3/(mol*s)','*|/',3), n=-0.35, Ea=(-0.54392,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""Estimated using template [C_rad/H2/Cd;Cmethyl_Rrad] for rate rule [C_rad/H2/Cd;Cmethyl_Cdrad] Multiplied by reaction path degeneracy 5""")

H298 (kcal/mol) = -68.56
S298 (cal/mol*K) = -8.23
G298 (kcal/mol) = -66.11

! Template reaction: Disproportionation ! Flux pairs: C3H4(41), C3H3(309); C3H4(42), C3H5(32); ! Estimated using template [C_rad/H2/Cd;Cmethyl_Rrad] for rate rule [C_rad/H2/Cd;Cmethyl_Cdrad] ! Multiplied by reaction path degeneracy 5 C3H4(42)+C3H4(41)=C3H5(32)+C3H3(309) 1.145e+14 -0.350 -0.130

1473.

⇔

H_Abstraction

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	-1.8	+2.2	+3.8	+4.8

Arrhenius(A=(6.19098e-09,'m^3/(mol*s)'), n=4.34, Ea=(50.6264,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [C/H3/OneDe;Cd_Cdd_rad/H] Multiplied by reaction path degeneracy 3""")

H298 (kcal/mol) = -5.36
S298 (cal/mol*K) = -0.31
G298 (kcal/mol) = -5.27

! Template reaction: H_Abstraction ! Flux pairs: C3H5(32), C3H4(41); C3H3(309), C3H4(356); ! Estimated using an average for rate rule [C/H3/OneDe;Cd_Cdd_rad/H] ! Multiplied by reaction path degeneracy 3 C3H5(32)+C3H3(309)=C3H4(41)+C3H4(356) 6.191e-03 4.340 12.100

1474.

⇔

H_Abstraction

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+1.7	+4.7	+6.0	+6.8

Arrhenius(A=(1.81477e-07,'m^3/(mol*s)'), n=4.34333, Ea=(31.1736,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [Cd_Cdd/H2;Y_rad] Multiplied by reaction path degeneracy 4""")

H298 (kcal/mol) = -22.04
S298 (cal/mol*K) = -0.70
G298 (kcal/mol) = -21.83

! Template reaction: H_Abstraction ! Flux pairs: C3H4(42), C3H5(32); C3H4(356), C3H3(309); ! Estimated using an average for rate rule [Cd_Cdd/H2;Y_rad] ! Multiplied by reaction path degeneracy 4 C3H4(42)+C3H4(356)=C3H5(32)+C3H3(309) 1.815e-01 4.343 7.451

1475.

⇔

H_Abstraction

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+4.2	+5.7	+6.6	+7.1

Arrhenius(A=(0.0834,'cm^3/(mol*s)'), n=4.34, Ea=(4.184,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Estimated using template [Cd_Cdd/H2;Cd_pri_rad] for rate rule [Cd_Cdd/H2;Cd_Cd\H\Cs_pri_rad] Multiplied by reaction path degeneracy 2""")

H298 (kcal/mol) = -20.16
S298 (cal/mol*K) = 1.46
G298 (kcal/mol) = -20.60

! Template reaction: H_Abstraction ! Flux pairs: C3H5(32), C3H6(18); C3H3(309), C3H2(526); ! Estimated using template [Cd_Cdd/H2;Cd_pri_rad] for rate rule [Cd_Cdd/H2;Cd_Cd\H\Cs_pri_rad] ! Multiplied by reaction path degeneracy 2 C3H5(32)+C3H3(309)=C3H6(18)+C3H2(526) 8.340e-02 4.340 1.000

1476.

⇔

R_Addition_MultipleBond

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+2.5	+4.2	+4.9	+5.4

Arrhenius(A=(0.0072418,'m^3/(mol*s)'), n=2.41, Ea=(17.6774,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [Cds_Cdd;CdsJ-H]""")

H298 (kcal/mol) = -11.79
S298 (cal/mol*K) = -31.62
G298 (kcal/mol) = -2.37

! Template reaction: R_Addition_MultipleBond ! Flux pairs: C3H5(32), C6H8(558); C3H3(309), C6H8(558); ! Estimated using an average for rate rule [Cds_Cdd;CdsJ-H] C3H5(32)+C3H3(309)=C6H8(558) 7.242e+03 2.410 4.225

1477.

⇔

R_Recombination

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+7.1	+7.1	+7.1	+7.1

H298 (kcal/mol) = -92.91
S298 (cal/mol*K) = -42.20
G298 (kcal/mol) = -80.34

! Template reaction: R_Recombination ! Flux pairs: C3H5(32), C6H8(559); C3H3(309), C6H8(559); ! Estimated using average of templates [Cd_rad;Cd_allenic] + [Cd_pri_rad;Cd_rad] for rate rule [Cd_pri_rad;Cd_allenic] C3H5(32)+C3H3(309)=C6H8(559) 5.569e+11 0.400 -0.515

1478.

⇔

Disproportionation

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+5.5	+5.8	+6.0	+6.1

H298 (kcal/mol) = -31.75
S298 (cal/mol*K) = 3.10
G298 (kcal/mol) = -32.68

! Template reaction: Disproportionation ! Flux pairs: C4H6(54), C3H3(309); C3H4(41), C4H7(28); ! Estimated using average of templates [Y_rad_birad_trirad_quadrad;Cd_Cdrad] + [Y_rad;CH_d_Rrad] for rate rule [Y_rad;Cd_Cdrad] ! Multiplied by reaction path degeneracy 2 C3H4(41)+C4H6(54)=C3H3(309)+C4H7(28) 1.295e+11 0.321 1.090

1479.

⇔

Disproportionation

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+5.5	+5.8	+6.0	+6.1

H298 (kcal/mol) = -36.15
S298 (cal/mol*K) = 5.22
G298 (kcal/mol) = -37.71

! Template reaction: Disproportionation ! Flux pairs: C4H6(54), C3H3(309); C3H4(357), C4H7(28); ! Estimated using average of templates [Y_rad_birad_trirad_quadrad;Cd_Cdrad] + [Y_rad;CH_d_Rrad] for rate rule [Y_rad;Cd_Cdrad] ! Multiplied by reaction path degeneracy 2 C4H6(54)+C3H4(357)=C3H3(309)+C4H7(28) 1.295e+11 0.321 1.090

1480.

⇔

Disproportionation

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+6.4	+6.8	+7.0	+7.2

H298 (kcal/mol) = -70.76
S298 (cal/mol*K) = -7.81
G298 (kcal/mol) = -68.44

! Template reaction: Disproportionation ! Flux pairs: C4H6(34), C3H3(309); C3H4(41), C4H7(28); ! Estimated using template [Y_rad;CH_d_Rrad] for rate rule [Cd_pri_rad;Cd_Cdrad] ! Multiplied by reaction path degeneracy 2 C4H6(34)+C3H4(41)=C3H3(309)+C4H7(28) 6.447e+06 1.902 -1.131

1481.

⇔

Disproportionation

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+6.4	+6.8	+7.0	+7.2

H298 (kcal/mol) = -75.16
S298 (cal/mol*K) = -5.68
G298 (kcal/mol) = -73.47

! Template reaction: Disproportionation ! Flux pairs: C4H6(34), C3H3(309); C3H4(357), C4H7(28); ! Estimated using template [Y_rad;CH_d_Rrad] for rate rule [Cd_pri_rad;Cd_Cdrad] ! Multiplied by reaction path degeneracy 2 C4H6(34)+C3H4(357)=C3H3(309)+C4H7(28) 6.447e+06 1.902 -1.131

1482.

⇔

H_Abstraction

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	-4.8	+0.8	+2.9	+4.2

Arrhenius(A=(0.0104,'cm^3/(mol*s)'), n=4.34, Ea=(82.0064,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [Cd/H/NonDeC;C_rad/H2/Ct]""")

H298 (kcal/mol) = 19.60
S298 (cal/mol*K) = 1.51
G298 (kcal/mol) = 19.15

! Template reaction: H_Abstraction ! Flux pairs: C4H7(28), C4H6(55); C3H3(309), C#CC(38); ! Exact match found for rate rule [Cd/H/NonDeC;C_rad/H2/Ct] C3H3(309)+C4H7(28)=C#CC(38)+C4H6(55) 1.040e-02 4.340 19.600

1483.

⇔

H_Abstraction

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+3.8	+5.2	+6.0	+6.6

Arrhenius(A=(0.02076,'cm^3/(mol*s)'), n=4.34, Ea=(2.5104,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Estimated using template [C/H3/Ct;Cd_pri_rad] for rate rule [C/H3/Ct;Cd_Cd\H\Cs_pri_rad] Multiplied by reaction path degeneracy 3""")

H298 (kcal/mol) = -21.80
S298 (cal/mol*K) = -1.09
G298 (kcal/mol) = -21.47

! Template reaction: H_Abstraction ! Flux pairs: C4H6(34), C4H7(28); C#CC(38), C3H3(309); ! Estimated using template [C/H3/Ct;Cd_pri_rad] for rate rule [C/H3/Ct;Cd_Cd\H\Cs_pri_rad] ! Multiplied by reaction path degeneracy 3 C4H6(34)+C#CC(38)=C3H3(309)+C4H7(28) 2.076e-02 4.340 0.600

1484.

⇔

H_Abstraction

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+6.3	+6.3	+6.3	+6.3

H298 (kcal/mol) = -2.64
S298 (cal/mol*K) = 3.15
G298 (kcal/mol) = -3.58

! Template reaction: H_Abstraction ! Flux pairs: C4H8(27), C4H7(28); C3H2(525), C3H3(309); ! Estimated using template [C/H3/Cs;Ct_rad] for rate rule [C/H3/Cs;Ct_rad/Ct] ! Multiplied by reaction path degeneracy 3 C3H2(525)+C4H8(27)=C3H3(309)+C4H7(28) 1.806e+12 0.000 0.000

1485.

⇔

R_Addition_MultipleBond

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	-0.6	+2.5	+3.7	+4.4

Arrhenius(A=(4540,'cm^3/(mol*s)'), n=2.41, Ea=(45.3127,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [Cds-CsH_Cds-HH;CsJ-CtHH]""")

H298 (kcal/mol) = -9.15
S298 (cal/mol*K) = -34.31
G298 (kcal/mol) = 1.07

! Template reaction: R_Addition_MultipleBond ! Flux pairs: C4H7(28), C7H10(560); C3H3(309), C7H10(560); ! Exact match found for rate rule [Cds-CsH_Cds-HH;CsJ-CtHH] C3H3(309)+C4H7(28)=C7H10(560) 4.540e+03 2.410 10.830

1486.

⇔

R_Addition_MultipleBond

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+0.5	+3.2	+4.3	+4.9

Arrhenius(A=(9500,'cm^3/(mol*s)'), n=2.41, Ea=(37.7815,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [Cds-HH_Cds-CsH;CsJ-CtHH]""")

H298 (kcal/mol) = -10.36
S298 (cal/mol*K) = -30.44
G298 (kcal/mol) = -1.29

! Template reaction: R_Addition_MultipleBond ! Flux pairs: C4H7(28), C7H10(561); C3H3(309), C7H10(561); ! Exact match found for rate rule [Cds-HH_Cds-CsH;CsJ-CtHH] C3H3(309)+C4H7(28)=C7H10(561) 9.500e+03 2.410 9.030

1487.

⇔

R_Addition_MultipleBond

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+1.7	+3.9	+4.8	+5.3

Arrhenius(A=(0.0123295,'m^3/(mol*s)'), n=2.41, Ea=(27.4389,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [Ct_Ct;CsJ-CsHH]""")

H298 (kcal/mol) = -30.14
S298 (cal/mol*K) = -36.10
G298 (kcal/mol) = -19.38

! Template reaction: R_Addition_MultipleBond ! Flux pairs: C4H7(28), C7H10(562); C3H3(309), C7H10(562); ! Estimated using an average for rate rule [Ct_Ct;CsJ-CsHH] C3H3(309)+C4H7(28)=C7H10(562) 1.233e+04 2.410 6.558

1488.

⇔

R_Addition_MultipleBond

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+1.7	+3.9	+4.8	+5.3

Arrhenius(A=(0.0123295,'m^3/(mol*s)'), n=2.41, Ea=(27.4389,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [Ct_Ct;CsJ-CsHH]""")

H298 (kcal/mol) = -25.16
S298 (cal/mol*K) = -37.19
G298 (kcal/mol) = -14.08

! Template reaction: R_Addition_MultipleBond ! Flux pairs: C4H7(28), C7H10(563); C3H3(309), C7H10(563); ! Estimated using an average for rate rule [Ct_Ct;CsJ-CsHH] C3H3(309)+C4H7(28)=C7H10(563) 1.233e+04 2.410 6.558

1489.

⇔

1,4_Linear_birad_scission

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+13.0	+13.0	+13.0	+13.0

Arrhenius(A=(1e+13,'s^-1'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [RJJ] Multiplied by reaction path degeneracy 2""")

H298 (kcal/mol) = -40.03
S298 (cal/mol*K) = 27.19
G298 (kcal/mol) = -48.14

! Template reaction: 1,4_Linear_birad_scission ! Flux pairs: C7H10(564), C4H7(28); C7H10(564), C3H3(309); ! Exact match found for rate rule [RJJ] ! Multiplied by reaction path degeneracy 2 C7H10(564)=C3H3(309)+C4H7(28) 1.000e+13 0.000 0.000

1490.

⇔

1,4_Linear_birad_scission

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+13.3	+13.3	+13.3	+13.3

Arrhenius(A=(2e+13,'s^-1'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [RJJ] Multiplied by reaction path degeneracy 4""")

H298 (kcal/mol) = -35.05
S298 (cal/mol*K) = 26.09
G298 (kcal/mol) = -42.83

! Template reaction: 1,4_Linear_birad_scission ! Flux pairs: C7H10(565), C4H7(28); C7H10(565), C3H3(309); ! Exact match found for rate rule [RJJ] ! Multiplied by reaction path degeneracy 4 C7H10(565)=C3H3(309)+C4H7(28) 2.000e+13 0.000 0.000

1491.

⇔

1,4_Linear_birad_scission

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+13.0	+13.0	+13.0	+13.0

Arrhenius(A=(1e+13,'s^-1'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [RJJ] Multiplied by reaction path degeneracy 2""")

H298 (kcal/mol) = -40.69
S298 (cal/mol*K) = 31.06
G298 (kcal/mol) = -49.95

! Template reaction: 1,4_Linear_birad_scission ! Flux pairs: C7H10(566), C4H7(28); C7H10(566), C3H3(309); ! Exact match found for rate rule [RJJ] ! Multiplied by reaction path degeneracy 2 C7H10(566)=C3H3(309)+C4H7(28) 1.000e+13 0.000 0.000

1492.

⇔

1,4_Linear_birad_scission

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+13.3	+13.3	+13.3	+13.3

Arrhenius(A=(2e+13,'s^-1'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [RJJ] Multiplied by reaction path degeneracy 4""")

H298 (kcal/mol) = -36.71
S298 (cal/mol*K) = 29.96
G298 (kcal/mol) = -45.64

! Template reaction: 1,4_Linear_birad_scission ! Flux pairs: C7H10(567), C4H7(28); C7H10(567), C3H3(309); ! Exact match found for rate rule [RJJ] ! Multiplied by reaction path degeneracy 4 C7H10(567)=C3H3(309)+C4H7(28) 2.000e+13 0.000 0.000

1493.

⇔

R_Recombination

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+7.2	+7.2	+7.2	+7.2

Arrhenius(A=(1.53542e+07,'m^3/(mol*s)'), n=0, Ea=(-0.27196,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [C_rad/H2/Cs;C_pri_rad] for rate rule [C_rad/H2/Cs;C_rad/H2/Ct]""")

H298 (kcal/mol) = -75.55
S298 (cal/mol*K) = -40.45
G298 (kcal/mol) = -63.50

! Template reaction: R_Recombination ! Flux pairs: C4H7(28), C7H10(568); C3H3(309), C7H10(568); ! Estimated using template [C_rad/H2/Cs;C_pri_rad] for rate rule [C_rad/H2/Cs;C_rad/H2/Ct] C3H3(309)+C4H7(28)=C7H10(568) 1.535e+13 0.000 -0.065

1494.

⇔

Disproportionation

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+7.0	+7.0	+7.0	+7.0

H298 (kcal/mol) = -59.15
S298 (cal/mol*K) = 2.08
G298 (kcal/mol) = -59.77

! Template reaction: Disproportionation ! Flux pairs: C4H6(54), C3H3(309); C3H4(42), C4H7(28); ! Estimated using template [Y_rad;Cmethyl_Rrad] for rate rule [Y_rad;Cmethyl_Cdrad] ! Multiplied by reaction path degeneracy 3 C3H4(42)+C4H6(54)=C3H3(309)+C4H7(28) 1.608e+12 0.246 -0.224

1495.

⇔

Disproportionation

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+6.8	+6.6	+6.4	+6.3

Arrhenius(A=(4.56e+14,'cm^3/(mol*s)','*|/',1.5), n=-0.7, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""Estimated using template [Cd_pri_rad;Cmethyl_Rrad] for rate rule [Cd_pri_rad;Cmethyl_Cdrad] Multiplied by reaction path degeneracy 3""")

H298 (kcal/mol) = -98.16
S298 (cal/mol*K) = -8.82
G298 (kcal/mol) = -95.53

! Template reaction: Disproportionation ! Flux pairs: C4H6(34), C3H3(309); C3H4(42), C4H7(28); ! Estimated using template [Cd_pri_rad;Cmethyl_Rrad] for rate rule [Cd_pri_rad;Cmethyl_Cdrad] ! Multiplied by reaction path degeneracy 3 C3H4(42)+C4H6(34)=C3H3(309)+C4H7(28) 4.560e+14 -0.700 0.000

1496.

⇔

Disproportionation

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+7.0	+7.0	+7.0	+7.0

Arrhenius(A=(9.68e+12,'cm^3/(mol*s)','*|/',3), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""Exact match found for rate rule [Cd_pri_rad;C/H2/Nd_Csrad] Multiplied by reaction path degeneracy 8""")

H298 (kcal/mol) = -57.78
S298 (cal/mol*K) = -6.58
G298 (kcal/mol) = -55.82

! Template reaction: Disproportionation ! Flux pairs: C3H2(526), C3H3(309); C4H8(16), C4H7(28); ! Exact match found for rate rule [Cd_pri_rad;C/H2/Nd_Csrad] ! Multiplied by reaction path degeneracy 8 C4H8(16)+C3H2(526)=C3H3(309)+C4H7(28) 9.680e+12 0.000 0.000

1497.

⇔

Disproportionation

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+7.1	+6.9	+6.7	+6.6

H298 (kcal/mol) = -55.13
S298 (cal/mol*K) = -9.67
G298 (kcal/mol) = -52.25

! Template reaction: Disproportionation ! Flux pairs: C3H2(526), C3H3(309); C4H8(57), C4H7(28); ! Exact match found for rate rule [Cd_pri_rad;Cmethyl_Csrad] ! Multiplied by reaction path degeneracy 6 C3H2(526)+C4H8(57)=C3H3(309)+C4H7(28) 9.120e+14 -0.700 0.000

1498.

⇔

H_Abstraction

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	-5.6	+0.6	+2.9	+4.3

Arrhenius(A=(0.023,'cm^3/(mol*s)'), n=4.34, Ea=(92.2154,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [Cd/H/NonDeC;Cd_Cdd_rad/H]""")

H298 (kcal/mol) = 22.04
S298 (cal/mol*K) = 0.70
G298 (kcal/mol) = 21.83

! Template reaction: H_Abstraction ! Flux pairs: C4H7(28), C4H6(55); C3H3(309), C3H4(356); ! Exact match found for rate rule [Cd/H/NonDeC;Cd_Cdd_rad/H] C3H3(309)+C4H7(28)=C4H6(55)+C3H4(356) 2.300e-02 4.340 22.040

1499.

⇔

H_Abstraction

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+4.5	+6.0	+6.9	+7.4

Arrhenius(A=(0.1668,'cm^3/(mol*s)'), n=4.34, Ea=(4.184,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Estimated using template [Cd_Cdd/H2;Cd_pri_rad] for rate rule [Cd_Cdd/H2;Cd_Cd\H\Cs_pri_rad] Multiplied by reaction path degeneracy 4""")

H298 (kcal/mol) = -24.24
S298 (cal/mol*K) = -0.28
G298 (kcal/mol) = -24.16

! Template reaction: H_Abstraction ! Flux pairs: C4H6(34), C4H7(28); C3H4(356), C3H3(309); ! Estimated using template [Cd_Cdd/H2;Cd_pri_rad] for rate rule [Cd_Cdd/H2;Cd_Cd\H\Cs_pri_rad] ! Multiplied by reaction path degeneracy 4 C4H6(34)+C3H4(356)=C3H3(309)+C4H7(28) 1.668e-01 4.340 1.000

1500.

⇔

H_Abstraction

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+1.2	+3.8	+5.0	+5.7

H298 (kcal/mol) = -10.06
S298 (cal/mol*K) = -0.57
G298 (kcal/mol) = -9.89

! Template reaction: H_Abstraction ! Flux pairs: C4H7(28), C4H8(27); C3H3(309), C3H2(526); ! Exact match found for rate rule [Cd_Cdd/H2;C_rad/H2/Cs] ! Multiplied by reaction path degeneracy 2 C3H3(309)+C4H7(28)=C3H2(526)+C4H8(27) 1.090e-02 4.340 5.900

1501.

⇔

R_Addition_MultipleBond

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+2.3	+3.9	+4.7	+5.1

Arrhenius(A=(0.00436851,'m^3/(mol*s)'), n=2.41, Ea=(17.7546,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [Cds-CsH_Cds-HH;CJ] for rate rule [Cds-CsH_Cds-HH;CdsJ=Cdd]""")

H298 (kcal/mol) = -10.23
S298 (cal/mol*K) = -33.70
G298 (kcal/mol) = -0.19

! Template reaction: R_Addition_MultipleBond ! Flux pairs: C4H7(28), C7H10(569); C3H3(309), C7H10(569); ! Estimated using template [Cds-CsH_Cds-HH;CJ] for rate rule [Cds-CsH_Cds-HH;CdsJ=Cdd] C3H3(309)+C4H7(28)=C7H10(569) 4.369e+03 2.410 4.243

1502.

⇔

R_Addition_MultipleBond

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	-0.3	+2.4	+3.4	+4.1

Arrhenius(A=(0.000145853,'m^3/(mol*s)'), n=2.67706, Ea=(34.9369,'kJ/mol'), T0=(1,'K'), comment="""Estimated using average of templates [Cds-HH_Cds;CdsJ=Cdd] + [Cds-HH_Cds-CsH;CJ] for rate rule [Cds-HH_Cds-CsH;CdsJ=Cdd]""")

H298 (kcal/mol) = -10.89
S298 (cal/mol*K) = -29.83
G298 (kcal/mol) = -2.00

! Template reaction: R_Addition_MultipleBond ! Flux pairs: C4H7(28), C7H10(570); C3H3(309), C7H10(570); ! Estimated using average of templates [Cds-HH_Cds;CdsJ=Cdd] + [Cds-HH_Cds-CsH;CJ] for rate rule [Cds-HH_Cds-CsH;CdsJ=Cdd] C3H3(309)+C4H7(28)=C7H10(570) 1.459e+02 2.677 8.350

1503.

⇔

R_Addition_MultipleBond

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+0.3	+2.6	+3.6	+4.2

Arrhenius(A=(0.00107458,'m^3/(mol*s)'), n=2.41, Ea=(31.3172,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [Cds_Cdd;CsJ-CsHH]""")

H298 (kcal/mol) = 0.78
S298 (cal/mol*K) = -33.22
G298 (kcal/mol) = 10.68

! Template reaction: R_Addition_MultipleBond ! Flux pairs: C4H7(28), C7H10(571); C3H3(309), C7H10(571); ! Estimated using an average for rate rule [Cds_Cdd;CsJ-CsHH] C3H3(309)+C4H7(28)=C7H10(571) 1.075e+03 2.410 7.485

1504.

⇔

1,4_Linear_birad_scission

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+13.0	+13.0	+13.0	+13.0

Arrhenius(A=(1e+13,'s^-1'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [RJJ] Multiplied by reaction path degeneracy 2""")

H298 (kcal/mol) = -65.97
S298 (cal/mol*K) = 23.21
G298 (kcal/mol) = -72.89

! Template reaction: 1,4_Linear_birad_scission ! Flux pairs: C7H10(572), C4H7(28); C7H10(572), C3H3(309); ! Exact match found for rate rule [RJJ] ! Multiplied by reaction path degeneracy 2 C7H10(572)=C3H3(309)+C4H7(28) 1.000e+13 0.000 0.000

1505.

⇔

1,4_Linear_birad_scission

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+13.0	+13.0	+13.0	+13.0

Arrhenius(A=(1e+13,'s^-1'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [RJJ] Multiplied by reaction path degeneracy 2""")

H298 (kcal/mol) = -67.18
S298 (cal/mol*K) = 27.08
G298 (kcal/mol) = -75.25

! Template reaction: 1,4_Linear_birad_scission ! Flux pairs: C7H10(573), C4H7(28); C7H10(573), C3H3(309); ! Exact match found for rate rule [RJJ] ! Multiplied by reaction path degeneracy 2 C7H10(573)=C3H3(309)+C4H7(28) 1.000e+13 0.000 0.000

1506.

⇔

R_Recombination

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+7.1	+7.1	+7.1	+7.1

H298 (kcal/mol) = -76.08
S298 (cal/mol*K) = -39.84
G298 (kcal/mol) = -64.21

! Template reaction: R_Recombination ! Flux pairs: C4H7(28), C7H10(574); C3H3(309), C7H10(574); ! Estimated using average of templates [Cs_rad;Cd_allenic] + [C_rad/H2/Cs;Y_rad] for rate rule [C_rad/H2/Cs;Cd_allenic] C3H3(309)+C4H7(28)=C7H10(574) 5.426e+12 0.097 -0.140

1507.

⇔

Disproportionation

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+5.8	+5.7	+5.7	+5.7

Arrhenius(A=(541837,'m^3/(mol*s)'), n=0, Ea=(-0.181307,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [C_pri_rad;C/H/NdNd_Csrad] for rate rule [C_rad/H2/Ct;C/H/NdNd_Csrad]""")

H298 (kcal/mol) = -43.86
S298 (cal/mol*K) = -6.43
G298 (kcal/mol) = -41.95

! Template reaction: Disproportionation ! Flux pairs: C4H7(50), C4H6(87); C3H3(309), C#CC(38); ! Estimated using template [C_pri_rad;C/H/NdNd_Csrad] for rate rule [C_rad/H2/Ct;C/H/NdNd_Csrad] C3H3(309)+C4H7(50)=C#CC(38)+C4H6(87) 5.418e+11 0.000 -0.043

1508.

⇔

Disproportionation

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+5.9	+6.2	+6.5	+6.7

H298 (kcal/mol) = -65.56
S298 (cal/mol*K) = -10.93
G298 (kcal/mol) = -62.31

! Template reaction: Disproportionation ! Flux pairs: C4H6(91), C4H7(50); C3H4(41), C3H3(309); ! Estimated using template [Cs_rad;CH_d_Rrad] for rate rule [C_rad/H/NonDeC;Cd_Cdrad] ! Multiplied by reaction path degeneracy 2 C3H4(41)+C4H6(91)=C3H3(309)+C4H7(50) 2.277e+06 1.870 -1.110

1509.

⇔

Disproportionation

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+5.9	+6.2	+6.5	+6.7

H298 (kcal/mol) = -69.96
S298 (cal/mol*K) = -8.80
G298 (kcal/mol) = -67.34

! Template reaction: Disproportionation ! Flux pairs: C4H6(91), C4H7(50); C3H4(357), C3H3(309); ! Estimated using template [Cs_rad;CH_d_Rrad] for rate rule [C_rad/H/NonDeC;Cd_Cdrad] ! Multiplied by reaction path degeneracy 2 C4H6(91)+C3H4(357)=C3H3(309)+C4H7(50) 2.277e+06 1.870 -1.110

1510.

⇔

H_Abstraction

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+0.9	+3.4	+4.5	+5.2

Arrhenius(A=(0.00315,'cm^3/(mol*s)'), n=4.34, Ea=(22.1752,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [C/H3/Ct;C_rad/H/NonDeC] Multiplied by reaction path degeneracy 3""")

H298 (kcal/mol) = -16.60
S298 (cal/mol*K) = -4.21
G298 (kcal/mol) = -15.34

! Template reaction: H_Abstraction ! Flux pairs: C4H6(91), C4H7(50); C#CC(38), C3H3(309); ! Exact match found for rate rule [C/H3/Ct;C_rad/H/NonDeC] ! Multiplied by reaction path degeneracy 3 C#CC(38)+C4H6(91)=C3H3(309)+C4H7(50) 3.150e-03 4.340 5.300

1511.

⇔

H_Abstraction

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+6.3	+6.3	+6.3	+6.3

Arrhenius(A=(1.806e+12,'cm^3/(mol*s)','*|/',3), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Estimated using template [C/H3/Cs;Ct_rad] for rate rule [C/H3/Cs\TwoNonDe;Ct_rad/Ct] Multiplied by reaction path degeneracy 3""")

H298 (kcal/mol) = -2.64
S298 (cal/mol*K) = 3.45
G298 (kcal/mol) = -3.67

! Template reaction: H_Abstraction ! Flux pairs: CC1CC1(93), C4H7(50); C3H2(525), C3H3(309); ! Estimated using template [C/H3/Cs;Ct_rad] for rate rule [C/H3/Cs\TwoNonDe;Ct_rad/Ct] ! Multiplied by reaction path degeneracy 3 C3H2(525)+CC1CC1(93)=C3H3(309)+C4H7(50) 1.806e+12 0.000 0.000

1512.

⇔

R_Addition_MultipleBond

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+1.7	+3.9	+4.8	+5.3

Arrhenius(A=(0.0123295,'m^3/(mol*s)'), n=2.41, Ea=(27.4389,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [Ct_Ct;CsJ-CsHH]""")

H298 (kcal/mol) = -30.14
S298 (cal/mol*K) = -36.40
G298 (kcal/mol) = -19.29

! Template reaction: R_Addition_MultipleBond ! Flux pairs: C4H7(50), C7H10(575); C3H3(309), C7H10(575); ! Estimated using an average for rate rule [Ct_Ct;CsJ-CsHH] C3H3(309)+C4H7(50)=C7H10(575) 1.233e+04 2.410 6.558

1513.

⇔

R_Addition_MultipleBond

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+1.7	+3.9	+4.8	+5.3

Arrhenius(A=(0.0123295,'m^3/(mol*s)'), n=2.41, Ea=(27.4389,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [Ct_Ct;CsJ-CsHH]""")

H298 (kcal/mol) = -25.16
S298 (cal/mol*K) = -37.49
G298 (kcal/mol) = -13.99

! Template reaction: R_Addition_MultipleBond ! Flux pairs: C4H7(50), C7H10(576); C3H3(309), C7H10(576); ! Estimated using an average for rate rule [Ct_Ct;CsJ-CsHH] C3H3(309)+C4H7(50)=C7H10(576) 1.233e+04 2.410 6.558

1514.

⇔

R_Recombination

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+7.2	+7.2	+7.2	+7.2

Arrhenius(A=(1.53542e+07,'m^3/(mol*s)'), n=0, Ea=(-0.27196,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [C_rad/H2/Cs;C_pri_rad] for rate rule [C_rad/H2/Cs;C_rad/H2/Ct]""")

H298 (kcal/mol) = -75.55
S298 (cal/mol*K) = -40.75
G298 (kcal/mol) = -63.41

! Template reaction: R_Recombination ! Flux pairs: C4H7(50), C7H10(577); C3H3(309), C7H10(577); ! Estimated using template [C_rad/H2/Cs;C_pri_rad] for rate rule [C_rad/H2/Cs;C_rad/H2/Ct] C3H3(309)+C4H7(50)=C7H10(577) 1.535e+13 0.000 -0.065

1515.

⇔

Disproportionation

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+5.9	+5.9	+5.9	+5.9

Arrhenius(A=(8.43e+11,'cm^3/(mol*s)','*|/',4), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""Exact match found for rate rule [Cd_pri_rad;C/H/NdNd_Csrad]""")

H298 (kcal/mol) = -41.42
S298 (cal/mol*K) = -7.25
G298 (kcal/mol) = -39.26

! Template reaction: Disproportionation ! Flux pairs: C4H7(50), C4H6(87); C3H3(309), C3H4(356); ! Exact match found for rate rule [Cd_pri_rad;C/H/NdNd_Csrad] C3H3(309)+C4H7(50)=C4H6(87)+C3H4(356) 8.430e+11 0.000 0.000

1516.

⇔

Disproportionation

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+6.9	+6.7	+6.6	+6.5

H298 (kcal/mol) = -92.96
S298 (cal/mol*K) = -11.94
G298 (kcal/mol) = -89.40

! Template reaction: Disproportionation ! Flux pairs: C4H6(91), C4H7(50); C3H4(42), C3H3(309); ! Estimated using template [C_rad/H/NonDeC;Cmethyl_Rrad] for rate rule [C_rad/H/NonDeC;Cmethyl_Cdrad] ! Multiplied by reaction path degeneracy 3 C3H4(42)+C4H6(91)=C3H3(309)+C4H7(50) 6.330e+14 -0.700 0.000

1517.

⇔

H_Abstraction

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+1.6	+4.2	+5.4	+6.1

Arrhenius(A=(0.02524,'cm^3/(mol*s)'), n=4.34, Ea=(23.8488,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [Cd_Cdd/H2;C_rad/H/NonDeC] Multiplied by reaction path degeneracy 4""")

H298 (kcal/mol) = -19.04
S298 (cal/mol*K) = -3.40
G298 (kcal/mol) = -18.03

! Template reaction: H_Abstraction ! Flux pairs: C4H6(91), C4H7(50); C3H4(356), C3H3(309); ! Exact match found for rate rule [Cd_Cdd/H2;C_rad/H/NonDeC] ! Multiplied by reaction path degeneracy 4 C4H6(91)+C3H4(356)=C3H3(309)+C4H7(50) 2.524e-02 4.340 5.700

1518.

⇔

H_Abstraction

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+1.2	+3.8	+5.0	+5.7

H298 (kcal/mol) = -10.06
S298 (cal/mol*K) = -0.87
G298 (kcal/mol) = -9.80

! Template reaction: H_Abstraction ! Flux pairs: C4H7(50), CC1CC1(93); C3H3(309), C3H2(526); ! Exact match found for rate rule [Cd_Cdd/H2;C_rad/H2/Cs] ! Multiplied by reaction path degeneracy 2 C3H3(309)+C4H7(50)=C3H2(526)+CC1CC1(93) 1.090e-02 4.340 5.900

1519.

⇔

R_Addition_MultipleBond

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+0.3	+2.6	+3.6	+4.2

Arrhenius(A=(0.00107458,'m^3/(mol*s)'), n=2.41, Ea=(31.3172,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [Cds_Cdd;CsJ-CsHH]""")

H298 (kcal/mol) = 0.78
S298 (cal/mol*K) = -33.52
G298 (kcal/mol) = 10.77

! Template reaction: R_Addition_MultipleBond ! Flux pairs: C4H7(50), C7H10(578); C3H3(309), C7H10(578); ! Estimated using an average for rate rule [Cds_Cdd;CsJ-CsHH] C3H3(309)+C4H7(50)=C7H10(578) 1.075e+03 2.410 7.485

1520.

⇔

R_Recombination

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+7.1	+7.1	+7.1	+7.1

H298 (kcal/mol) = -76.08
S298 (cal/mol*K) = -40.14
G298 (kcal/mol) = -64.12

! Template reaction: R_Recombination ! Flux pairs: C4H7(50), C7H10(579); C3H3(309), C7H10(579); ! Estimated using average of templates [Cs_rad;Cd_allenic] + [C_rad/H2/Cs;Y_rad] for rate rule [C_rad/H2/Cs;Cd_allenic] C3H3(309)+C4H7(50)=C7H10(579) 5.426e+12 0.097 -0.140

1521.

⇔

Disproportionation

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+6.4	+6.8	+7.0	+7.2

H298 (kcal/mol) = -70.76
S298 (cal/mol*K) = -9.18
G298 (kcal/mol) = -68.03

! Template reaction: Disproportionation ! Flux pairs: C4H5(36), C3H3(309); C3H4(41), C4H6(30); ! Estimated using template [Y_rad;CH_d_Rrad] for rate rule [Cd_pri_rad;Cd_Cdrad] ! Multiplied by reaction path degeneracy 2 C4H5(36)+C3H4(41)=C4H6(30)+C3H3(309) 6.447e+06 1.902 -1.131

1522.

⇔

Disproportionation

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+6.4	+6.8	+7.0	+7.2

H298 (kcal/mol) = -75.16
S298 (cal/mol*K) = -7.06
G298 (kcal/mol) = -73.06

! Template reaction: Disproportionation ! Flux pairs: C4H5(36), C3H3(309); C3H4(357), C4H6(30); ! Estimated using template [Y_rad;CH_d_Rrad] for rate rule [Cd_pri_rad;Cd_Cdrad] ! Multiplied by reaction path degeneracy 2 C4H5(36)+C3H4(357)=C4H6(30)+C3H3(309) 6.447e+06 1.902 -1.131

1523.

⇔

H_Abstraction

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+0.1	+3.2	+4.6	+5.4

Arrhenius(A=(0.00957,'cm^3/(mol*s)'), n=4.34, Ea=(34.7272,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [C/H3/Ct;Cd_rad/Cd] Multiplied by reaction path degeneracy 3""")

H298 (kcal/mol) = -10.40
S298 (cal/mol*K) = -1.79
G298 (kcal/mol) = -9.87

! Template reaction: H_Abstraction ! Flux pairs: C4H5(106), C4H6(30); C#CC(38), C3H3(309); ! Exact match found for rate rule [C/H3/Ct;Cd_rad/Cd] ! Multiplied by reaction path degeneracy 3 C#CC(38)+C4H5(106)=C4H6(30)+C3H3(309) 9.570e-03 4.340 8.300

1524.

⇔

H_Abstraction

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+3.8	+5.2	+6.0	+6.6

Arrhenius(A=(0.02076,'cm^3/(mol*s)'), n=4.34, Ea=(2.5104,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [C/H3/Ct;Cd_pri_rad] Multiplied by reaction path degeneracy 3""")

H298 (kcal/mol) = -21.80
S298 (cal/mol*K) = -2.47
G298 (kcal/mol) = -21.06

! Template reaction: H_Abstraction ! Flux pairs: C4H5(36), C4H6(30); C#CC(38), C3H3(309); ! Exact match found for rate rule [C/H3/Ct;Cd_pri_rad] ! Multiplied by reaction path degeneracy 3 C4H5(36)+C#CC(38)=C4H6(30)+C3H3(309) 2.076e-02 4.340 0.600

1525.

⇔

R_Addition_MultipleBond

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	-0.1	+3.0	+4.2	+4.9

Arrhenius(A=(11960,'cm^3/(mol*s)'), n=2.41, Ea=(45.1035,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [Cds-CdH_Cds-HH;CsJ-CtHH] Multiplied by reaction path degeneracy 2""")

H298 (kcal/mol) = -5.74
S298 (cal/mol*K) = -28.99
G298 (kcal/mol) = 2.90

! Template reaction: R_Addition_MultipleBond ! Flux pairs: C4H6(30), C7H9(580); C3H3(309), C7H9(580); ! Exact match found for rate rule [Cds-CdH_Cds-HH;CsJ-CtHH] ! Multiplied by reaction path degeneracy 2 C4H6(30)+C3H3(309)=C7H9(580) 1.196e+04 2.410 10.780

1526.

⇔

R_Addition_MultipleBond

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+2.1	+4.2	+5.1	+5.6

Arrhenius(A=(21400,'cm^3/(mol*s)'), n=2.41, Ea=(26.1082,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [Cds-HH_Cds-CdH;CsJ-CtHH] Multiplied by reaction path degeneracy 2""")

H298 (kcal/mol) = -19.59
S298 (cal/mol*K) = -32.61
G298 (kcal/mol) = -9.87

! Template reaction: R_Addition_MultipleBond ! Flux pairs: C4H6(30), C7H9(581); C3H3(309), C7H9(581); ! Exact match found for rate rule [Cds-HH_Cds-CdH;CsJ-CtHH] ! Multiplied by reaction path degeneracy 2 C4H6(30)+C3H3(309)=C7H9(581) 2.140e+04 2.410 6.240

1527.

⇔

1,4_Linear_birad_scission

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+13.0	+13.0	+13.0	+13.0

Arrhenius(A=(1e+13,'s^-1'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [RJJ] Multiplied by reaction path degeneracy 2""")

H298 (kcal/mol) = -31.10
S298 (cal/mol*K) = 29.34
G298 (kcal/mol) = -39.85

! Template reaction: 1,4_Linear_birad_scission ! Flux pairs: C7H9(582), C4H6(30); C7H9(582), C3H3(309); ! Exact match found for rate rule [RJJ] ! Multiplied by reaction path degeneracy 2 C7H9(582)=C4H6(30)+C3H3(309) 1.000e+13 0.000 0.000

1528.

⇔

1,4_Linear_birad_scission

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+13.3	+13.3	+13.3	+13.3

Arrhenius(A=(2e+13,'s^-1'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [RJJ] Multiplied by reaction path degeneracy 4""")

H298 (kcal/mol) = -26.12
S298 (cal/mol*K) = 28.24
G298 (kcal/mol) = -34.54

! Template reaction: 1,4_Linear_birad_scission ! Flux pairs: C7H9(583), C4H6(30); C7H9(583), C3H3(309); ! Exact match found for rate rule [RJJ] ! Multiplied by reaction path degeneracy 4 C7H9(583)=C4H6(30)+C3H3(309) 2.000e+13 0.000 0.000

1529.

⇔

1,4_Linear_birad_scission

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+13.0	+13.0	+13.0	+13.0

Arrhenius(A=(1e+13,'s^-1'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [RJJ] Multiplied by reaction path degeneracy 2""")

H298 (kcal/mol) = -44.86
S298 (cal/mol*K) = 27.46
G298 (kcal/mol) = -53.05

! Template reaction: 1,4_Linear_birad_scission ! Flux pairs: C7H9(584), C4H6(30); C7H9(584), C3H3(309); ! Exact match found for rate rule [RJJ] ! Multiplied by reaction path degeneracy 2 C7H9(584)=C4H6(30)+C3H3(309) 1.000e+13 0.000 0.000

1530.

⇔

1,4_Linear_birad_scission

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+13.3	+13.3	+13.3	+13.3

Arrhenius(A=(2e+13,'s^-1'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [RJJ] Multiplied by reaction path degeneracy 4""")

H298 (kcal/mol) = -39.88
S298 (cal/mol*K) = 26.36
G298 (kcal/mol) = -47.74

! Template reaction: 1,4_Linear_birad_scission ! Flux pairs: C7H9(585), C4H6(30); C7H9(585), C3H3(309); ! Exact match found for rate rule [RJJ] ! Multiplied by reaction path degeneracy 4 C7H9(585)=C4H6(30)+C3H3(309) 2.000e+13 0.000 0.000

1531.

⇔

Diels_alder_addition

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	-10.6	-3.5	-0.9	+0.5

H298 (kcal/mol) = -54.11
S298 (cal/mol*K) = -52.58
G298 (kcal/mol) = -38.44

! Template reaction: Diels_alder_addition ! Flux pairs: C4H6(30), C7H9(586); C3H3(309), C7H9(586); ! Estimated using an average for rate rule [diene_unsub_unsub_out;diene_in_2H;yne] ! Multiplied by reaction path degeneracy 4 C4H6(30)+C3H3(309)=C7H9(586) 4.880e-01 2.980 28.100

1532.

⇔

Disproportionation

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+6.8	+6.6	+6.4	+6.3

Arrhenius(A=(4.56e+14,'cm^3/(mol*s)','*|/',1.5), n=-0.7, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""Estimated using template [Cd_pri_rad;Cmethyl_Rrad] for rate rule [Cd_pri_rad;Cmethyl_Cdrad] Multiplied by reaction path degeneracy 3""")

H298 (kcal/mol) = -98.16
S298 (cal/mol*K) = -10.20
G298 (kcal/mol) = -95.12

! Template reaction: Disproportionation ! Flux pairs: C4H5(36), C3H3(309); C3H4(42), C4H6(30); ! Estimated using template [Cd_pri_rad;Cmethyl_Rrad] for rate rule [Cd_pri_rad;Cmethyl_Cdrad] ! Multiplied by reaction path degeneracy 3 C3H4(42)+C4H5(36)=C4H6(30)+C3H3(309) 4.560e+14 -0.700 0.000

1533.

⇔

Disproportionation

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+6.7	+6.7	+6.7	+6.7

Arrhenius(A=(4.84e+12,'cm^3/(mol*s)','*|/',3), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""Estimated using template [Cd_pri_rad;Cpri_Rrad] for rate rule [Cd_pri_rad;C/H2/De_Csrad] Multiplied by reaction path degeneracy 4""")

H298 (kcal/mol) = -61.74
S298 (cal/mol*K) = -13.27
G298 (kcal/mol) = -57.79

! Template reaction: Disproportionation ! Flux pairs: C3H2(526), C3H3(309); C4H7(28), C4H6(30); ! Estimated using template [Cd_pri_rad;Cpri_Rrad] for rate rule [Cd_pri_rad;C/H2/De_Csrad] ! Multiplied by reaction path degeneracy 4 C3H2(526)+C4H7(28)=C4H6(30)+C3H3(309) 4.840e+12 0.000 0.000

1534.

⇔

Disproportionation

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+7.1	+6.9	+6.7	+6.6

Arrhenius(A=(9.12e+14,'cm^3/(mol*s)','*|/',1.5), n=-0.7, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""Estimated using template [Cd_pri_rad;Cmethyl_Csrad] for rate rule [Cd_pri_rad;Cmethyl_Csrad/H/Cd] Multiplied by reaction path degeneracy 6""")

H298 (kcal/mol) = -45.73
S298 (cal/mol*K) = -6.89
G298 (kcal/mol) = -43.68

! Template reaction: Disproportionation ! Flux pairs: C3H2(526), C3H3(309); C4H7(52), C4H6(30); ! Estimated using template [Cd_pri_rad;Cmethyl_Csrad] for rate rule [Cd_pri_rad;Cmethyl_Csrad/H/Cd] ! Multiplied by reaction path degeneracy 6 C3H2(526)+C4H7(52)=C4H6(30)+C3H3(309) 9.120e+14 -0.700 0.000

1535.

⇔

H_Abstraction

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+0.8	+4.0	+5.4	+6.3

Arrhenius(A=(0.0772,'cm^3/(mol*s)'), n=4.34, Ea=(36.4008,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [Cd_Cdd/H2;Cd_rad/Cd] Multiplied by reaction path degeneracy 4""")

H298 (kcal/mol) = -12.84
S298 (cal/mol*K) = -0.98
G298 (kcal/mol) = -12.55

! Template reaction: H_Abstraction ! Flux pairs: C4H5(106), C4H6(30); C3H4(356), C3H3(309); ! Exact match found for rate rule [Cd_Cdd/H2;Cd_rad/Cd] ! Multiplied by reaction path degeneracy 4 C4H5(106)+C3H4(356)=C4H6(30)+C3H3(309) 7.720e-02 4.340 8.700

1536.

⇔

H_Abstraction

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+4.5	+6.0	+6.9	+7.4

Arrhenius(A=(0.1668,'cm^3/(mol*s)'), n=4.34, Ea=(4.184,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [Cd_Cdd/H2;Cd_pri_rad] Multiplied by reaction path degeneracy 4""")

H298 (kcal/mol) = -24.24
S298 (cal/mol*K) = -1.66
G298 (kcal/mol) = -23.75

! Template reaction: H_Abstraction ! Flux pairs: C4H5(36), C4H6(30); C3H4(356), C3H3(309); ! Exact match found for rate rule [Cd_Cdd/H2;Cd_pri_rad] ! Multiplied by reaction path degeneracy 4 C4H5(36)+C3H4(356)=C4H6(30)+C3H3(309) 1.668e-01 4.340 1.000

1537.

⇔

R_Addition_MultipleBond

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+2.7	+4.4	+5.1	+5.6

Arrhenius(A=(0.0115314,'m^3/(mol*s)'), n=2.41, Ea=(17.5648,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [Cds-CdH_Cds-HH;CJ] for rate rule [Cds-CdH_Cds-HH;CdsJ=Cdd] Multiplied by reaction path degeneracy 2""")

H298 (kcal/mol) = -6.06
S298 (cal/mol*K) = -30.10
G298 (kcal/mol) = 2.91

! Template reaction: R_Addition_MultipleBond ! Flux pairs: C4H6(30), C7H9(587); C3H3(309), C7H9(587); ! Estimated using template [Cds-CdH_Cds-HH;CJ] for rate rule [Cds-CdH_Cds-HH;CdsJ=Cdd] ! Multiplied by reaction path degeneracy 2 C4H6(30)+C3H3(309)=C7H9(587) 1.153e+04 2.410 4.198

1538.

⇔

R_Addition_MultipleBond

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+4.8	+5.6	+6.0	+6.3

Arrhenius(A=(0.0102291,'m^3/(mol*s)'), n=2.52167, Ea=(0.456882,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [Cds-HH_Cds-CdH;CJ] for rate rule [Cds-HH_Cds-CdH;CdsJ=Cdd] Multiplied by reaction path degeneracy 2""")

H298 (kcal/mol) = -19.82
S298 (cal/mol*K) = -31.98
G298 (kcal/mol) = -10.29

! Template reaction: R_Addition_MultipleBond ! Flux pairs: C4H6(30), C7H9(588); C3H3(309), C7H9(588); ! Estimated using template [Cds-HH_Cds-CdH;CJ] for rate rule [Cds-HH_Cds-CdH;CdsJ=Cdd] ! Multiplied by reaction path degeneracy 2 C4H6(30)+C3H3(309)=C7H9(588) 1.023e+04 2.522 0.109

1539.

⇔

1,4_Linear_birad_scission

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+13.0	+13.0	+13.0	+13.0

Arrhenius(A=(1e+13,'s^-1'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [RJJ] Multiplied by reaction path degeneracy 2""")

H298 (kcal/mol) = -56.74
S298 (cal/mol*K) = 25.38
G298 (kcal/mol) = -64.31

! Template reaction: 1,4_Linear_birad_scission ! Flux pairs: C7H9(589), C4H6(30); C7H9(589), C3H3(309); ! Exact match found for rate rule [RJJ] ! Multiplied by reaction path degeneracy 2 C7H9(589)=C4H6(30)+C3H3(309) 1.000e+13 0.000 0.000

1540.

⇔

1,4_Linear_birad_scission

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+13.0	+13.0	+13.0	+13.0

Arrhenius(A=(1e+13,'s^-1'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [RJJ] Multiplied by reaction path degeneracy 2""")

H298 (kcal/mol) = -70.59
S298 (cal/mol*K) = 21.76
G298 (kcal/mol) = -77.08

! Template reaction: 1,4_Linear_birad_scission ! Flux pairs: C7H9(590), C4H6(30); C7H9(590), C3H3(309); ! Exact match found for rate rule [RJJ] ! Multiplied by reaction path degeneracy 2 C7H9(590)=C4H6(30)+C3H3(309) 1.000e+13 0.000 0.000

1541.

⇔

Diels_alder_addition

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	-11.2	-4.0	-1.3	+0.1

Arrhenius(A=(0.354,'cm^3/(mol*s)'), n=2.94, Ea=(121.336,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [diene_unsub_unsub_out;diene_in_2H;allene_unsub] Multiplied by reaction path degeneracy 2""")

H298 (kcal/mol) = -28.51
S298 (cal/mol*K) = -46.01
G298 (kcal/mol) = -14.80

! Template reaction: Diels_alder_addition ! Flux pairs: C4H6(30), C7H9(591); C3H3(309), C7H9(591); ! Exact match found for rate rule [diene_unsub_unsub_out;diene_in_2H;allene_unsub] ! Multiplied by reaction path degeneracy 2 C4H6(30)+C3H3(309)=C7H9(591) 3.540e-01 2.940 29.000

1542.

⇔

Disproportionation

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+2.8	+4.1	+4.6	+4.8

Arrhenius(A=(285071,'m^3/(mol*s)'), n=0, Ea=(25.104,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [C_pri_rad;Cdpri_Csrad] for rate rule [C_rad/H2/Ct;Cdpri_Csrad]""")

H298 (kcal/mol) = -31.32
S298 (cal/mol*K) = -1.13
G298 (kcal/mol) = -30.99

! Template reaction: Disproportionation ! Flux pairs: C4H7(52), C4H6(140); C3H3(309), C#CC(38); ! Estimated using template [C_pri_rad;Cdpri_Csrad] for rate rule [C_rad/H2/Ct;Cdpri_Csrad] C3H3(309)+C4H7(52)=C#CC(38)+C4H6(140) 2.851e+11 0.000 6.000

1543.

⇔

Disproportionation

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+5.5	+5.8	+6.0	+6.1

H298 (kcal/mol) = -47.76
S298 (cal/mol*K) = -3.29
G298 (kcal/mol) = -46.78

! Template reaction: Disproportionation ! Flux pairs: C4H6(54), C3H3(309); C3H4(41), C4H7(52); ! Estimated using average of templates [Y_rad_birad_trirad_quadrad;Cd_Cdrad] + [Y_rad;CH_d_Rrad] for rate rule [Y_rad;Cd_Cdrad] ! Multiplied by reaction path degeneracy 2 C3H4(41)+C4H6(54)=C3H3(309)+C4H7(52) 1.295e+11 0.321 1.090

1544.

⇔

Disproportionation

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+5.5	+5.8	+6.0	+6.1

H298 (kcal/mol) = -52.16
S298 (cal/mol*K) = -1.16
G298 (kcal/mol) = -51.82

! Template reaction: Disproportionation ! Flux pairs: C4H6(54), C3H3(309); C3H4(357), C4H7(52); ! Estimated using average of templates [Y_rad_birad_trirad_quadrad;Cd_Cdrad] + [Y_rad;CH_d_Rrad] for rate rule [Y_rad;Cd_Cdrad] ! Multiplied by reaction path degeneracy 2 C4H6(54)+C3H4(357)=C3H3(309)+C4H7(52) 1.295e+11 0.321 1.090

1545.

⇔

Disproportionation

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+6.4	+6.8	+7.0	+7.2

H298 (kcal/mol) = -64.16
S298 (cal/mol*K) = -10.35
G298 (kcal/mol) = -61.08

! Template reaction: Disproportionation ! Flux pairs: C4H6(105), C3H3(309); C3H4(41), C4H7(52); ! Estimated using template [Y_rad;CH_d_Rrad] for rate rule [Cd_pri_rad;Cd_Cdrad] ! Multiplied by reaction path degeneracy 2 C3H4(41)+C4H6(105)=C3H3(309)+C4H7(52) 6.447e+06 1.902 -1.131

1546.

⇔

Disproportionation

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+6.4	+6.8	+7.0	+7.2

H298 (kcal/mol) = -68.56
S298 (cal/mol*K) = -8.23
G298 (kcal/mol) = -66.11

! Template reaction: Disproportionation ! Flux pairs: C4H6(105), C3H3(309); C3H4(357), C4H7(52); ! Estimated using template [Y_rad;CH_d_Rrad] for rate rule [Cd_pri_rad;Cd_Cdrad] ! Multiplied by reaction path degeneracy 2 C4H6(105)+C3H4(357)=C3H3(309)+C4H7(52) 6.447e+06 1.902 -1.131

1547.

⇔

H_Abstraction

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+3.8	+5.2	+6.0	+6.6

H298 (kcal/mol) = -15.20
S298 (cal/mol*K) = -3.64
G298 (kcal/mol) = -14.11

! Template reaction: H_Abstraction ! Flux pairs: C4H6(105), C4H7(52); C#CC(38), C3H3(309); ! Exact match found for rate rule [C/H3/Ct;Cd_pri_rad] ! Multiplied by reaction path degeneracy 3 C#CC(38)+C4H6(105)=C3H3(309)+C4H7(52) 2.076e-02 4.340 0.600

1548.

⇔

H_Abstraction

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	-0.0	+2.9	+4.2	+5.1

Arrhenius(A=(0.000508,'cm^3/(mol*s)'), n=4.59, Ea=(29.9574,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Estimated using template [C/H2/Cd\H_Cd\H2/Cs\H3;Y_rad] for rate rule [C/H2/Cd\H_Cd\H2/Cs\H3;Ct_rad/Ct] Multiplied by reaction path degeneracy 2""")

H298 (kcal/mol) = -18.65
S298 (cal/mol*K) = -3.24
G298 (kcal/mol) = -17.69

! Template reaction: H_Abstraction ! Flux pairs: C4H8(27), C4H7(52); C3H2(525), C3H3(309); ! Estimated using template [C/H2/Cd\H_Cd\H2/Cs\H3;Y_rad] for rate rule [C/H2/Cd\H_Cd\H2/Cs\H3;Ct_rad/Ct] ! Multiplied by reaction path degeneracy 2 C3H2(525)+C4H8(27)=C3H3(309)+C4H7(52) 5.080e-04 4.590 7.160

1549.

⇔

R_Addition_MultipleBond

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+0.2	+3.0	+4.1	+4.7

Arrhenius(A=(0.00645636,'m^3/(mol*s)'), n=2.41, Ea=(39.8231,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [Cds_Cds;CsJ-CtHH]""")

H298 (kcal/mol) = 4.21
S298 (cal/mol*K) = -26.90
G298 (kcal/mol) = 12.23

! Template reaction: R_Addition_MultipleBond ! Flux pairs: C4H7(52), C7H10(592); C3H3(309), C7H10(592); ! Estimated using an average for rate rule [Cds_Cds;CsJ-CtHH] C3H3(309)+C4H7(52)=C7H10(592) 6.456e+03 2.410 9.518

1550.

⇔

R_Addition_MultipleBond

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	-0.2	+2.9	+4.1	+4.8

Arrhenius(A=(0.00753657,'m^3/(mol*s)'), n=2.43222, Ea=(44.0926,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [Cd_R;CsJ-CtHH]""")

H298 (kcal/mol) = 3.00
S298 (cal/mol*K) = -22.35
G298 (kcal/mol) = 9.66

! Template reaction: R_Addition_MultipleBond ! Flux pairs: C4H7(52), C7H10(593); C3H3(309), C7H10(593); ! Estimated using an average for rate rule [Cd_R;CsJ-CtHH] C3H3(309)+C4H7(52)=C7H10(593) 7.537e+03 2.432 10.538

1551.

⇔

R_Addition_MultipleBond

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	-0.9	+2.7	+4.1	+4.9

Arrhenius(A=(0.0223169,'m^3/(mol*s)'), n=2.41, Ea=(55.1347,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [Ct_Ct;CsJ-CdCsH]""")

H298 (kcal/mol) = -15.91
S298 (cal/mol*K) = -34.12
G298 (kcal/mol) = -5.74

! Template reaction: R_Addition_MultipleBond ! Flux pairs: C4H7(52), C7H10(594); C3H3(309), C7H10(594); ! Estimated using an average for rate rule [Ct_Ct;CsJ-CdCsH] C3H3(309)+C4H7(52)=C7H10(594) 2.232e+04 2.410 13.178

1552.

⇔

R_Addition_MultipleBond

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	-0.9	+2.7	+4.1	+4.9

Arrhenius(A=(0.0223169,'m^3/(mol*s)'), n=2.41, Ea=(55.1347,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [Ct_Ct;CsJ-CdCsH]""")

H298 (kcal/mol) = -10.93
S298 (cal/mol*K) = -35.21
G298 (kcal/mol) = -0.44

! Template reaction: R_Addition_MultipleBond ! Flux pairs: C4H7(52), C7H10(595); C3H3(309), C7H10(595); ! Estimated using an average for rate rule [Ct_Ct;CsJ-CdCsH] C3H3(309)+C4H7(52)=C7H10(595) 2.232e+04 2.410 13.178

1553.

⇔

1,4_Linear_birad_scission

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+13.0	+13.0	+13.0	+13.0

Arrhenius(A=(1e+13,'s^-1'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [RJJ] Multiplied by reaction path degeneracy 2""")

H298 (kcal/mol) = -53.39
S298 (cal/mol*K) = 19.09
G298 (kcal/mol) = -59.08

! Template reaction: 1,4_Linear_birad_scission ! Flux pairs: C7H10(596), C4H7(52); C7H10(596), C3H3(309); ! Exact match found for rate rule [RJJ] ! Multiplied by reaction path degeneracy 2 C7H10(596)=C3H3(309)+C4H7(52) 1.000e+13 0.000 0.000

1554.

⇔

1,4_Linear_birad_scission

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+13.3	+13.3	+13.3	+13.3

Arrhenius(A=(2e+13,'s^-1'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [RJJ] Multiplied by reaction path degeneracy 4""")

H298 (kcal/mol) = -48.41
S298 (cal/mol*K) = 18.00
G298 (kcal/mol) = -53.78

! Template reaction: 1,4_Linear_birad_scission ! Flux pairs: C7H10(597), C4H7(52); C7H10(597), C3H3(309); ! Exact match found for rate rule [RJJ] ! Multiplied by reaction path degeneracy 4 C7H10(597)=C3H3(309)+C4H7(52) 2.000e+13 0.000 0.000

1555.

⇔

1,4_Linear_birad_scission

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+13.3	+13.3	+13.3	+13.3

Arrhenius(A=(2e+13,'s^-1'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [RJJ] Multiplied by reaction path degeneracy 4""")

H298 (kcal/mol) = -54.05
S298 (cal/mol*K) = 23.65
G298 (kcal/mol) = -61.10

! Template reaction: 1,4_Linear_birad_scission ! Flux pairs: C7H10(598), C4H7(52); C7H10(598), C3H3(309); ! Exact match found for rate rule [RJJ] ! Multiplied by reaction path degeneracy 4 C7H10(598)=C3H3(309)+C4H7(52) 2.000e+13 0.000 0.000

1556.

⇔

1,4_Linear_birad_scission

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+13.6	+13.6	+13.6	+13.6

Arrhenius(A=(4e+13,'s^-1'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [RJJ] Multiplied by reaction path degeneracy 8""")

H298 (kcal/mol) = -50.07
S298 (cal/mol*K) = 22.55
G298 (kcal/mol) = -56.79

! Template reaction: 1,4_Linear_birad_scission ! Flux pairs: C7H10(599), C4H7(52); C7H10(599), C3H3(309); ! Exact match found for rate rule [RJJ] ! Multiplied by reaction path degeneracy 8 C7H10(599)=C3H3(309)+C4H7(52) 4.000e+13 0.000 0.000

1557.

⇔

R_Recombination

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+7.3	+7.2	+7.2	+7.1

Arrhenius(A=(1.18266e+08,'m^3/(mol*s)'), n=-0.285, Ea=(0.259408,'kJ/mol'), T0=(1,'K'), comment="""Estimated using average of templates [C_sec_rad;C_pri_rad] + [C_rad/H/OneDeC;Y_rad] for rate rule [C_rad/H/CdCs;C_rad/H2/Ct]""")

H298 (kcal/mol) = -61.53
S298 (cal/mol*K) = -36.75
G298 (kcal/mol) = -50.58

! Template reaction: R_Recombination ! Flux pairs: C4H7(52), C7H10(600); C3H3(309), C7H10(600); ! Estimated using average of templates [C_sec_rad;C_pri_rad] + [C_rad/H/OneDeC;Y_rad] for rate rule [C_rad/H/CdCs;C_rad/H2/Ct] C3H3(309)+C4H7(52)=C7H10(600) 1.183e+14 -0.285 0.062

1558.

⇔

Disproportionation

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+3.8	+5.1	+5.5	+5.7

Arrhenius(A=(2.41e+12,'cm^3/(mol*s)','*|/',3), n=0, Ea=(25.104,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""Exact match found for rate rule [Cd_pri_rad;Cdpri_Csrad]""")

H298 (kcal/mol) = -28.88
S298 (cal/mol*K) = -1.94
G298 (kcal/mol) = -28.31

! Template reaction: Disproportionation ! Flux pairs: C4H7(52), C4H6(140); C3H3(309), C3H4(356); ! Exact match found for rate rule [Cd_pri_rad;Cdpri_Csrad] C3H3(309)+C4H7(52)=C3H4(356)+C4H6(140) 2.410e+12 0.000 6.000

1559.

⇔

Disproportionation

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+7.0	+7.0	+7.0	+7.0

H298 (kcal/mol) = -75.16
S298 (cal/mol*K) = -4.30
G298 (kcal/mol) = -73.88

! Template reaction: Disproportionation ! Flux pairs: C4H6(54), C3H3(309); C3H4(42), C4H7(52); ! Estimated using template [Y_rad;Cmethyl_Rrad] for rate rule [Y_rad;Cmethyl_Cdrad] ! Multiplied by reaction path degeneracy 3 C3H4(42)+C4H6(54)=C3H3(309)+C4H7(52) 1.608e+12 0.246 -0.224

1560.

⇔

Disproportionation

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+6.8	+6.6	+6.4	+6.3

Arrhenius(A=(4.56e+14,'cm^3/(mol*s)','*|/',1.5), n=-0.7, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""Estimated using template [Cd_pri_rad;Cmethyl_Rrad] for rate rule [Cd_pri_rad;Cmethyl_Cdrad] Multiplied by reaction path degeneracy 3""")

H298 (kcal/mol) = -91.56
S298 (cal/mol*K) = -11.37
G298 (kcal/mol) = -88.18

! Template reaction: Disproportionation ! Flux pairs: C4H6(105), C3H3(309); C3H4(42), C4H7(52); ! Estimated using template [Cd_pri_rad;Cmethyl_Rrad] for rate rule [Cd_pri_rad;Cmethyl_Cdrad] ! Multiplied by reaction path degeneracy 3 C3H4(42)+C4H6(105)=C3H3(309)+C4H7(52) 4.560e+14 -0.700 0.000

1561.

⇔

Disproportionation

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+6.8	+7.0	+7.1	+7.1

Arrhenius(A=(5.16771e+07,'m^3/(mol*s)'), n=-0.14, Ea=(5.0208,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [Cd_pri_rad;XH_s_Rrad] Multiplied by reaction path degeneracy 8""")

H298 (kcal/mol) = -71.14
S298 (cal/mol*K) = -16.05
G298 (kcal/mol) = -66.36

! Template reaction: Disproportionation ! Flux pairs: C3H2(526), C3H3(309); C4H8(57), C4H7(52); ! Estimated using an average for rate rule [Cd_pri_rad;XH_s_Rrad] ! Multiplied by reaction path degeneracy 8 C3H2(526)+C4H8(57)=C3H3(309)+C4H7(52) 5.168e+13 -0.140 1.200

1562.

⇔

Disproportionation

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+7.4	+7.2	+7.0	+7.0

Arrhenius(A=(1.824e+15,'cm^3/(mol*s)','*|/',1.5), n=-0.7, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""Exact match found for rate rule [Cd_pri_rad;Cmethyl_Csrad] Multiplied by reaction path degeneracy 12""")

H298 (kcal/mol) = -68.49
S298 (cal/mol*K) = -16.39
G298 (kcal/mol) = -63.61

! Template reaction: Disproportionation ! Flux pairs: C3H2(526), C3H3(309); C4H8(144), C4H7(52); ! Exact match found for rate rule [Cd_pri_rad;Cmethyl_Csrad] ! Multiplied by reaction path degeneracy 12 C3H2(526)+C4H8(144)=C3H3(309)+C4H7(52) 1.824e+15 -0.700 0.000

1563.

⇔

H_Abstraction

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+4.5	+6.0	+6.9	+7.4

H298 (kcal/mol) = -17.64
S298 (cal/mol*K) = -2.83
G298 (kcal/mol) = -16.80

! Template reaction: H_Abstraction ! Flux pairs: C4H6(105), C4H7(52); C3H4(356), C3H3(309); ! Exact match found for rate rule [Cd_Cdd/H2;Cd_pri_rad] ! Multiplied by reaction path degeneracy 4 C4H6(105)+C3H4(356)=C3H3(309)+C4H7(52) 1.668e-01 4.340 1.000

1564.

⇔

H_Abstraction

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	-2.4	+2.2	+4.1	+5.2

Arrhenius(A=(0.0338,'cm^3/(mol*s)'), n=4.34, Ea=(63.5968,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [Cd_Cdd/H2;C_rad/H/CdCs] Multiplied by reaction path degeneracy 2""")

H298 (kcal/mol) = 5.95
S298 (cal/mol*K) = 5.82
G298 (kcal/mol) = 4.22

! Template reaction: H_Abstraction ! Flux pairs: C4H7(52), C4H8(27); C3H3(309), C3H2(526); ! Exact match found for rate rule [Cd_Cdd/H2;C_rad/H/CdCs] ! Multiplied by reaction path degeneracy 2 C3H3(309)+C4H7(52)=C3H2(526)+C4H8(27) 3.380e-02 4.340 15.200

1565.

⇔

R_Addition_MultipleBond

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	-3.5	+0.3	+1.8	+2.7

Arrhenius(A=(1.04,'cm^3/(mol*s)'), n=3.05, Ea=(54.8104,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Estimated using an average for rate rule [Cds_Cds;CdsJ=Cdd]""")

H298 (kcal/mol) = 3.13
S298 (cal/mol*K) = -26.29
G298 (kcal/mol) = 10.97

! Template reaction: R_Addition_MultipleBond ! Flux pairs: C4H7(52), C7H10(601); C3H3(309), C7H10(601); ! Estimated using an average for rate rule [Cds_Cds;CdsJ=Cdd] C3H3(309)+C4H7(52)=C7H10(601) 1.040e+00 3.050 13.100

1566.

⇔

R_Addition_MultipleBond

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	-3.5	+0.3	+1.8	+2.7

Arrhenius(A=(1.04e-06,'m^3/(mol*s)'), n=3.05, Ea=(54.8104,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [Cd_R;CdsJ=Cdd]""")

H298 (kcal/mol) = 2.47
S298 (cal/mol*K) = -21.74
G298 (kcal/mol) = 8.95

! Template reaction: R_Addition_MultipleBond ! Flux pairs: C4H7(52), C7H10(602); C3H3(309), C7H10(602); ! Estimated using an average for rate rule [Cd_R;CdsJ=Cdd] C3H3(309)+C4H7(52)=C7H10(602) 1.040e+00 3.050 13.100

1567.

⇔

R_Addition_MultipleBond

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	-3.2	+1.0	+2.6	+3.5

Arrhenius(A=(0.00194625,'m^3/(mol*s)'), n=2.41, Ea=(66.8077,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [Cds_Cdd;CsJ-CdCsH] Ea raised from 61.9 to 66.8 kJ/mol to match endothermicity of reaction.""")

H298 (kcal/mol) = 14.80
S298 (cal/mol*K) = -29.52
G298 (kcal/mol) = 23.60

! Template reaction: R_Addition_MultipleBond ! Flux pairs: C4H7(52), C7H10(603); C3H3(309), C7H10(603); ! Estimated using an average for rate rule [Cds_Cdd;CsJ-CdCsH] ! Ea raised from 61.9 to 66.8 kJ/mol to match endothermicity of reaction. C3H3(309)+C4H7(52)=C7H10(603) 1.946e+03 2.410 15.967

1568.

⇔

1,4_Linear_birad_scission

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+13.0	+13.0	+13.0	+13.0

Arrhenius(A=(1e+13,'s^-1'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [RJJ] Multiplied by reaction path degeneracy 2""")

H298 (kcal/mol) = -79.33
S298 (cal/mol*K) = 15.12
G298 (kcal/mol) = -83.84

! Template reaction: 1,4_Linear_birad_scission ! Flux pairs: C7H10(604), C4H7(52); C7H10(604), C3H3(309); ! Exact match found for rate rule [RJJ] ! Multiplied by reaction path degeneracy 2 C7H10(604)=C3H3(309)+C4H7(52) 1.000e+13 0.000 0.000

1569.

⇔

1,4_Linear_birad_scission

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+13.3	+13.3	+13.3	+13.3

Arrhenius(A=(2e+13,'s^-1'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [RJJ] Multiplied by reaction path degeneracy 4""")

H298 (kcal/mol) = -80.54
S298 (cal/mol*K) = 19.67
G298 (kcal/mol) = -86.41

! Template reaction: 1,4_Linear_birad_scission ! Flux pairs: C7H10(605), C4H7(52); C7H10(605), C3H3(309); ! Exact match found for rate rule [RJJ] ! Multiplied by reaction path degeneracy 4 C7H10(605)=C3H3(309)+C4H7(52) 2.000e+13 0.000 0.000

1570.

⇔

R_Recombination

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+7.9	+8.0	+8.0	+8.0

H298 (kcal/mol) = -61.85
S298 (cal/mol*K) = -37.86
G298 (kcal/mol) = -50.57

! Template reaction: R_Recombination ! Flux pairs: C4H7(52), C7H10(606); C3H3(309), C7H10(606); ! Estimated using template [C_rad/H/OneDeC;Y_rad] for rate rule [C_rad/H/CdCs;Cd_allenic] C3H3(309)+C4H7(52)=C7H10(606) 2.920e+13 0.180 0.124

1571.

⇔

H_Abstraction

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+3.6	+5.0	+5.8	+6.4

Arrhenius(A=(0.01173,'cm^3/(mol*s)'), n=4.34, Ea=(1.6736,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [C/H3/Ct;Cd_rad/NonDeC] Multiplied by reaction path degeneracy 3""")

H298 (kcal/mol) = -19.60
S298 (cal/mol*K) = -1.51
G298 (kcal/mol) = -19.15

! Template reaction: H_Abstraction ! Flux pairs: C4H6(143), C4H7(52); C#CC(38), C3H3(309); ! Exact match found for rate rule [C/H3/Ct;Cd_rad/NonDeC] ! Multiplied by reaction path degeneracy 3 C#CC(38)+C4H6(143)=C3H3(309)+C4H7(52) 1.173e-02 4.340 0.400

1572.

⇔

H_Abstraction

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+2.9	+5.2	+6.3	+7.0

H298 (kcal/mol) = -15.54
S298 (cal/mol*K) = -0.65
G298 (kcal/mol) = -15.35

! Template reaction: H_Abstraction ! Flux pairs: C4H8(43), C4H7(52); C3H2(525), C3H3(309); ! Estimated using template [C/H3/Cd\H_Cd\H\Cs;Y_rad] for rate rule [C/H3/Cd\H_Cd\H\Cs;Ct_rad/Ct] ! Multiplied by reaction path degeneracy 6 C4H8(43)+C3H2(525)=C3H3(309)+C4H7(52) 5.838e+00 3.867 5.322

1573.

⇔

R_Addition_MultipleBond

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	-0.2	+2.9	+4.1	+4.8

Arrhenius(A=(0.00753657,'m^3/(mol*s)'), n=2.43222, Ea=(44.0926,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [Cd_R;CsJ-CtHH]""")

H298 (kcal/mol) = 4.21
S298 (cal/mol*K) = -27.20
G298 (kcal/mol) = 12.32

! Template reaction: R_Addition_MultipleBond ! Flux pairs: C4H7(52), C7H10(607); C3H3(309), C7H10(607); ! Estimated using an average for rate rule [Cd_R;CsJ-CtHH] C3H3(309)+C4H7(52)=C7H10(607) 7.537e+03 2.432 10.538

1574.

⇔

R_Addition_MultipleBond

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	-0.2	+3.4	+4.8	+5.5

Arrhenius(A=(0.152491,'m^3/(mol*s)'), n=2.36444, Ea=(55.23,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [Ct_Ct;CsJ-CdHH]""")

H298 (kcal/mol) = -16.77
S298 (cal/mol*K) = -30.53
G298 (kcal/mol) = -7.67

! Template reaction: R_Addition_MultipleBond ! Flux pairs: C4H7(52), C7H10(608); C3H3(309), C7H10(608); ! Estimated using an average for rate rule [Ct_Ct;CsJ-CdHH] C3H3(309)+C4H7(52)=C7H10(608) 1.525e+05 2.364 13.200

1575.

⇔

R_Addition_MultipleBond

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	-0.2	+3.4	+4.8	+5.5

Arrhenius(A=(0.152491,'m^3/(mol*s)'), n=2.36444, Ea=(55.23,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [Ct_Ct;CsJ-CdHH]""")

H298 (kcal/mol) = -11.79
S298 (cal/mol*K) = -31.62
G298 (kcal/mol) = -2.37

! Template reaction: R_Addition_MultipleBond ! Flux pairs: C4H7(52), C7H10(609); C3H3(309), C7H10(609); ! Estimated using an average for rate rule [Ct_Ct;CsJ-CdHH] C3H3(309)+C4H7(52)=C7H10(609) 1.525e+05 2.364 13.200

1576.

⇔

1,4_Linear_birad_scission

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+13.0	+13.0	+13.0	+13.0

Arrhenius(A=(1e+13,'s^-1'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [RJJ] Multiplied by reaction path degeneracy 2""")

H298 (kcal/mol) = -54.05
S298 (cal/mol*K) = 23.95
G298 (kcal/mol) = -61.19

! Template reaction: 1,4_Linear_birad_scission ! Flux pairs: C7H10(610), C4H7(52); C7H10(610), C3H3(309); ! Exact match found for rate rule [RJJ] ! Multiplied by reaction path degeneracy 2 C7H10(610)=C3H3(309)+C4H7(52) 1.000e+13 0.000 0.000

1577.

⇔

1,4_Linear_birad_scission

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+13.3	+13.3	+13.3	+13.3

Arrhenius(A=(2e+13,'s^-1'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [RJJ] Multiplied by reaction path degeneracy 4""")

H298 (kcal/mol) = -50.07
S298 (cal/mol*K) = 22.85
G298 (kcal/mol) = -56.88

! Template reaction: 1,4_Linear_birad_scission ! Flux pairs: C7H10(611), C4H7(52); C7H10(611), C3H3(309); ! Exact match found for rate rule [RJJ] ! Multiplied by reaction path degeneracy 4 C7H10(611)=C3H3(309)+C4H7(52) 2.000e+13 0.000 0.000

1578.

⇔

R_Recombination

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+7.2	+7.2	+7.2	+7.2

Arrhenius(A=(1.44603e+07,'m^3/(mol*s)'), n=0, Ea=(-0.81588,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [C_rad/H2/Cd;C_pri_rad] for rate rule [C_rad/H2/Cd;C_rad/H2/Ct]""")

H298 (kcal/mol) = -62.48
S298 (cal/mol*K) = -34.90
G298 (kcal/mol) = -52.09

! Template reaction: R_Recombination ! Flux pairs: C4H7(52), C7H10(612); C3H3(309), C7H10(612); ! Estimated using template [C_rad/H2/Cd;C_pri_rad] for rate rule [C_rad/H2/Cd;C_rad/H2/Ct] C3H3(309)+C4H7(52)=C7H10(612) 1.446e+13 0.000 -0.195

1579.

⇔

Disproportionation

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+6.7	+6.7	+6.7	+6.7

H298 (kcal/mol) = -71.14
S298 (cal/mol*K) = -16.05
G298 (kcal/mol) = -66.36

! Template reaction: Disproportionation ! Flux pairs: C3H2(526), C3H3(309); C4H8(145), C4H7(52); ! Exact match found for rate rule [Cd_pri_rad;C/H2/Nd_Csrad] ! Multiplied by reaction path degeneracy 4 C3H2(526)+C4H8(145)=C3H3(309)+C4H7(52) 4.840e+12 0.000 0.000

1580.

⇔

H_Abstraction

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+4.3	+5.8	+6.6	+7.2

Arrhenius(A=(0.0944,'cm^3/(mol*s)'), n=4.34, Ea=(3.3472,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [Cd_Cdd/H2;Cd_rad/NonDeC] Multiplied by reaction path degeneracy 4""")

H298 (kcal/mol) = -22.04
S298 (cal/mol*K) = -0.70
G298 (kcal/mol) = -21.83

! Template reaction: H_Abstraction ! Flux pairs: C4H6(143), C4H7(52); C3H4(356), C3H3(309); ! Exact match found for rate rule [Cd_Cdd/H2;Cd_rad/NonDeC] ! Multiplied by reaction path degeneracy 4 C3H4(356)+C4H6(143)=C3H3(309)+C4H7(52) 9.440e-02 4.340 0.800

1581.

⇔

H_Abstraction

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	-0.8	+2.9	+4.5	+5.4

Arrhenius(A=(0.01968,'cm^3/(mol*s)'), n=4.34, Ea=(45.6056,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Estimated using template [C/H3/Cd;Cd_Cdd_rad/H] for rate rule [C/H3/Cd\H_Cd\H\Cs;Cd_Cdd_rad/H] Multiplied by reaction path degeneracy 12""")

H298 (kcal/mol) = -2.84
S298 (cal/mol*K) = -3.23
G298 (kcal/mol) = -1.88

! Template reaction: H_Abstraction ! Flux pairs: C4H8(43), C4H7(52); C3H2(526), C3H3(309); ! Estimated using template [C/H3/Cd;Cd_Cdd_rad/H] for rate rule [C/H3/Cd\H_Cd\H\Cs;Cd_Cdd_rad/H] ! Multiplied by reaction path degeneracy 12 C4H8(43)+C3H2(526)=C3H3(309)+C4H7(52) 1.968e-02 4.340 10.900

1582.

⇔

R_Addition_MultipleBond

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	-3.5	+0.3	+1.8	+2.7

Arrhenius(A=(1.04e-06,'m^3/(mol*s)'), n=3.05, Ea=(54.8104,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [Cd_R;CdsJ=Cdd]""")

H298 (kcal/mol) = 3.13
S298 (cal/mol*K) = -26.59
G298 (kcal/mol) = 11.05

! Template reaction: R_Addition_MultipleBond ! Flux pairs: C4H7(52), C7H10(613); C3H3(309), C7H10(613); ! Estimated using an average for rate rule [Cd_R;CdsJ=Cdd] C3H3(309)+C4H7(52)=C7H10(613) 1.040e+00 3.050 13.100

1583.

⇔

R_Addition_MultipleBond

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	-2.0	+2.0	+3.5	+4.4

Arrhenius(A=(0.00827687,'m^3/(mol*s)'), n=2.45, Ea=(62.5342,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [Cds_Cdd;CsJ-CdHH] Ea raised from 59.4 to 62.5 kJ/mol to match endothermicity of reaction.""")

H298 (kcal/mol) = 13.85
S298 (cal/mol*K) = -27.67
G298 (kcal/mol) = 22.09

! Template reaction: R_Addition_MultipleBond ! Flux pairs: C4H7(52), C7H10(614); C3H3(309), C7H10(614); ! Estimated using an average for rate rule [Cds_Cdd;CsJ-CdHH] ! Ea raised from 59.4 to 62.5 kJ/mol to match endothermicity of reaction. C3H3(309)+C4H7(52)=C7H10(614) 8.277e+03 2.450 14.946

1584.

⇔

1,4_Linear_birad_scission

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+13.0	+13.0	+13.0	+13.0

Arrhenius(A=(1e+13,'s^-1'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [RJJ] Multiplied by reaction path degeneracy 2""")

H298 (kcal/mol) = -80.54
S298 (cal/mol*K) = 19.97
G298 (kcal/mol) = -86.50

! Template reaction: 1,4_Linear_birad_scission ! Flux pairs: C7H10(615), C4H7(52); C7H10(615), C3H3(309); ! Exact match found for rate rule [RJJ] ! Multiplied by reaction path degeneracy 2 C7H10(615)=C3H3(309)+C4H7(52) 1.000e+13 0.000 0.000

1585.

⇔

R_Recombination

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+7.1	+7.1	+7.1	+7.1

Arrhenius(A=(1.54358e+07,'m^3/(mol*s)'), n=-0.0328125, Ea=(-0.040271,'kJ/mol'), T0=(1,'K'), comment="""Estimated using average of templates [Cs_rad;Cd_allenic] + [C_rad/H2/Cd;Y_rad] for rate rule [C_rad/H2/Cd;Cd_allenic]""")

H298 (kcal/mol) = -62.71
S298 (cal/mol*K) = -34.27
G298 (kcal/mol) = -52.50

! Template reaction: R_Recombination ! Flux pairs: C4H7(52), C7H10(616); C3H3(309), C7H10(616); ! Estimated using average of templates [Cs_rad;Cd_allenic] + [C_rad/H2/Cd;Y_rad] for rate rule [C_rad/H2/Cd;Cd_allenic] C3H3(309)+C4H7(52)=C7H10(616) 1.544e+13 -0.033 -0.010

1586.

⇔

Disproportionation

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+5.9	+6.2	+6.5	+6.7

Arrhenius(A=(2.27684,'m^3/(mol*s)'), n=1.87, Ea=(-4.64424,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [Cs_rad;CH_d_Rrad] for rate rule [C_rad/H2/Cd;Cd_Cdrad] Multiplied by reaction path degeneracy 2""")

H298 (kcal/mol) = -47.76
S298 (cal/mol*K) = -4.66
G298 (kcal/mol) = -46.37

! Template reaction: Disproportionation ! Flux pairs: C3H5(40), C3H3(309); C3H4(41), C3H6(18); ! Estimated using template [Cs_rad;CH_d_Rrad] for rate rule [C_rad/H2/Cd;Cd_Cdrad] ! Multiplied by reaction path degeneracy 2 C3H5(40)+C3H4(41)=C3H6(18)+C3H3(309) 2.277e+06 1.870 -1.110

1587.

⇔

Disproportionation

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+5.9	+6.2	+6.5	+6.7

Arrhenius(A=(2.27684,'m^3/(mol*s)'), n=1.87, Ea=(-4.64424,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [Cs_rad;CH_d_Rrad] for rate rule [C_rad/H2/Cd;Cd_Cdrad] Multiplied by reaction path degeneracy 2""")

H298 (kcal/mol) = -52.16
S298 (cal/mol*K) = -2.54
G298 (kcal/mol) = -51.41

! Template reaction: Disproportionation ! Flux pairs: C3H5(40), C3H3(309); C3H4(357), C3H6(18); ! Estimated using template [Cs_rad;CH_d_Rrad] for rate rule [C_rad/H2/Cd;Cd_Cdrad] ! Multiplied by reaction path degeneracy 2 C3H5(40)+C3H4(357)=C3H6(18)+C3H3(309) 2.277e+06 1.870 -1.110

1588.

⇔

Disproportionation

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+6.4	+6.8	+7.0	+7.2

H298 (kcal/mol) = -70.76
S298 (cal/mol*K) = -7.81
G298 (kcal/mol) = -68.44

! Template reaction: Disproportionation ! Flux pairs: C3H5(32), C3H3(309); C3H4(41), C3H6(18); ! Estimated using template [Y_rad;CH_d_Rrad] for rate rule [Cd_pri_rad;Cd_Cdrad] ! Multiplied by reaction path degeneracy 2 C3H5(32)+C3H4(41)=C3H6(18)+C3H3(309) 6.447e+06 1.902 -1.131

1589.

⇔

Disproportionation

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+6.4	+6.8	+7.0	+7.2

H298 (kcal/mol) = -75.16
S298 (cal/mol*K) = -5.68
G298 (kcal/mol) = -73.47

! Template reaction: Disproportionation ! Flux pairs: C3H5(32), C3H3(309); C3H4(357), C3H6(18); ! Estimated using template [Y_rad;CH_d_Rrad] for rate rule [Cd_pri_rad;Cd_Cdrad] ! Multiplied by reaction path degeneracy 2 C3H5(32)+C3H4(357)=C3H6(18)+C3H3(309) 6.447e+06 1.902 -1.131

1590.

⇔

R_Addition_MultipleBond

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	-0.6	+2.5	+3.7	+4.4

Arrhenius(A=(4540,'cm^3/(mol*s)'), n=2.41, Ea=(45.3127,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [Cds-CsH_Cds-HH;CsJ-CtHH]""")

H298 (kcal/mol) = -9.78
S298 (cal/mol*K) = -33.93
G298 (kcal/mol) = 0.33

! Template reaction: R_Addition_MultipleBond ! Flux pairs: C3H6(18), C6H9(617); C3H3(309), C6H9(617); ! Exact match found for rate rule [Cds-CsH_Cds-HH;CsJ-CtHH] C3H6(18)+C3H3(309)=C6H9(617) 4.540e+03 2.410 10.830

1591.

⇔

R_Addition_MultipleBond

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+0.5	+3.2	+4.3	+4.9

Arrhenius(A=(9500,'cm^3/(mol*s)'), n=2.41, Ea=(37.7815,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Estimated using template [Cds-HH_Cds-CsH;CsJ-CtHH] for rate rule [Cds-HH_Cds-Cs\H3/H;CsJ-CtHH]""")

H298 (kcal/mol) = -10.19
S298 (cal/mol*K) = -29.83
G298 (kcal/mol) = -1.30

! Template reaction: R_Addition_MultipleBond ! Flux pairs: C3H6(18), C6H9(618); C3H3(309), C6H9(618); ! Estimated using template [Cds-HH_Cds-CsH;CsJ-CtHH] for rate rule [Cds-HH_Cds-Cs\H3/H;CsJ-CtHH] C3H6(18)+C3H3(309)=C6H9(618) 9.500e+03 2.410 9.030

1592.

⇔

1,4_Linear_birad_scission

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+13.0	+13.0	+13.0	+13.0

Arrhenius(A=(1e+13,'s^-1'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [RJJ] Multiplied by reaction path degeneracy 2""")

H298 (kcal/mol) = -40.20
S298 (cal/mol*K) = 26.58
G298 (kcal/mol) = -48.12

! Template reaction: 1,4_Linear_birad_scission ! Flux pairs: C6H9(619), C3H6(18); C6H9(619), C3H3(309); ! Exact match found for rate rule [RJJ] ! Multiplied by reaction path degeneracy 2 C6H9(619)=C3H6(18)+C3H3(309) 1.000e+13 0.000 0.000

1593.

⇔

1,4_Linear_birad_scission

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+13.3	+13.3	+13.3	+13.3

Arrhenius(A=(2e+13,'s^-1'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [RJJ] Multiplied by reaction path degeneracy 4""")

H298 (kcal/mol) = -35.22
S298 (cal/mol*K) = 25.48
G298 (kcal/mol) = -42.82

! Template reaction: 1,4_Linear_birad_scission ! Flux pairs: C6H9(620), C3H6(18); C6H9(620), C3H3(309); ! Exact match found for rate rule [RJJ] ! Multiplied by reaction path degeneracy 4 C6H9(620)=C3H6(18)+C3H3(309) 2.000e+13 0.000 0.000

1594.

⇔

1,4_Linear_birad_scission

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+13.0	+13.0	+13.0	+13.0

Arrhenius(A=(1e+13,'s^-1'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [RJJ] Multiplied by reaction path degeneracy 2""")

H298 (kcal/mol) = -40.86
S298 (cal/mol*K) = 30.68
G298 (kcal/mol) = -50.01

! Template reaction: 1,4_Linear_birad_scission ! Flux pairs: C6H9(621), C3H6(18); C6H9(621), C3H3(309); ! Exact match found for rate rule [RJJ] ! Multiplied by reaction path degeneracy 2 C6H9(621)=C3H6(18)+C3H3(309) 1.000e+13 0.000 0.000

1595.

⇔

1,4_Linear_birad_scission

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+13.3	+13.3	+13.3	+13.3

Arrhenius(A=(2e+13,'s^-1'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [RJJ] Multiplied by reaction path degeneracy 4""")

H298 (kcal/mol) = -36.88
S298 (cal/mol*K) = 29.58
G298 (kcal/mol) = -45.70

! Template reaction: 1,4_Linear_birad_scission ! Flux pairs: C6H9(622), C3H6(18); C6H9(622), C3H3(309); ! Exact match found for rate rule [RJJ] ! Multiplied by reaction path degeneracy 4 C6H9(622)=C3H6(18)+C3H3(309) 2.000e+13 0.000 0.000

1596.

⇔

Disproportionation

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+6.9	+6.8	+6.7	+6.7

Arrhenius(A=(6.87e+13,'cm^3/(mol*s)','*|/',3), n=-0.35, Ea=(-0.54392,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""Estimated using template [C_rad/H2/Cd;Cmethyl_Rrad] for rate rule [C_rad/H2/Cd;Cmethyl_Cdrad] Multiplied by reaction path degeneracy 3""")

H298 (kcal/mol) = -75.16
S298 (cal/mol*K) = -5.68
G298 (kcal/mol) = -73.47

! Template reaction: Disproportionation ! Flux pairs: C3H5(40), C3H3(309); C3H4(42), C3H6(18); ! Estimated using template [C_rad/H2/Cd;Cmethyl_Rrad] for rate rule [C_rad/H2/Cd;Cmethyl_Cdrad] ! Multiplied by reaction path degeneracy 3 C3H4(42)+C3H5(40)=C3H6(18)+C3H3(309) 6.870e+13 -0.350 -0.130

1597.

⇔

Disproportionation

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+6.8	+6.6	+6.4	+6.3

Arrhenius(A=(4.56e+14,'cm^3/(mol*s)','*|/',1.5), n=-0.7, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""Estimated using template [Cd_pri_rad;Cmethyl_Rrad] for rate rule [Cd_pri_rad;Cmethyl_Cdrad] Multiplied by reaction path degeneracy 3""")

H298 (kcal/mol) = -98.16
S298 (cal/mol*K) = -8.82
G298 (kcal/mol) = -95.53

! Template reaction: Disproportionation ! Flux pairs: C3H5(32), C3H3(309); C3H4(42), C3H6(18); ! Estimated using template [Cd_pri_rad;Cmethyl_Rrad] for rate rule [Cd_pri_rad;Cmethyl_Cdrad] ! Multiplied by reaction path degeneracy 3 C3H5(32)+C3H4(42)=C3H6(18)+C3H3(309) 4.560e+14 -0.700 0.000

1598.

⇔

Disproportionation

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+6.7	+6.7	+6.7	+6.7

H298 (kcal/mol) = -57.95
S298 (cal/mol*K) = -8.33
G298 (kcal/mol) = -55.47

! Template reaction: Disproportionation ! Flux pairs: C3H2(526), C3H3(309); C3H7(14), C3H6(18); ! Exact match found for rate rule [Cd_pri_rad;C/H2/Nd_Csrad] ! Multiplied by reaction path degeneracy 4 C3H7(14)+C3H2(526)=C3H6(18)+C3H3(309) 4.840e+12 0.000 0.000

1599.

⇔

Disproportionation

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+7.4	+7.2	+7.0	+7.0

H298 (kcal/mol) = -55.30
S298 (cal/mol*K) = -8.05
G298 (kcal/mol) = -52.91

! Template reaction: Disproportionation ! Flux pairs: C3H2(526), C3H3(309); C3H7(19), C3H6(18); ! Exact match found for rate rule [Cd_pri_rad;Cmethyl_Csrad] ! Multiplied by reaction path degeneracy 12 C3H7(19)+C3H2(526)=C3H6(18)+C3H3(309) 1.824e+15 -0.700 0.000

1600.

⇔

R_Addition_MultipleBond

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+2.3	+3.9	+4.7	+5.1

Arrhenius(A=(0.00436851,'m^3/(mol*s)'), n=2.41, Ea=(17.7546,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [Cds-CsH_Cds-HH;CJ] for rate rule [Cds-CsH_Cds-HH;CdsJ=Cdd]""")

H298 (kcal/mol) = -10.06
S298 (cal/mol*K) = -33.32
G298 (kcal/mol) = -0.13

! Template reaction: R_Addition_MultipleBond ! Flux pairs: C3H6(18), C6H9(623); C3H3(309), C6H9(623); ! Estimated using template [Cds-CsH_Cds-HH;CJ] for rate rule [Cds-CsH_Cds-HH;CdsJ=Cdd] C3H6(18)+C3H3(309)=C6H9(623) 4.369e+03 2.410 4.243

1601.

⇔

R_Addition_MultipleBond

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+2.1	+4.0	+4.8	+5.3

Arrhenius(A=(2550,'cm^3/(mol*s)'), n=2.562, Ea=(21.0874,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), comment="""Estimated using template [Cds-HH_Cds-Cs\H3/H;CJ] for rate rule [Cds-HH_Cds-Cs\H3/H;CdsJ=Cdd]""")

H298 (kcal/mol) = -10.72
S298 (cal/mol*K) = -29.22
G298 (kcal/mol) = -2.01

! Template reaction: R_Addition_MultipleBond ! Flux pairs: C3H6(18), C6H9(624); C3H3(309), C6H9(624); ! Estimated using template [Cds-HH_Cds-Cs\H3/H;CJ] for rate rule [Cds-HH_Cds-Cs\H3/H;CdsJ=Cdd] C3H6(18)+C3H3(309)=C6H9(624) 2.550e+03 2.562 5.040

1602.

⇔

1,4_Linear_birad_scission

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+13.0	+13.0	+13.0	+13.0

Arrhenius(A=(1e+13,'s^-1'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [RJJ] Multiplied by reaction path degeneracy 2""")

H298 (kcal/mol) = -66.14
S298 (cal/mol*K) = 22.60
G298 (kcal/mol) = -72.88

! Template reaction: 1,4_Linear_birad_scission ! Flux pairs: C6H9(625), C3H6(18); C6H9(625), C3H3(309); ! Exact match found for rate rule [RJJ] ! Multiplied by reaction path degeneracy 2 C6H9(625)=C3H6(18)+C3H3(309) 1.000e+13 0.000 0.000

1603.

⇔

1,4_Linear_birad_scission

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+13.0	+13.0	+13.0	+13.0

Arrhenius(A=(1e+13,'s^-1'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [RJJ] Multiplied by reaction path degeneracy 2""")

H298 (kcal/mol) = -66.55
S298 (cal/mol*K) = 26.70
G298 (kcal/mol) = -74.51

! Template reaction: 1,4_Linear_birad_scission ! Flux pairs: C6H9(626), C3H6(18); C6H9(626), C3H3(309); ! Exact match found for rate rule [RJJ] ! Multiplied by reaction path degeneracy 2 C6H9(626)=C3H6(18)+C3H3(309) 1.000e+13 0.000 0.000

1604.

⇔

Disproportionation

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+5.5	+5.8	+6.0	+6.1

H298 (kcal/mol) = -60.66
S298 (cal/mol*K) = -11.21
G298 (kcal/mol) = -57.32

! Template reaction: Disproportionation ! Flux pairs: C3H6(20), C3H7(19); C3H4(41), C3H3(309); ! Estimated using average of templates [Y_rad_birad_trirad_quadrad;Cd_Cdrad] + [Y_rad;CH_d_Rrad] for rate rule [Y_rad;Cd_Cdrad] ! Multiplied by reaction path degeneracy 2 C3H4(41)+C3H6(20)=C3H7(19)+C3H3(309) 1.295e+11 0.321 1.090

1605.

⇔

Disproportionation

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+5.5	+5.8	+6.0	+6.1

H298 (kcal/mol) = -65.06
S298 (cal/mol*K) = -9.08
G298 (kcal/mol) = -62.36

! Template reaction: Disproportionation ! Flux pairs: C3H6(20), C3H7(19); C3H4(357), C3H3(309); ! Estimated using average of templates [Y_rad_birad_trirad_quadrad;Cd_Cdrad] + [Y_rad;CH_d_Rrad] for rate rule [Y_rad;Cd_Cdrad] ! Multiplied by reaction path degeneracy 2 C3H6(20)+C3H4(357)=C3H7(19)+C3H3(309) 1.295e+11 0.321 1.090

1606.

⇔

H_Abstraction

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+6.1	+6.1	+6.1	+6.1

H298 (kcal/mol) = -5.29
S298 (cal/mol*K) = 4.24
G298 (kcal/mol) = -6.55

! Template reaction: H_Abstraction ! Flux pairs: CCC(10), C3H7(19); C3H2(525), C3H3(309); ! Estimated using template [C/H2/NonDeC;Ct_rad] for rate rule [C/H2/Cs\H3/Cs\H3;Ct_rad/Ct] ! Multiplied by reaction path degeneracy 2 CCC(10)+C3H2(525)=C3H7(19)+C3H3(309) 1.210e+12 0.000 0.000

1607.

⇔

R_Addition_MultipleBond

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+2.2	+4.1	+4.9	+5.4

Arrhenius(A=(0.00989238,'m^3/(mol*s)'), n=2.41, Ea=(22.4506,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [Ct_Ct;CsJ-CsCsH]""")

H298 (kcal/mol) = -28.48
S298 (cal/mol*K) = -38.50
G298 (kcal/mol) = -17.01

! Template reaction: R_Addition_MultipleBond ! Flux pairs: C3H7(19), C6H10(627); C3H3(309), C6H10(627); ! Estimated using an average for rate rule [Ct_Ct;CsJ-CsCsH] C3H7(19)+C3H3(309)=C6H10(627) 9.892e+03 2.410 5.366

1608.

⇔

R_Addition_MultipleBond

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+2.2	+4.1	+4.9	+5.4

Arrhenius(A=(0.00989238,'m^3/(mol*s)'), n=2.41, Ea=(22.4506,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [Ct_Ct;CsJ-CsCsH]""")

H298 (kcal/mol) = -24.50
S298 (cal/mol*K) = -39.59
G298 (kcal/mol) = -12.70

! Template reaction: R_Addition_MultipleBond ! Flux pairs: C3H7(19), C6H10(628); C3H3(309), C6H10(628); ! Estimated using an average for rate rule [Ct_Ct;CsJ-CsCsH] C3H7(19)+C3H3(309)=C6H10(628) 9.892e+03 2.410 5.366

1609.

⇔

R_Recombination

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+7.1	+7.0	+7.0	+6.9

Arrhenius(A=(1.15e+08,'m^3/(mol*s)'), n=-0.35, Ea=(-0.27196,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [C_rad/H/NonDeC;C_pri_rad] for rate rule [C_rad/H/NonDeC;C_rad/H2/Ct]""")

H298 (kcal/mol) = -75.14
S298 (cal/mol*K) = -42.85
G298 (kcal/mol) = -62.38

! Template reaction: R_Recombination ! Flux pairs: C3H7(19), C6H10(629); C3H3(309), C6H10(629); ! Estimated using template [C_rad/H/NonDeC;C_pri_rad] for rate rule [C_rad/H/NonDeC;C_rad/H2/Ct] C3H7(19)+C3H3(309)=C6H10(629) 1.150e+14 -0.350 -0.065

1610.

⇔

Disproportionation

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+7.0	+7.0	+7.0	+7.0

H298 (kcal/mol) = -88.06
S298 (cal/mol*K) = -12.23
G298 (kcal/mol) = -84.42

! Template reaction: Disproportionation ! Flux pairs: C3H6(20), C3H7(19); C3H4(42), C3H3(309); ! Estimated using template [Y_rad;Cmethyl_Rrad] for rate rule [Y_rad;Cmethyl_Cdrad] ! Multiplied by reaction path degeneracy 3 C3H4(42)+C3H6(20)=C3H7(19)+C3H3(309) 1.608e+12 0.246 -0.224

1611.

⇔

H_Abstraction

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+1.3	+3.9	+5.1	+5.8

Arrhenius(A=(0.01262,'cm^3/(mol*s)'), n=4.34, Ea=(23.8488,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Estimated using template [Cd_Cdd/H2;C_rad/H/NonDeC] for rate rule [Cd_Cdd/H2;C_rad/H/Cs\H3/Cs\H3] Multiplied by reaction path degeneracy 2""")

H298 (kcal/mol) = -7.41
S298 (cal/mol*K) = -1.66
G298 (kcal/mol) = -6.92

! Template reaction: H_Abstraction ! Flux pairs: C3H7(19), CCC(10); C3H3(309), C3H2(526); ! Estimated using template [Cd_Cdd/H2;C_rad/H/NonDeC] for rate rule [Cd_Cdd/H2;C_rad/H/Cs\H3/Cs\H3] ! Multiplied by reaction path degeneracy 2 C3H7(19)+C3H3(309)=CCC(10)+C3H2(526) 1.262e-02 4.340 5.700

1612.

⇔

R_Addition_MultipleBond

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+0.7	+2.8	+3.7	+4.2

Arrhenius(A=(0.00086274,'m^3/(mol*s)'), n=2.41, Ea=(26.3057,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [Cds_Cdd;CsJ-CsCsH]""")

H298 (kcal/mol) = 1.19
S298 (cal/mol*K) = -35.62
G298 (kcal/mol) = 11.80

! Template reaction: R_Addition_MultipleBond ! Flux pairs: C3H7(19), C6H10(630); C3H3(309), C6H10(630); ! Estimated using an average for rate rule [Cds_Cdd;CsJ-CsCsH] C3H7(19)+C3H3(309)=C6H10(630) 8.627e+02 2.410 6.287

1613.

⇔

R_Recombination

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+6.8	+6.8	+6.8	+6.8

Arrhenius(A=(1.51871e+07,'m^3/(mol*s)'), n=-0.12875, Ea=(-0.00849875,'kJ/mol'), T0=(1,'K'), comment="""Estimated using average of templates [Cs_rad;Cd_allenic] + [C_rad/H/NonDeC;Y_rad] for rate rule [C_rad/H/NonDeC;Cd_allenic]""")

H298 (kcal/mol) = -75.42
S298 (cal/mol*K) = -42.24
G298 (kcal/mol) = -62.84

! Template reaction: R_Recombination ! Flux pairs: C3H7(19), C6H10(631); C3H3(309), C6H10(631); ! Estimated using average of templates [Cs_rad;Cd_allenic] + [C_rad/H/NonDeC;Y_rad] for rate rule [C_rad/H/NonDeC;Cd_allenic] C3H7(19)+C3H3(309)=C6H10(631) 1.519e+13 -0.129 -0.002

1614.

⇔

Disproportionation

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+5.9	+6.2	+6.5	+6.7

Arrhenius(A=(2.27684,'m^3/(mol*s)'), n=1.87, Ea=(-4.64424,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [Cs_rad;CH_d_Rrad] for rate rule [C_rad/H2/Ct;Cd_Cdrad] Multiplied by reaction path degeneracy 2""")

H298 (kcal/mol) = -48.96
S298 (cal/mol*K) = -6.71
G298 (kcal/mol) = -46.96

! Template reaction: Disproportionation ! Flux pairs: C3H3(309), C3H3(309); C3H4(41), C#CC(38); ! Estimated using template [Cs_rad;CH_d_Rrad] for rate rule [C_rad/H2/Ct;Cd_Cdrad] ! Multiplied by reaction path degeneracy 2 C3H4(41)+C3H3(309)=C#CC(38)+C3H3(309) 2.277e+06 1.870 -1.110

1615.

⇔

Disproportionation

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+5.9	+6.2	+6.5	+6.7

Arrhenius(A=(2.27684,'m^3/(mol*s)'), n=1.87, Ea=(-4.64424,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [Cs_rad;CH_d_Rrad] for rate rule [C_rad/H2/Ct;Cd_Cdrad] Multiplied by reaction path degeneracy 2""")

H298 (kcal/mol) = -53.36
S298 (cal/mol*K) = -4.59
G298 (kcal/mol) = -52.00

! Template reaction: Disproportionation ! Flux pairs: C3H3(309), C3H3(309); C3H4(357), C#CC(38); ! Estimated using template [Cs_rad;CH_d_Rrad] for rate rule [C_rad/H2/Ct;Cd_Cdrad] ! Multiplied by reaction path degeneracy 2 C3H3(309)+C3H4(357)=C#CC(38)+C3H3(309) 2.277e+06 1.870 -1.110

1616.

⇔

H_Abstraction

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+2.2	+4.5	+5.6	+6.3

H298 (kcal/mol) = -43.30
S298 (cal/mol*K) = -1.81
G298 (kcal/mol) = -42.76

! Template reaction: H_Abstraction ! Flux pairs: C3H3(310), C#CC(38); C#CC(38), C3H3(309); ! Estimated using template [C/H3/Ct;Y_rad] for rate rule [C/H3/Ct;Ct_rad/Ct] ! Multiplied by reaction path degeneracy 3 C#CC(38)+C3H3(310)=C#CC(38)+C3H3(309) 8.582e-01 3.928 5.360

1617.

⇔

R_Addition_MultipleBond

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	-0.5	+2.8	+4.1	+4.9

Arrhenius(A=(285,'cm^3/(mol*s)'), n=2.93, Ea=(11.1,'kcal/mol'), T0=(1,'K'), comment="""Matched reaction 48 C3H4-4 + C3H3 <=> C6H7-2 in R_Addition_MultipleBond/training""")

H298 (kcal/mol) = -9.37
S298 (cal/mol*K) = -33.96
G298 (kcal/mol) = 0.75

! Template reaction: R_Addition_MultipleBond ! Flux pairs: C#CC(38), C6H7(632); C3H3(309), C6H7(632); ! Matched reaction 48 C3H4-4 + C3H3 <=> C6H7-2 in R_Addition_MultipleBond/training C#CC(38)+C3H3(309)=C6H7(632) 2.850e+02 2.930 11.100

1618.

⇔

R_Addition_MultipleBond

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+1.3	+4.3	+5.5	+6.3

Arrhenius(A=(7040,'cm^3/(mol*s)'), n=2.87, Ea=(9.8,'kcal/mol'), T0=(1,'K'), comment="""Matched reaction 47 C3H4-2 + C3H3 <=> C6H7 in R_Addition_MultipleBond/training""")

H298 (kcal/mol) = -10.99
S298 (cal/mol*K) = -32.51
G298 (kcal/mol) = -1.30

! Template reaction: R_Addition_MultipleBond ! Flux pairs: C#CC(38), C6H7(633); C3H3(309), C6H7(633); ! Matched reaction 47 C3H4-2 + C3H3 <=> C6H7 in R_Addition_MultipleBond/training C#CC(38)+C3H3(309)=C6H7(633) 7.040e+03 2.870 9.800

1619.

⇔

1,4_Linear_birad_scission

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+13.0	+13.0	+13.0	+13.0

Arrhenius(A=(1e+13,'s^-1'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [RJJ] Multiplied by reaction path degeneracy 2""")

H298 (kcal/mol) = -26.17
S298 (cal/mol*K) = 30.82
G298 (kcal/mol) = -35.36

! Template reaction: 1,4_Linear_birad_scission ! Flux pairs: C6H7(634), C#CC(38); C6H7(634), C3H3(309); ! Exact match found for rate rule [RJJ] ! Multiplied by reaction path degeneracy 2 C6H7(634)=C#CC(38)+C3H3(309) 1.000e+13 0.000 0.000

1620.

⇔

1,4_Linear_birad_scission

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+13.3	+13.3	+13.3	+13.3

Arrhenius(A=(2e+13,'s^-1'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [RJJ] Multiplied by reaction path degeneracy 4""")

H298 (kcal/mol) = -29.74
S298 (cal/mol*K) = 31.04
G298 (kcal/mol) = -38.99

! Template reaction: 1,4_Linear_birad_scission ! Flux pairs: C6H7(635), C#CC(38); C6H7(635), C3H3(309); ! Exact match found for rate rule [RJJ] ! Multiplied by reaction path degeneracy 4 C6H7(635)=C#CC(38)+C3H3(309) 2.000e+13 0.000 0.000

1621.

⇔

1,4_Linear_birad_scission

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+13.0	+13.0	+13.0	+13.0

Arrhenius(A=(1e+13,'s^-1'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [RJJ] Multiplied by reaction path degeneracy 2""")

H298 (kcal/mol) = -20.19
S298 (cal/mol*K) = 31.83
G298 (kcal/mol) = -29.68

! Template reaction: 1,4_Linear_birad_scission ! Flux pairs: C6H7(636), C#CC(38); C6H7(636), C3H3(309); ! Exact match found for rate rule [RJJ] ! Multiplied by reaction path degeneracy 2 C6H7(636)=C#CC(38)+C3H3(309) 1.000e+13 0.000 0.000

1622.

⇔

1,4_Linear_birad_scission

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+13.3	+13.3	+13.3	+13.3

Arrhenius(A=(2e+13,'s^-1'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [RJJ] Multiplied by reaction path degeneracy 4""")

H298 (kcal/mol) = -31.71
S298 (cal/mol*K) = 32.80
G298 (kcal/mol) = -41.49

! Template reaction: 1,4_Linear_birad_scission ! Flux pairs: C6H7(637), C#CC(38); C6H7(637), C3H3(309); ! Exact match found for rate rule [RJJ] ! Multiplied by reaction path degeneracy 4 C6H7(637)=C#CC(38)+C3H3(309) 2.000e+13 0.000 0.000

1623.

⇔

Disproportionation

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+6.9	+6.8	+6.8	+6.8

Arrhenius(A=(3.45097e+07,'m^3/(mol*s)'), n=-0.233333, Ea=(-0.181307,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [C_pri_rad;Cmethyl_Rrad] for rate rule [C_rad/H2/Ct;Cmethyl_Cdrad] Multiplied by reaction path degeneracy 3""")

H298 (kcal/mol) = -76.36
S298 (cal/mol*K) = -7.73
G298 (kcal/mol) = -74.06

! Template reaction: Disproportionation ! Flux pairs: C3H3(309), C3H3(309); C3H4(42), C#CC(38); ! Estimated using template [C_pri_rad;Cmethyl_Rrad] for rate rule [C_rad/H2/Ct;Cmethyl_Cdrad] ! Multiplied by reaction path degeneracy 3 C3H4(42)+C3H3(309)=C#CC(38)+C3H3(309) 3.451e+13 -0.233 -0.043

1624.

⇔

Disproportionation

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+6.4	+6.8	+7.0	+7.2

H298 (kcal/mol) = -58.40
S298 (cal/mol*K) = -8.77
G298 (kcal/mol) = -55.79

! Template reaction: Disproportionation ! Flux pairs: C3H2(526), C3H3(309); C3H5(32), C#CC(38); ! Estimated using template [Y_rad;CH_d_Rrad] for rate rule [Cd_pri_rad;Cd_Cdrad] ! Multiplied by reaction path degeneracy 2 C3H5(32)+C3H2(526)=C#CC(38)+C3H3(309) 6.447e+06 1.902 -1.131

1625.

⇔

Disproportionation

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+6.7	+7.1	+7.3	+7.5

H298 (kcal/mol) = -56.20
S298 (cal/mol*K) = -9.19
G298 (kcal/mol) = -53.47

! Template reaction: Disproportionation ! Flux pairs: C3H2(526), C3H3(309); C3H5(39), C#CC(38); ! Estimated using template [Y_rad;CH_d_Rrad] for rate rule [Cd_pri_rad;Cd_Cdrad] ! Multiplied by reaction path degeneracy 4 C3H5(39)+C3H2(526)=C#CC(38)+C3H3(309) 1.289e+07 1.902 -1.131

1627.

⇔

H_Abstraction

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+1.7	+4.7	+6.0	+6.8

H298 (kcal/mol) = -45.74
S298 (cal/mol*K) = -1.00
G298 (kcal/mol) = -45.44

! Template reaction: H_Abstraction ! Flux pairs: C3H3(310), C#CC(38); C3H4(356), C3H3(309); ! Estimated using template [Cd_Cdd/H2;Y_rad] for rate rule [Cd_Cdd/H2;Ct_rad/Ct] ! Multiplied by reaction path degeneracy 4 C3H3(310)+C3H4(356)=C#CC(38)+C3H3(309) 1.815e-01 4.343 7.451

1628.

⇔

R_Addition_MultipleBond

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+0.2	+2.9	+4.0	+4.6

Arrhenius(A=(0.0996228,'m^3/(mol*s)'), n=2.0266, Ea=(41.2641,'kJ/mol'), T0=(1,'K'), comment="""Estimated using average of templates [Ct_Ct;CdsJ=Cdd] + [Ct-Cs_Ct-H;CJ] for rate rule [Ct-Cs_Ct-H;CdsJ=Cdd]""")

H298 (kcal/mol) = -14.58
S298 (cal/mol*K) = -36.23
G298 (kcal/mol) = -3.78

! Template reaction: R_Addition_MultipleBond ! Flux pairs: C#CC(38), C6H7(638); C3H3(309), C6H7(638); ! Estimated using average of templates [Ct_Ct;CdsJ=Cdd] + [Ct-Cs_Ct-H;CJ] for rate rule [Ct-Cs_Ct-H;CdsJ=Cdd] C#CC(38)+C3H3(309)=C6H7(638) 9.962e+04 2.027 9.862

1629.

⇔

R_Addition_MultipleBond

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+0.4	+3.1	+4.1	+4.7

Arrhenius(A=(0.0921358,'m^3/(mol*s)'), n=2.05395, Ea=(39.1307,'kJ/mol'), T0=(1,'K'), comment="""Estimated using average of templates [Ct_Ct;CdsJ=Cdd] + [Ct-H_Ct-Cs;CJ] for rate rule [Ct-H_Ct-Cs;CdsJ=Cdd]""")

H298 (kcal/mol) = -16.55
S298 (cal/mol*K) = -34.47
G298 (kcal/mol) = -6.28

! Template reaction: R_Addition_MultipleBond ! Flux pairs: C#CC(38), C6H7(639); C3H3(309), C6H7(639); ! Estimated using average of templates [Ct_Ct;CdsJ=Cdd] + [Ct-H_Ct-Cs;CJ] for rate rule [Ct-H_Ct-Cs;CdsJ=Cdd] C#CC(38)+C3H3(309)=C6H7(639) 9.214e+04 2.054 9.352

1630.

⇔

1,4_Linear_birad_scission

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+13.0	+13.0	+13.0	+13.0

Arrhenius(A=(1e+13,'s^-1'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [RJJ] Multiplied by reaction path degeneracy 2""")

H298 (kcal/mol) = -64.57
S298 (cal/mol*K) = 23.89
G298 (kcal/mol) = -71.69

! Template reaction: 1,4_Linear_birad_scission ! Flux pairs: C6H7(640), C#CC(38); C6H7(640), C3H3(309); ! Exact match found for rate rule [RJJ] ! Multiplied by reaction path degeneracy 2 C6H7(640)=C#CC(38)+C3H3(309) 1.000e+13 0.000 0.000

1631.

⇔

1,4_Linear_birad_scission

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+13.0	+13.0	+13.0	+13.0

Arrhenius(A=(1e+13,'s^-1'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [RJJ] Multiplied by reaction path degeneracy 2""")

H298 (kcal/mol) = -66.19
S298 (cal/mol*K) = 25.34
G298 (kcal/mol) = -73.75

! Template reaction: 1,4_Linear_birad_scission ! Flux pairs: C6H7(641), C#CC(38); C6H7(641), C3H3(309); ! Exact match found for rate rule [RJJ] ! Multiplied by reaction path degeneracy 2 C6H7(641)=C#CC(38)+C3H3(309) 1.000e+13 0.000 0.000

1632.

⇔

Disproportionation

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+5.5	+5.8	+6.0	+6.1

H298 (kcal/mol) = -47.76
S298 (cal/mol*K) = -4.66
G298 (kcal/mol) = -46.37

! Template reaction: Disproportionation ! Flux pairs: C3H4(357), C3H3(309); C3H4(41), C3H5(39); ! Estimated using average of templates [Y_rad_birad_trirad_quadrad;Cd_Cdrad] + [Y_rad;CH_d_Rrad] for rate rule [Y_rad;Cd_Cdrad] ! Multiplied by reaction path degeneracy 2 C3H4(41)+C3H4(357)=C3H5(39)+C3H3(309) 1.295e+11 0.321 1.090

1633.

⇔

Disproportionation

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+5.5	+5.8	+6.0	+6.1

H298 (kcal/mol) = -52.16
S298 (cal/mol*K) = -2.54
G298 (kcal/mol) = -51.41

! Template reaction: Disproportionation ! Flux pairs: C3H4(357), C3H3(309); C3H4(357), C3H5(39); ! Estimated using average of templates [Y_rad_birad_trirad_quadrad;Cd_Cdrad] + [Y_rad;CH_d_Rrad] for rate rule [Y_rad;Cd_Cdrad] ! Multiplied by reaction path degeneracy 2 C3H4(357)+C3H4(357)=C3H5(39)+C3H3(309) 1.295e+11 0.321 1.090

1634.

⇔

Disproportionation

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+5.5	+5.8	+6.0	+6.1

H298 (kcal/mol) = -70.76
S298 (cal/mol*K) = -7.81
G298 (kcal/mol) = -68.44

! Template reaction: Disproportionation ! Flux pairs: C3H4(42), C3H3(309); C3H4(41), C3H5(39); ! Estimated using average of templates [Y_rad_birad_trirad_quadrad;Cd_Cdrad] + [Y_rad;CH_d_Rrad] for rate rule [Y_rad;Cd_Cdrad] ! Multiplied by reaction path degeneracy 2 C3H4(42)+C3H4(41)=C3H5(39)+C3H3(309) 1.295e+11 0.321 1.090

1635.

⇔

Disproportionation

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+5.9	+6.2	+6.4	+6.5

Arrhenius(A=(323682,'m^3/(mol*s)'), n=0.321125, Ea=(4.55951,'kJ/mol'), T0=(1,'K'), comment="""Estimated using average of templates [Y_rad_birad_trirad_quadrad;Cd_Cdrad] + [Y_rad;CH_d_Rrad] for rate rule [Y_rad;Cd_Cdrad] Multiplied by reaction path degeneracy 5""")

H298 (kcal/mol) = -75.16
S298 (cal/mol*K) = -5.68
G298 (kcal/mol) = -73.47

! Template reaction: Disproportionation ! Flux pairs: C3H4(42), C3H3(309); C3H4(357), C3H5(39); ! Estimated using average of templates [Y_rad_birad_trirad_quadrad;Cd_Cdrad] + [Y_rad;CH_d_Rrad] for rate rule [Y_rad;Cd_Cdrad] ! Multiplied by reaction path degeneracy 5 C3H4(42)+C3H4(357)=C3H5(39)+C3H3(309) 3.237e+11 0.321 1.090

1636.

⇔

H_Abstraction

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+2.0	+4.4	+5.6	+6.3

Arrhenius(A=(8.58155e-07,'m^3/(mol*s)'), n=3.92833, Ea=(24.6765,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [C/H3/Ct;Y_rad] Multiplied by reaction path degeneracy 3""")

H298 (kcal/mol) = -21.80
S298 (cal/mol*K) = -1.09
G298 (kcal/mol) = -21.47

! Template reaction: H_Abstraction ! Flux pairs: C3H4(42), C3H5(39); C#CC(38), C3H3(309); ! Estimated using an average for rate rule [C/H3/Ct;Y_rad] ! Multiplied by reaction path degeneracy 3 C3H4(42)+C#CC(38)=C3H5(39)+C3H3(309) 8.582e-01 3.928 5.898

1637.

⇔

H_Abstraction

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+1.8	+3.7	+4.7	+5.3

Arrhenius(A=(6.30936e-10,'m^3/(mol*s)'), n=4.48, Ea=(10.0625,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [X_H;Cd_Cd\H2_rad/Cs] for rate rule [Ct/H/NonDeC;Cd_Cd\H2_rad/Cs]""")

H298 (kcal/mol) = -5.26
S298 (cal/mol*K) = -1.54
G298 (kcal/mol) = -4.80

! Template reaction: H_Abstraction ! Flux pairs: C3H5(39), C3H6(18); C3H3(309), C3H2(525); ! Estimated using template [X_H;Cd_Cd\H2_rad/Cs] for rate rule [Ct/H/NonDeC;Cd_Cd\H2_rad/Cs] C3H5(39)+C3H3(309)=C3H6(18)+C3H2(525) 6.309e-04 4.480 2.405

1638.

⇔

R_Addition_MultipleBond

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+3.8	+5.2	+5.8	+6.3

Arrhenius(A=(0.0440432,'m^3/(mol*s)'), n=2.41, Ea=(12.9158,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [Ct_Ct;CdsJ-Cs]""")

H298 (kcal/mol) = -44.65
S298 (cal/mol*K) = -40.53
G298 (kcal/mol) = -32.57

! Template reaction: R_Addition_MultipleBond ! Flux pairs: C3H5(39), C6H8(642); C3H3(309), C6H8(642); ! Estimated using an average for rate rule [Ct_Ct;CdsJ-Cs] C3H5(39)+C3H3(309)=C6H8(642) 4.404e+04 2.410 3.087

1639.

⇔

R_Addition_MultipleBond

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+3.8	+5.2	+5.8	+6.3

Arrhenius(A=(0.0440432,'m^3/(mol*s)'), n=2.41, Ea=(12.9158,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [Ct_Ct;CdsJ-Cs]""")

H298 (kcal/mol) = -57.77
S298 (cal/mol*K) = -41.10
G298 (kcal/mol) = -45.52

! Template reaction: R_Addition_MultipleBond ! Flux pairs: C3H5(39), C6H8(643); C3H3(309), C6H8(643); ! Estimated using an average for rate rule [Ct_Ct;CdsJ-Cs] C3H5(39)+C3H3(309)=C6H8(643) 4.404e+04 2.410 3.087

1640.

⇔

R_Recombination

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+7.3	+7.3	+7.3	+7.3

Arrhenius(A=(1.90132e+07,'m^3/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [Cd_rad;Cs_rad] for rate rule [Cd_rad/NonDe;C_rad/H2/Ct]""")

H298 (kcal/mol) = -85.73
S298 (cal/mol*K) = -41.69
G298 (kcal/mol) = -73.31

! Template reaction: R_Recombination ! Flux pairs: C3H5(39), C6H8(644); C3H3(309), C6H8(644); ! Estimated using template [Cd_rad;Cs_rad] for rate rule [Cd_rad/NonDe;C_rad/H2/Ct] C3H5(39)+C3H3(309)=C6H8(644) 1.901e+13 0.000 0.000

1641.

⇔

Disproportionation

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+7.0	+7.0	+7.0	+7.0

H298 (kcal/mol) = -98.16
S298 (cal/mol*K) = -8.82
G298 (kcal/mol) = -95.53

! Template reaction: Disproportionation ! Flux pairs: C3H4(42), C3H3(309); C3H4(42), C3H5(39); ! Estimated using template [Y_rad;Cmethyl_Rrad] for rate rule [Y_rad;Cmethyl_Cdrad] ! Multiplied by reaction path degeneracy 3 C3H4(42)+C3H4(42)=C3H5(39)+C3H3(309) 1.608e+12 0.246 -0.224

1642.

⇔

H_Abstraction

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+1.7	+4.7	+6.0	+6.8

H298 (kcal/mol) = -24.24
S298 (cal/mol*K) = -0.28
G298 (kcal/mol) = -24.16

! Template reaction: H_Abstraction ! Flux pairs: C3H4(42), C3H5(39); C3H4(356), C3H3(309); ! Estimated using an average for rate rule [Cd_Cdd/H2;Y_rad] ! Multiplied by reaction path degeneracy 4 C3H4(42)+C3H4(356)=C3H5(39)+C3H3(309) 1.815e-01 4.343 7.451

1643.

⇔

H_Abstraction

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	-3.5	+1.8	+3.8	+5.0

Arrhenius(A=(0.046,'cm^3/(mol*s)'), n=4.34, Ea=(75.1446,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [Cd/H/NonDeC;Cd_Cdd_rad/H] Multiplied by reaction path degeneracy 2""")

H298 (kcal/mol) = 17.96
S298 (cal/mol*K) = -1.04
G298 (kcal/mol) = 18.27

! Template reaction: H_Abstraction ! Flux pairs: C3H6(18), C3H5(39); C3H2(526), C3H3(309); ! Exact match found for rate rule [Cd/H/NonDeC;Cd_Cdd_rad/H] ! Multiplied by reaction path degeneracy 2 C3H6(18)+C3H2(526)=C3H5(39)+C3H3(309) 4.600e-02 4.340 17.960

1644.

⇔

R_Addition_MultipleBond

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+2.3	+3.9	+4.7	+5.1

Arrhenius(A=(0.00383833,'m^3/(mol*s)'), n=2.41, Ea=(16.7662,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [Cds_Cdd;CdsJ-Cs]""")

H298 (kcal/mol) = -10.17
S298 (cal/mol*K) = -33.07
G298 (kcal/mol) = -0.31

! Template reaction: R_Addition_MultipleBond ! Flux pairs: C3H5(39), C6H8(645); C3H3(309), C6H8(645); ! Estimated using an average for rate rule [Cds_Cdd;CdsJ-Cs] C3H5(39)+C3H3(309)=C6H8(645) 3.838e+03 2.410 4.007

1645.

⇔

R_Recombination

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+6.2	+6.3	+6.3	+6.4

Arrhenius(A=(4.29e+09,'cm^3/(mol*s)'), n=0.8, Ea=(-4.30952,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""Estimated using template [Cd_rad;Cd_allenic] for rate rule [Cd_rad/NonDe;Cd_allenic]""")

H298 (kcal/mol) = -90.94
S298 (cal/mol*K) = -43.96
G298 (kcal/mol) = -77.84

! Template reaction: R_Recombination ! Flux pairs: C3H5(39), C6H8(646); C3H3(309), C6H8(646); ! Estimated using template [Cd_rad;Cd_allenic] for rate rule [Cd_rad/NonDe;Cd_allenic] C3H5(39)+C3H3(309)=C6H8(646) 4.290e+09 0.800 -1.030

1646.

⇔

Disproportionation

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+6.4	+6.8	+7.0	+7.2

H298 (kcal/mol) = -64.16
S298 (cal/mol*K) = -10.35
G298 (kcal/mol) = -61.08

! Template reaction: Disproportionation ! Flux pairs: C3H4(41), C3H3(309); C3H4(41), C3H5(40); ! Estimated using template [Y_rad;CH_d_Rrad] for rate rule [Cd_pri_rad;Cd_Cdrad] ! Multiplied by reaction path degeneracy 2 C3H4(41)+C3H4(41)=C3H5(40)+C3H3(309) 6.447e+06 1.902 -1.131

1647.

⇔

Disproportionation

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+6.7	+7.1	+7.3	+7.5

H298 (kcal/mol) = -68.56
S298 (cal/mol*K) = -8.23
G298 (kcal/mol) = -66.11

! Template reaction: Disproportionation ! Flux pairs: C3H4(41), C3H3(309); C3H4(357), C3H5(40); ! Estimated using template [Y_rad;CH_d_Rrad] for rate rule [Cd_pri_rad;Cd_Cdrad] ! Multiplied by reaction path degeneracy 4 C3H4(41)+C3H4(357)=C3H5(40)+C3H3(309) 1.289e+07 1.902 -1.131

1648.

⇔

H_Abstraction

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+3.8	+5.2	+6.0	+6.6

H298 (kcal/mol) = -15.20
S298 (cal/mol*K) = -3.64
G298 (kcal/mol) = -14.11

! Template reaction: H_Abstraction ! Flux pairs: C3H4(41), C3H5(40); C#CC(38), C3H3(309); ! Exact match found for rate rule [C/H3/Ct;Cd_pri_rad] ! Multiplied by reaction path degeneracy 3 C#CC(38)+C3H4(41)=C3H5(40)+C3H3(309) 2.076e-02 4.340 0.600

1649.

⇔

H_Abstraction

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+2.8	+4.7	+5.7	+6.3

H298 (kcal/mol) = -15.54
S298 (cal/mol*K) = -2.02
G298 (kcal/mol) = -14.94

! Template reaction: H_Abstraction ! Flux pairs: C3H6(18), C3H5(40); C3H2(525), C3H3(309); ! Estimated using template [C/H3/Cd\H_Cd\H2;Y_rad] for rate rule [C/H3/Cd\H_Cd\H2;Ct_rad/Ct] ! Multiplied by reaction path degeneracy 3 C3H6(18)+C3H2(525)=C3H5(40)+C3H3(309) 5.452e-01 3.926 3.573

1650.

⇔

R_Addition_MultipleBond

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+0.2	+3.0	+4.1	+4.7

Arrhenius(A=(0.00645636,'m^3/(mol*s)'), n=2.41, Ea=(39.8231,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [Cds_Cds;CsJ-CtHH]""")

H298 (kcal/mol) = 3.12
S298 (cal/mol*K) = -28.46
G298 (kcal/mol) = 11.60

! Template reaction: R_Addition_MultipleBond ! Flux pairs: C3H5(40), C6H8(647); C3H3(309), C6H8(647); ! Estimated using an average for rate rule [Cds_Cds;CsJ-CtHH] C3H5(40)+C3H3(309)=C6H8(647) 6.456e+03 2.410 9.518

1651.

⇔

R_Addition_MultipleBond

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	-0.2	+2.9	+4.1	+4.8

Arrhenius(A=(0.00753657,'m^3/(mol*s)'), n=2.43222, Ea=(44.0926,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [Cd_R;CsJ-CtHH]""")

H298 (kcal/mol) = 2.71
S298 (cal/mol*K) = -24.66
G298 (kcal/mol) = 10.06

! Template reaction: R_Addition_MultipleBond ! Flux pairs: C3H5(40), C6H8(648); C3H3(309), C6H8(648); ! Estimated using an average for rate rule [Cd_R;CsJ-CtHH] C3H5(40)+C3H3(309)=C6H8(648) 7.537e+03 2.432 10.538

1652.

⇔

R_Addition_MultipleBond

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	-0.2	+3.4	+4.8	+5.5

Arrhenius(A=(0.152491,'m^3/(mol*s)'), n=2.36444, Ea=(55.23,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [Ct_Ct;CsJ-CdHH]""")

H298 (kcal/mol) = -16.77
S298 (cal/mol*K) = -30.53
G298 (kcal/mol) = -7.67

! Template reaction: R_Addition_MultipleBond ! Flux pairs: C3H5(40), C6H8(649); C3H3(309), C6H8(649); ! Estimated using an average for rate rule [Ct_Ct;CsJ-CdHH] C3H5(40)+C3H3(309)=C6H8(649) 1.525e+05 2.364 13.200

1653.

⇔

R_Addition_MultipleBond

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	-0.2	+3.4	+4.8	+5.5

Arrhenius(A=(0.152491,'m^3/(mol*s)'), n=2.36444, Ea=(55.23,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [Ct_Ct;CsJ-CdHH]""")

H298 (kcal/mol) = -11.79
S298 (cal/mol*K) = -31.62
G298 (kcal/mol) = -2.37

! Template reaction: R_Addition_MultipleBond ! Flux pairs: C3H5(40), C6H8(650); C3H3(309), C6H8(650); ! Estimated using an average for rate rule [Ct_Ct;CsJ-CdHH] C3H5(40)+C3H3(309)=C6H8(650) 1.525e+05 2.364 13.200

1654.

⇔

1,4_Linear_birad_scission

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+13.0	+13.0	+13.0	+13.0

Arrhenius(A=(1e+13,'s^-1'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [RJJ] Multiplied by reaction path degeneracy 2""")

H298 (kcal/mol) = -53.10
S298 (cal/mol*K) = 21.41
G298 (kcal/mol) = -59.48

! Template reaction: 1,4_Linear_birad_scission ! Flux pairs: C6H8(651), C3H5(40); C6H8(651), C3H3(309); ! Exact match found for rate rule [RJJ] ! Multiplied by reaction path degeneracy 2 C6H8(651)=C3H5(40)+C3H3(309) 1.000e+13 0.000 0.000

1655.

⇔

1,4_Linear_birad_scission

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+13.3	+13.3	+13.3	+13.3

Arrhenius(A=(2e+13,'s^-1'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [RJJ] Multiplied by reaction path degeneracy 4""")

H298 (kcal/mol) = -48.12
S298 (cal/mol*K) = 20.31
G298 (kcal/mol) = -54.18

! Template reaction: 1,4_Linear_birad_scission ! Flux pairs: C6H8(652), C3H5(40); C6H8(652), C3H3(309); ! Exact match found for rate rule [RJJ] ! Multiplied by reaction path degeneracy 4 C6H8(652)=C3H5(40)+C3H3(309) 2.000e+13 0.000 0.000

1656.

⇔

1,4_Linear_birad_scission

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+13.3	+13.3	+13.3	+13.3

Arrhenius(A=(2e+13,'s^-1'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [RJJ] Multiplied by reaction path degeneracy 4""")

H298 (kcal/mol) = -53.76
S298 (cal/mol*K) = 25.21
G298 (kcal/mol) = -61.28

! Template reaction: 1,4_Linear_birad_scission ! Flux pairs: C6H8(653), C3H5(40); C6H8(653), C3H3(309); ! Exact match found for rate rule [RJJ] ! Multiplied by reaction path degeneracy 4 C6H8(653)=C3H5(40)+C3H3(309) 2.000e+13 0.000 0.000

1657.

⇔

1,4_Linear_birad_scission

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+13.6	+13.6	+13.6	+13.6

Arrhenius(A=(4e+13,'s^-1'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [RJJ] Multiplied by reaction path degeneracy 8""")

H298 (kcal/mol) = -49.78
S298 (cal/mol*K) = 24.11
G298 (kcal/mol) = -56.97

! Template reaction: 1,4_Linear_birad_scission ! Flux pairs: C6H8(654), C3H5(40); C6H8(654), C3H3(309); ! Exact match found for rate rule [RJJ] ! Multiplied by reaction path degeneracy 8 C6H8(654)=C3H5(40)+C3H3(309) 4.000e+13 0.000 0.000

1658.

⇔

R_Recombination

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+7.2	+7.2	+7.2	+7.2

Arrhenius(A=(1.44603e+07,'m^3/(mol*s)'), n=0, Ea=(-0.81588,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [C_rad/H2/Cd;C_pri_rad] for rate rule [C_rad/H2/Cd;C_rad/H2/Ct]""")

H298 (kcal/mol) = -62.48
S298 (cal/mol*K) = -34.90
G298 (kcal/mol) = -52.09

! Template reaction: R_Recombination ! Flux pairs: C3H5(40), C6H8(655); C3H3(309), C6H8(655); ! Estimated using template [C_rad/H2/Cd;C_pri_rad] for rate rule [C_rad/H2/Cd;C_rad/H2/Ct] C3H5(40)+C3H3(309)=C6H8(655) 1.446e+13 0.000 -0.195

1659.

⇔

Disproportionation

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+6.8	+6.6	+6.4	+6.3

Arrhenius(A=(4.56e+14,'cm^3/(mol*s)','*|/',1.5), n=-0.7, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""Estimated using template [Cd_pri_rad;Cmethyl_Rrad] for rate rule [Cd_pri_rad;Cmethyl_Cdrad] Multiplied by reaction path degeneracy 3""")

H298 (kcal/mol) = -91.56
S298 (cal/mol*K) = -11.37
G298 (kcal/mol) = -88.18

! Template reaction: Disproportionation ! Flux pairs: C3H4(41), C3H3(309); C3H4(42), C3H5(40); ! Estimated using template [Cd_pri_rad;Cmethyl_Rrad] for rate rule [Cd_pri_rad;Cmethyl_Cdrad] ! Multiplied by reaction path degeneracy 3 C3H4(42)+C3H4(41)=C3H5(40)+C3H3(309) 4.560e+14 -0.700 0.000

1660.

⇔

Disproportionation

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+6.8	+7.0	+7.1	+7.1

H298 (kcal/mol) = -70.85
S298 (cal/mol*K) = -12.13
G298 (kcal/mol) = -67.24

! Template reaction: Disproportionation ! Flux pairs: C3H2(526), C3H3(309); C3H6(21), C3H5(40); ! Estimated using an average for rate rule [Cd_pri_rad;XH_s_Rrad] ! Multiplied by reaction path degeneracy 8 C3H6(21)+C3H2(526)=C3H5(40)+C3H3(309) 5.168e+13 -0.140 1.200

1661.

⇔

Disproportionation

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+7.1	+6.9	+6.7	+6.6

H298 (kcal/mol) = -68.20
S298 (cal/mol*K) = -14.60
G298 (kcal/mol) = -63.85

! Template reaction: Disproportionation ! Flux pairs: C3H2(526), C3H3(309); C3H6(20), C3H5(40); ! Exact match found for rate rule [Cd_pri_rad;Cmethyl_Csrad] ! Multiplied by reaction path degeneracy 6 C3H6(20)+C3H2(526)=C3H5(40)+C3H3(309) 9.120e+14 -0.700 0.000

1662.

⇔

H_Abstraction

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+4.5	+6.0	+6.9	+7.4

H298 (kcal/mol) = -17.64
S298 (cal/mol*K) = -2.83
G298 (kcal/mol) = -16.80

! Template reaction: H_Abstraction ! Flux pairs: C3H4(41), C3H5(40); C3H4(356), C3H3(309); ! Exact match found for rate rule [Cd_Cdd/H2;Cd_pri_rad] ! Multiplied by reaction path degeneracy 4 C3H4(41)+C3H4(356)=C3H5(40)+C3H3(309) 1.668e-01 4.340 1.000

1663.

⇔

H_Abstraction

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	-1.1	+2.6	+4.2	+5.1

Arrhenius(A=(0.00984,'cm^3/(mol*s)'), n=4.34, Ea=(45.6056,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Estimated using template [C/H3/Cd;Cd_Cdd_rad/H] for rate rule [C/H3/Cd\H_Cd\H2;Cd_Cdd_rad/H] Multiplied by reaction path degeneracy 6""")

H298 (kcal/mol) = -2.84
S298 (cal/mol*K) = -4.60
G298 (kcal/mol) = -1.47

! Template reaction: H_Abstraction ! Flux pairs: C3H6(18), C3H5(40); C3H2(526), C3H3(309); ! Estimated using template [C/H3/Cd;Cd_Cdd_rad/H] for rate rule [C/H3/Cd\H_Cd\H2;Cd_Cdd_rad/H] ! Multiplied by reaction path degeneracy 6 C3H6(18)+C3H2(526)=C3H5(40)+C3H3(309) 9.840e-03 4.340 10.900

1664.

⇔

R_Addition_MultipleBond

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	-3.5	+0.3	+1.8	+2.7

Arrhenius(A=(1.04,'cm^3/(mol*s)'), n=3.05, Ea=(54.8104,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Estimated using an average for rate rule [Cds_Cds;CdsJ=Cdd]""")

H298 (kcal/mol) = 2.84
S298 (cal/mol*K) = -27.85
G298 (kcal/mol) = 11.14

! Template reaction: R_Addition_MultipleBond ! Flux pairs: C3H5(40), C6H8(656); C3H3(309), C6H8(656); ! Estimated using an average for rate rule [Cds_Cds;CdsJ=Cdd] C3H5(40)+C3H3(309)=C6H8(656) 1.040e+00 3.050 13.100

1665.

⇔

R_Addition_MultipleBond

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	-3.5	+0.3	+1.8	+2.7

Arrhenius(A=(1.04e-06,'m^3/(mol*s)'), n=3.05, Ea=(54.8104,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [Cd_R;CdsJ=Cdd]""")

H298 (kcal/mol) = 2.18
S298 (cal/mol*K) = -24.05
G298 (kcal/mol) = 9.35

! Template reaction: R_Addition_MultipleBond ! Flux pairs: C3H5(40), C6H8(657); C3H3(309), C6H8(657); ! Estimated using an average for rate rule [Cd_R;CdsJ=Cdd] C3H5(40)+C3H3(309)=C6H8(657) 1.040e+00 3.050 13.100

1666.

⇔

R_Addition_MultipleBond

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	-2.0	+2.0	+3.5	+4.4

H298 (kcal/mol) = 13.85
S298 (cal/mol*K) = -27.67
G298 (kcal/mol) = 22.09

! Template reaction: R_Addition_MultipleBond ! Flux pairs: C3H5(40), C6H8(658); C3H3(309), C6H8(658); ! Estimated using an average for rate rule [Cds_Cdd;CsJ-CdHH] ! Ea raised from 59.4 to 62.5 kJ/mol to match endothermicity of reaction. C3H5(40)+C3H3(309)=C6H8(658) 8.277e+03 2.450 14.946

1667.

⇔

1,4_Linear_birad_scission

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+13.0	+13.0	+13.0	+13.0

Arrhenius(A=(1e+13,'s^-1'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [RJJ] Multiplied by reaction path degeneracy 2""")

H298 (kcal/mol) = -79.04
S298 (cal/mol*K) = 17.43
G298 (kcal/mol) = -84.24

! Template reaction: 1,4_Linear_birad_scission ! Flux pairs: C6H8(659), C3H5(40); C6H8(659), C3H3(309); ! Exact match found for rate rule [RJJ] ! Multiplied by reaction path degeneracy 2 C6H8(659)=C3H5(40)+C3H3(309) 1.000e+13 0.000 0.000

1668.

⇔

1,4_Linear_birad_scission

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+13.3	+13.3	+13.3	+13.3

Arrhenius(A=(2e+13,'s^-1'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [RJJ] Multiplied by reaction path degeneracy 4""")

H298 (kcal/mol) = -79.45
S298 (cal/mol*K) = 21.23
G298 (kcal/mol) = -85.78

! Template reaction: 1,4_Linear_birad_scission ! Flux pairs: C6H8(660), C3H5(40); C6H8(660), C3H3(309); ! Exact match found for rate rule [RJJ] ! Multiplied by reaction path degeneracy 4 C6H8(660)=C3H5(40)+C3H3(309) 2.000e+13 0.000 0.000

1669.

⇔

R_Recombination

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+7.1	+7.1	+7.1	+7.1

H298 (kcal/mol) = -62.71
S298 (cal/mol*K) = -34.27
G298 (kcal/mol) = -52.50

! Template reaction: R_Recombination ! Flux pairs: C3H5(40), C6H8(661); C3H3(309), C6H8(661); ! Estimated using average of templates [Cs_rad;Cd_allenic] + [C_rad/H2/Cd;Y_rad] for rate rule [C_rad/H2/Cd;Cd_allenic] C3H5(40)+C3H3(309)=C6H8(661) 1.544e+13 -0.033 -0.010

1670.

⇔

Disproportionation

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+6.4	+6.8	+7.0	+7.2

H298 (kcal/mol) = -46.52
S298 (cal/mol*K) = -7.52
G298 (kcal/mol) = -44.28

! Template reaction: Disproportionation ! Flux pairs: C3H3(309), C3H3(309); C3H4(41), C3H4(356); ! Estimated using template [Y_rad;CH_d_Rrad] for rate rule [Cd_pri_rad;Cd_Cdrad] ! Multiplied by reaction path degeneracy 2 C3H4(41)+C3H3(309)=C3H3(309)+C3H4(356) 6.447e+06 1.902 -1.131

1671.

⇔

Disproportionation

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+6.4	+6.8	+7.0	+7.2

H298 (kcal/mol) = -50.92
S298 (cal/mol*K) = -5.40
G298 (kcal/mol) = -49.32

! Template reaction: Disproportionation ! Flux pairs: C3H3(309), C3H3(309); C3H4(357), C3H4(356); ! Estimated using template [Y_rad;CH_d_Rrad] for rate rule [Cd_pri_rad;Cd_Cdrad] ! Multiplied by reaction path degeneracy 2 C3H3(309)+C3H4(357)=C3H3(309)+C3H4(356) 6.447e+06 1.902 -1.131

1672.

⇔

R_Addition_MultipleBond

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+0.6	+3.4	+4.6	+5.2

Arrhenius(A=(850,'cm^3/(mol*s)'), n=2.81, Ea=(8.9,'kcal/mol'), T0=(1,'K'), comment="""Matched reaction 49 C3H4-3 + C3H3 <=> C6H7-3 in R_Addition_MultipleBond/training""")

H298 (kcal/mol) = -11.56
S298 (cal/mol*K) = -29.50
G298 (kcal/mol) = -2.77

! Template reaction: R_Addition_MultipleBond ! Flux pairs: C3H4(356), C6H7(662); C3H3(309), C6H7(662); ! Matched reaction 49 C3H4-3 + C3H3 <=> C6H7-3 in R_Addition_MultipleBond/training C3H3(309)+C3H4(356)=C6H7(662) 8.500e+02 2.810 8.900

1673.

⇔

R_Addition_MultipleBond

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+0.0	+3.3	+4.5	+5.2

Arrhenius(A=(35200,'cm^3/(mol*s)'), n=2.41, Ea=(48.0323,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [Ca_Cds-HH;CsJ-CtHH] Multiplied by reaction path degeneracy 2""")

H298 (kcal/mol) = -34.81
S298 (cal/mol*K) = -36.30
G298 (kcal/mol) = -23.99

! Template reaction: R_Addition_MultipleBond ! Flux pairs: C3H4(356), C6H7(663); C3H3(309), C6H7(663); ! Exact match found for rate rule [Ca_Cds-HH;CsJ-CtHH] ! Multiplied by reaction path degeneracy 2 C3H3(309)+C3H4(356)=C6H7(663) 3.520e+04 2.410 11.480

1674.

⇔

1,4_Linear_birad_scission

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+7.0	+10.0	+11.0	+11.5

Arrhenius(A=(1e+13,'s^-1'), n=0, Ea=(57.2613,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [RJJ] Multiplied by reaction path degeneracy 2 Ea raised from 0.0 to 57.3 kJ/mol to match endothermicity of reaction.""")

H298 (kcal/mol) = 15.05
S298 (cal/mol*K) = 34.69
G298 (kcal/mol) = 4.71

! Template reaction: 1,4_Linear_birad_scission ! Flux pairs: C6H7(664), C3H4(356); C6H7(664), C3H3(309); ! Exact match found for rate rule [RJJ] ! Multiplied by reaction path degeneracy 2 ! Ea raised from 0.0 to 57.3 kJ/mol to match endothermicity of reaction. C6H7(664)=C3H3(309)+C3H4(356) 1.000e+13 0.000 13.686

1675.

⇔

1,4_Linear_birad_scission

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+13.3	+13.3	+13.3	+13.3

Arrhenius(A=(2e+13,'s^-1'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [RJJ] Multiplied by reaction path degeneracy 4""")

H298 (kcal/mol) = -6.27
S298 (cal/mol*K) = 35.14
G298 (kcal/mol) = -16.74

! Template reaction: 1,4_Linear_birad_scission ! Flux pairs: C6H7(665), C3H4(356); C6H7(665), C3H3(309); ! Exact match found for rate rule [RJJ] ! Multiplied by reaction path degeneracy 4 C6H7(665)=C3H3(309)+C3H4(356) 2.000e+13 0.000 0.000

1676.

⇔

1,4_Linear_birad_scission

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+13.0	+13.0	+13.0	+13.0

Arrhenius(A=(1e+13,'s^-1'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [RJJ] Multiplied by reaction path degeneracy 2""")

H298 (kcal/mol) = -39.13
S298 (cal/mol*K) = 26.23
G298 (kcal/mol) = -46.95

! Template reaction: 1,4_Linear_birad_scission ! Flux pairs: C6H7(666), C3H4(356); C6H7(666), C3H3(309); ! Exact match found for rate rule [RJJ] ! Multiplied by reaction path degeneracy 2 C6H7(666)=C3H3(309)+C3H4(356) 1.000e+13 0.000 0.000

1677.

⇔

1,4_Linear_birad_scission

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+13.3	+13.3	+13.3	+13.3

Arrhenius(A=(2e+13,'s^-1'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [RJJ] Multiplied by reaction path degeneracy 4""")

H298 (kcal/mol) = -34.15
S298 (cal/mol*K) = 25.13
G298 (kcal/mol) = -41.64

! Template reaction: 1,4_Linear_birad_scission ! Flux pairs: C6H7(667), C3H4(356); C6H7(667), C3H3(309); ! Exact match found for rate rule [RJJ] ! Multiplied by reaction path degeneracy 4 C6H7(667)=C3H3(309)+C3H4(356) 2.000e+13 0.000 0.000

1678.

⇔

Disproportionation

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+6.8	+6.6	+6.4	+6.3

Arrhenius(A=(4.56e+14,'cm^3/(mol*s)','*|/',1.5), n=-0.7, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""Estimated using template [Cd_pri_rad;Cmethyl_Rrad] for rate rule [Cd_pri_rad;Cmethyl_Cdrad] Multiplied by reaction path degeneracy 3""")

H298 (kcal/mol) = -73.92
S298 (cal/mol*K) = -8.54
G298 (kcal/mol) = -71.38

! Template reaction: Disproportionation ! Flux pairs: C3H3(309), C3H3(309); C3H4(42), C3H4(356); ! Estimated using template [Cd_pri_rad;Cmethyl_Rrad] for rate rule [Cd_pri_rad;Cmethyl_Cdrad] ! Multiplied by reaction path degeneracy 3 C3H4(42)+C3H3(309)=C3H3(309)+C3H4(356) 4.560e+14 -0.700 0.000

1679.

⇔

Disproportionation

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+7.1	+6.9	+6.7	+6.6

Arrhenius(A=(9.12e+14,'cm^3/(mol*s)','*|/',1.5), n=-0.7, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""Estimated using template [Cd_pri_rad;Cmethyl_Rrad] for rate rule [Cd_pri_rad;Cmethyl_Cdrad] Multiplied by reaction path degeneracy 6""")

H298 (kcal/mol) = -53.76
S298 (cal/mol*K) = -10.00
G298 (kcal/mol) = -50.78

! Template reaction: Disproportionation ! Flux pairs: C3H2(526), C3H3(309); C3H5(39), C3H4(356); ! Estimated using template [Cd_pri_rad;Cmethyl_Rrad] for rate rule [Cd_pri_rad;Cmethyl_Cdrad] ! Multiplied by reaction path degeneracy 6 C3H5(39)+C3H2(526)=C3H3(309)+C3H4(356) 9.120e+14 -0.700 0.000

1680.

⇔

Disproportionation

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+4.1	+5.4	+5.8	+6.0

Arrhenius(A=(4.82e+12,'cm^3/(mol*s)','*|/',3), n=0, Ea=(25.104,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""Exact match found for rate rule [Cd_pri_rad;Cdpri_Csrad] Multiplied by reaction path degeneracy 2""")

H298 (kcal/mol) = -32.96
S298 (cal/mol*K) = -6.44
G298 (kcal/mol) = -31.05

! Template reaction: Disproportionation ! Flux pairs: C3H2(526), C3H3(309); C3H5(40), C3H4(356); ! Exact match found for rate rule [Cd_pri_rad;Cdpri_Csrad] ! Multiplied by reaction path degeneracy 2 C3H5(40)+C3H2(526)=C3H3(309)+C3H4(356) 4.820e+12 0.000 6.000

1681.

⇔

R_Addition_MultipleBond

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+3.6	+4.8	+5.4	+5.7

Arrhenius(A=(5.71172,'m^3/(mol*s)'), n=1.60667, Ea=(14.0025,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [Cds-HH_Ca;CJ] for rate rule [Cds-HH_Ca;CdsJ=Cdd] Multiplied by reaction path degeneracy 2""")

H298 (kcal/mol) = -11.79
S298 (cal/mol*K) = -28.87
G298 (kcal/mol) = -3.19

! Template reaction: R_Addition_MultipleBond ! Flux pairs: C3H4(356), C6H7(668); C3H3(309), C6H7(668); ! Estimated using template [Cds-HH_Ca;CJ] for rate rule [Cds-HH_Ca;CdsJ=Cdd] ! Multiplied by reaction path degeneracy 2 C3H3(309)+C3H4(356)=C6H7(668) 5.712e+06 1.607 3.347

1682.

⇔

R_Addition_MultipleBond

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	-3.2	+0.6	+2.1	+3.0

Arrhenius(A=(2.08,'cm^3/(mol*s)'), n=3.05, Ea=(54.8104,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [Ca_Cds-HH;CdsJ=Cdd] Multiplied by reaction path degeneracy 2""")

H298 (kcal/mol) = -40.02
S298 (cal/mol*K) = -38.57
G298 (kcal/mol) = -28.53

! Template reaction: R_Addition_MultipleBond ! Flux pairs: C3H4(356), C6H7(669); C3H3(309), C6H7(669); ! Exact match found for rate rule [Ca_Cds-HH;CdsJ=Cdd] ! Multiplied by reaction path degeneracy 2 C3H3(309)+C3H4(356)=C6H7(669) 2.080e+00 3.050 13.100

1683.

⇔

1,4_Linear_birad_scission

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+13.0	+13.0	+13.0	+13.0

Arrhenius(A=(1e+13,'s^-1'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [RJJ] Multiplied by reaction path degeneracy 2""")

H298 (kcal/mol) = -40.75
S298 (cal/mol*K) = 27.68
G298 (kcal/mol) = -49.00

! Template reaction: 1,4_Linear_birad_scission ! Flux pairs: C6H7(670), C3H4(356); C6H7(670), C3H3(309); ! Exact match found for rate rule [RJJ] ! Multiplied by reaction path degeneracy 2 C6H7(670)=C3H3(309)+C3H4(356) 1.000e+13 0.000 0.000

1684.

⇔

1,4_Linear_birad_scission

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+13.0	+13.0	+13.0	+13.0

Arrhenius(A=(1e+13,'s^-1'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [RJJ] Multiplied by reaction path degeneracy 2""")

H298 (kcal/mol) = -64.77
S298 (cal/mol*K) = 22.27
G298 (kcal/mol) = -71.41

! Template reaction: 1,4_Linear_birad_scission ! Flux pairs: C6H7(671), C3H4(356); C6H7(671), C3H3(309); ! Exact match found for rate rule [RJJ] ! Multiplied by reaction path degeneracy 2 C6H7(671)=C3H3(309)+C3H4(356) 1.000e+13 0.000 0.000

1685.

⇔

H_Abstraction

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+1.9	+4.4	+5.5	+6.2

Arrhenius(A=(8.58155e-07,'m^3/(mol*s)'), n=3.92833, Ea=(25.4569,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [C/H3/Ct;Y_rad] for rate rule [C/H3/Ct;Ct_rad/Ct] Multiplied by reaction path degeneracy 3""")

H298 (kcal/mol) = -14.34
S298 (cal/mol*K) = 0.03
G298 (kcal/mol) = -14.35

! Template reaction: H_Abstraction ! Flux pairs: C3H2(525), C3H3(309); C#CC(38), C3H3(309); ! Estimated using template [C/H3/Ct;Y_rad] for rate rule [C/H3/Ct;Ct_rad/Ct] ! Multiplied by reaction path degeneracy 3 C#CC(38)+C3H2(525)=C3H3(309)+C3H3(309) 8.582e-01 3.928 6.084

1686.

⇔

R_Addition_MultipleBond

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+0.6	+3.7	+4.9	+5.6

Arrhenius(A=(0.0348585,'m^3/(mol*s)'), n=2.49, Ea=(44.161,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [Ct_Ct;CsJ-CtHH]""")

H298 (kcal/mol) = -17.17
S298 (cal/mol*K) = -33.47
G298 (kcal/mol) = -7.20

! Template reaction: R_Addition_MultipleBond ! Flux pairs: C3H3(309), C6H6(672); C3H3(309), C6H6(672); ! Estimated using an average for rate rule [Ct_Ct;CsJ-CtHH] C3H3(309)+C3H3(309)=C6H6(672) 3.486e+04 2.490 10.555

1687.

⇔

R_Addition_MultipleBond

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+0.6	+3.7	+4.9	+5.6

Arrhenius(A=(0.0348585,'m^3/(mol*s)'), n=2.49, Ea=(44.161,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [Ct_Ct;CsJ-CtHH]""")

H298 (kcal/mol) = -12.92
S298 (cal/mol*K) = -34.42
G298 (kcal/mol) = -2.66

! Template reaction: R_Addition_MultipleBond ! Flux pairs: C3H3(309), C6H6(673); C3H3(309), C6H6(673); ! Estimated using an average for rate rule [Ct_Ct;CsJ-CtHH] C3H3(309)+C3H3(309)=C6H6(673) 3.486e+04 2.490 10.555

1688.

⇔

1,4_Linear_birad_scission

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+13.0	+13.0	+13.0	+13.0

Arrhenius(A=(1e+13,'s^-1'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [RJJ] Multiplied by reaction path degeneracy 2""")

H298 (kcal/mol) = -16.77
S298 (cal/mol*K) = 33.24
G298 (kcal/mol) = -26.68

! Template reaction: 1,4_Linear_birad_scission ! Flux pairs: C6H6(674), C3H3(309); C6H6(674), C3H3(309); ! Exact match found for rate rule [RJJ] ! Multiplied by reaction path degeneracy 2 C6H6(674)=C3H3(309)+C3H3(309) 1.000e+13 0.000 0.000

1689.

⇔

1,4_Linear_birad_scission

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+13.3	+13.3	+13.3	+13.3

Arrhenius(A=(2e+13,'s^-1'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [RJJ] Multiplied by reaction path degeneracy 4""")

H298 (kcal/mol) = -10.79
S298 (cal/mol*K) = 32.87
G298 (kcal/mol) = -20.59

! Template reaction: 1,4_Linear_birad_scission ! Flux pairs: C6H6(675), C3H3(309); C6H6(675), C3H3(309); ! Exact match found for rate rule [RJJ] ! Multiplied by reaction path degeneracy 4 C6H6(675)=C3H3(309)+C3H3(309) 2.000e+13 0.000 0.000

1690.

⇔

1,4_Linear_birad_scission

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+13.6	+13.6	+13.6	+13.6

Arrhenius(A=(4e+13,'s^-1'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [RJJ] Multiplied by reaction path degeneracy 8""")

H298 (kcal/mol) = -23.91
S298 (cal/mol*K) = 33.68
G298 (kcal/mol) = -33.95

! Template reaction: 1,4_Linear_birad_scission ! Flux pairs: C6H6(676), C3H3(309); C6H6(676), C3H3(309); ! Exact match found for rate rule [RJJ] ! Multiplied by reaction path degeneracy 8 C6H6(676)=C3H3(309)+C3H3(309) 4.000e+13 0.000 0.000

1691.

⇔

R_Recombination

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+7.2	+7.2	+7.2	+7.2

Arrhenius(A=(1.49005e+07,'m^3/(mol*s)'), n=0, Ea=(-0.54392,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [C_pri_rad;C_pri_rad] for rate rule [C_rad/H2/Ct;C_rad/H2/Ct]""")

H298 (kcal/mol) = -63.65
S298 (cal/mol*K) = -37.82
G298 (kcal/mol) = -52.38

! Template reaction: R_Recombination ! Flux pairs: C3H3(309), C6H6(677); C3H3(309), C6H6(677); ! Estimated using template [C_pri_rad;C_pri_rad] for rate rule [C_rad/H2/Ct;C_rad/H2/Ct] C3H3(309)+C3H3(309)=C6H6(677) 1.490e+13 0.000 -0.130

1692.

⇔

Disproportionation

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+6.7	+7.1	+7.3	+7.5

H298 (kcal/mol) = -50.60
S298 (cal/mol*K) = -9.27
G298 (kcal/mol) = -47.84

! Template reaction: Disproportionation ! Flux pairs: C3H2(526), C3H3(309); C3H4(41), C3H3(309); ! Estimated using template [Y_rad;CH_d_Rrad] for rate rule [Cd_pri_rad;Cd_Cdrad] ! Multiplied by reaction path degeneracy 4 C3H4(41)+C3H2(526)=C3H3(309)+C3H3(309) 1.289e+07 1.902 -1.131

1693.

⇔

Disproportionation

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+6.7	+7.1	+7.3	+7.5

H298 (kcal/mol) = -55.00
S298 (cal/mol*K) = -7.14
G298 (kcal/mol) = -52.88

! Template reaction: Disproportionation ! Flux pairs: C3H2(526), C3H3(309); C3H4(357), C3H3(309); ! Estimated using template [Y_rad;CH_d_Rrad] for rate rule [Cd_pri_rad;Cd_Cdrad] ! Multiplied by reaction path degeneracy 4 C3H2(526)+C3H4(357)=C3H3(309)+C3H3(309) 1.289e+07 1.902 -1.131

1694.

⇔

H_Abstraction

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+1.7	+4.7	+6.0	+6.8

H298 (kcal/mol) = -16.78
S298 (cal/mol*K) = 0.84
G298 (kcal/mol) = -17.03

! Template reaction: H_Abstraction ! Flux pairs: C3H2(525), C3H3(309); C3H4(356), C3H3(309); ! Estimated using template [Cd_Cdd/H2;Y_rad] for rate rule [Cd_Cdd/H2;Ct_rad/Ct] ! Multiplied by reaction path degeneracy 4 C3H2(525)+C3H4(356)=C3H3(309)+C3H3(309) 1.815e-01 4.343 7.451

1695.

⇔

H_Abstraction

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	-0.8	+3.0	+4.6	+5.6

Arrhenius(A=(0.0306,'cm^3/(mol*s)'), n=4.34, Ea=(48.116,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [C/H3/Ct;Cd_Cdd_rad/H] Multiplied by reaction path degeneracy 6""")

H298 (kcal/mol) = -1.64
S298 (cal/mol*K) = -2.55
G298 (kcal/mol) = -0.88

! Template reaction: H_Abstraction ! Flux pairs: C#CC(38), C3H3(309); C3H2(526), C3H3(309); ! Exact match found for rate rule [C/H3/Ct;Cd_Cdd_rad/H] ! Multiplied by reaction path degeneracy 6 C#CC(38)+C3H2(526)=C3H3(309)+C3H3(309) 3.060e-02 4.340 11.500

1696.

⇔

R_Addition_MultipleBond

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	-2.4	+1.1	+2.4	+3.1

Arrhenius(A=(170000,'cm^3/(mol*s)'), n=1.64, Ea=(57.7392,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Estimated using an average for rate rule [Ct_Ct;CdsJ=Cdd]""")

H298 (kcal/mol) = -22.38
S298 (cal/mol*K) = -35.74
G298 (kcal/mol) = -11.73

! Template reaction: R_Addition_MultipleBond ! Flux pairs: C3H3(309), C6H6(678); C3H3(309), C6H6(678); ! Estimated using an average for rate rule [Ct_Ct;CdsJ=Cdd] C3H3(309)+C3H3(309)=C6H6(678) 1.700e+05 1.640 13.800

1697.

⇔

R_Addition_MultipleBond

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	-2.4	+1.1	+2.4	+3.1

Arrhenius(A=(170000,'cm^3/(mol*s)'), n=1.64, Ea=(57.7392,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Estimated using an average for rate rule [Ct_Ct;CdsJ=Cdd]""")

H298 (kcal/mol) = -28.12
S298 (cal/mol*K) = -38.36
G298 (kcal/mol) = -16.69

! Template reaction: R_Addition_MultipleBond ! Flux pairs: C3H3(309), C6H6(679); C3H3(309), C6H6(679); ! Estimated using an average for rate rule [Ct_Ct;CdsJ=Cdd] C3H3(309)+C3H3(309)=C6H6(679) 1.700e+05 1.640 13.800

1698.

⇔

R_Addition_MultipleBond

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	-1.9	+1.9	+3.4	+4.2

Arrhenius(A=(0.00316335,'m^3/(mol*s)'), n=2.47667, Ea=(57.7796,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [Cds_Cdd;CsJ-CtHH] Ea raised from 53.1 to 57.8 kJ/mol to match endothermicity of reaction.""")

H298 (kcal/mol) = 12.68
S298 (cal/mol*K) = -29.22
G298 (kcal/mol) = 21.39

! Template reaction: R_Addition_MultipleBond ! Flux pairs: C3H3(309), C6H6(680); C3H3(309), C6H6(680); ! Estimated using an average for rate rule [Cds_Cdd;CsJ-CtHH] ! Ea raised from 53.1 to 57.8 kJ/mol to match endothermicity of reaction. C3H3(309)+C3H3(309)=C6H6(680) 3.163e+03 2.477 13.810

1699.

⇔

1,4_Linear_birad_scission

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+13.0	+13.0	+13.0	+13.0

Arrhenius(A=(1e+13,'s^-1'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [RJJ] Multiplied by reaction path degeneracy 2""")

H298 (kcal/mol) = -63.37
S298 (cal/mol*K) = 25.94
G298 (kcal/mol) = -71.10

! Template reaction: 1,4_Linear_birad_scission ! Flux pairs: C6H6(681), C3H3(309); C6H6(681), C3H3(309); ! Exact match found for rate rule [RJJ] ! Multiplied by reaction path degeneracy 2 C6H6(681)=C3H3(309)+C3H3(309) 1.000e+13 0.000 0.000

1700.

⇔

1,4_Linear_birad_scission

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+13.3	+13.3	+13.3	+13.3

Arrhenius(A=(2e+13,'s^-1'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [RJJ] Multiplied by reaction path degeneracy 4""")

H298 (kcal/mol) = -58.39
S298 (cal/mol*K) = 24.85
G298 (kcal/mol) = -65.80

! Template reaction: 1,4_Linear_birad_scission ! Flux pairs: C6H6(682), C3H3(309); C6H6(682), C3H3(309); ! Exact match found for rate rule [RJJ] ! Multiplied by reaction path degeneracy 4 C6H6(682)=C3H3(309)+C3H3(309) 2.000e+13 0.000 0.000

1701.

⇔

R_Recombination

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+6.7	+6.7	+6.7	+6.7

Arrhenius(A=(5e+12,'cm^3/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""Estimated using template [Cs_rad;Cd_allenic] for rate rule [C_rad/H2/Ct;Cd_allenic]""")

H298 (kcal/mol) = -63.11
S298 (cal/mol*K) = -37.21
G298 (kcal/mol) = -52.03

! Template reaction: R_Recombination ! Flux pairs: C3H3(309), C6H6(683); C3H3(309), C6H6(683); ! Estimated using template [Cs_rad;Cd_allenic] for rate rule [C_rad/H2/Ct;Cd_allenic] C3H3(309)+C3H3(309)=C6H6(683) 5.000e+12 0.000 0.000

1702.

⇔

Disproportionation

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+7.1	+6.9	+6.7	+6.6

Arrhenius(A=(9.12e+14,'cm^3/(mol*s)','*|/',1.5), n=-0.7, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""Estimated using template [Cd_pri_rad;Cmethyl_Rrad] for rate rule [Cd_pri_rad;Cmethyl_Cdrad] Multiplied by reaction path degeneracy 6""")

H298 (kcal/mol) = -78.00
S298 (cal/mol*K) = -10.28
G298 (kcal/mol) = -74.94

! Template reaction: Disproportionation ! Flux pairs: C3H2(526), C3H3(309); C3H4(42), C3H3(309); ! Estimated using template [Cd_pri_rad;Cmethyl_Rrad] for rate rule [Cd_pri_rad;Cmethyl_Cdrad] ! Multiplied by reaction path degeneracy 6 C3H4(42)+C3H2(526)=C3H3(309)+C3H3(309) 9.120e+14 -0.700 0.000

1703.

⇔

H_Abstraction

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	-0.1	+3.8	+5.4	+6.4

Arrhenius(A=(0.2464,'cm^3/(mol*s)'), n=4.34, Ea=(49.7896,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [Cd_Cdd/H2;Cd_Cdd_rad/H] Multiplied by reaction path degeneracy 8""")

H298 (kcal/mol) = -4.08
S298 (cal/mol*K) = -1.74
G298 (kcal/mol) = -3.56

! Template reaction: H_Abstraction ! Flux pairs: C3H2(526), C3H3(309); C3H4(356), C3H3(309); ! Exact match found for rate rule [Cd_Cdd/H2;Cd_Cdd_rad/H] ! Multiplied by reaction path degeneracy 8 C3H2(526)+C3H4(356)=C3H3(309)+C3H3(309) 2.464e-01 4.340 11.900

1704.

⇔

R_Addition_MultipleBond

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	-2.8	+1.0	+2.5	+3.3

Arrhenius(A=(0.000101674,'m^3/(mol*s)'), n=2.67764, Ea=(57.3048,'kJ/mol'), T0=(1,'K'), comment="""Estimated using average of templates [Cd_R;CdsJ=Cdd] + [Cds_Cdd;CJ] for rate rule [Cds_Cdd;CdsJ=Cdd] Ea raised from 52.1 to 57.3 kJ/mol to match endothermicity of reaction.""")

H298 (kcal/mol) = 12.45
S298 (cal/mol*K) = -28.59
G298 (kcal/mol) = 20.97

! Template reaction: R_Addition_MultipleBond ! Flux pairs: C3H3(309), C6H6(684); C3H3(309), C6H6(684); ! Estimated using average of templates [Cd_R;CdsJ=Cdd] + [Cds_Cdd;CJ] for rate rule [Cds_Cdd;CdsJ=Cdd] ! Ea raised from 52.1 to 57.3 kJ/mol to match endothermicity of reaction. C3H3(309)+C3H3(309)=C6H6(684) 1.017e+02 2.678 13.696

1705.

⇔

1,4_Linear_birad_scission

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+13.0	+13.0	+13.0	+13.0

Arrhenius(A=(1e+13,'s^-1'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [RJJ] Multiplied by reaction path degeneracy 2""")

H298 (kcal/mol) = -89.01
S298 (cal/mol*K) = 23.36
G298 (kcal/mol) = -95.98

! Template reaction: 1,4_Linear_birad_scission ! Flux pairs: C6H6(685), C3H3(309); C6H6(685), C3H3(309); ! Exact match found for rate rule [RJJ] ! Multiplied by reaction path degeneracy 2 C6H6(685)=C3H3(309)+C3H3(309) 1.000e+13 0.000 0.000

1706.

⇔

R_Recombination

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+6.2	+6.3	+6.3	+6.4

Arrhenius(A=(4.29e+09,'cm^3/(mol*s)'), n=0.8, Ea=(-4.30952,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""Exact match found for rate rule [Cd_allenic;Cd_allenic]""")

H298 (kcal/mol) = -68.67
S298 (cal/mol*K) = -40.54
G298 (kcal/mol) = -56.59

! Template reaction: R_Recombination ! Flux pairs: C3H3(309), C6H6(686); C3H3(309), C6H6(686); ! Exact match found for rate rule [Cd_allenic;Cd_allenic] C3H3(309)+C3H3(309)=C6H6(686) 4.290e+09 0.800 -1.030

1707.

⇔

Intra_R_Add_Exocyclic

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+5.7	+8.6	+9.5	+10.0

Arrhenius(A=(5.41e+10,'s^-1'), n=0.21, Ea=(53.5552,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [R5_DS;multiplebond_intra;radadd_intra_cdsingleH] for rate rule [R5_DS_T;triplebond_intra_H;radadd_intra_cdsingleH]""")

H298 (kcal/mol) = -13.42
S298 (cal/mol*K) = -8.58
G298 (kcal/mol) = -10.86

! Template reaction: Intra_R_Add_Exocyclic ! Flux pairs: C5H5(550), C5H5(687); ! Estimated using template [R5_DS;multiplebond_intra;radadd_intra_cdsingleH] for rate rule [R5_DS_T;triplebond_intra_H;radadd_intra_cdsingleH] C5H5(550)=C5H5(687) 5.410e+10 0.210 12.800

1708.

⇔

Intra_R_Add_Endocyclic

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+6.0	+8.7	+9.7	+10.2

Arrhenius(A=(2.88e+10,'s^-1'), n=0.31, Ea=(12.1,'kcal/mol'), T0=(1,'K'), comment="""Matched reaction 11 C5H5 <=> C5H5-2 in Intra_R_Add_Endocyclic/training""")

H298 (kcal/mol) = -27.64
S298 (cal/mol*K) = -8.64
G298 (kcal/mol) = -25.07

! Template reaction: Intra_R_Add_Endocyclic ! Flux pairs: C5H5(550), C5H5(688); ! Matched reaction 11 C5H5 <=> C5H5-2 in Intra_R_Add_Endocyclic/training C5H5(550)=C5H5(688) 2.880e+10 0.310 12.100

1709.

⇔

R_Addition_MultipleBond

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+6.1	+7.3	+7.9	+8.2

Arrhenius(A=(1.384e+09,'cm^3/(mol*s)'), n=1.64, Ea=(14.2256,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [Ct-Cs_Ct-H;HJ] Multiplied by reaction path degeneracy 2""")

H298 (kcal/mol) = -35.31
S298 (cal/mol*K) = -20.85
G298 (kcal/mol) = -29.09

! Template reaction: R_Addition_MultipleBond ! Flux pairs: C5H4(689), C5H5(550); H(6), C5H5(550); ! Exact match found for rate rule [Ct-Cs_Ct-H;HJ] ! Multiplied by reaction path degeneracy 2 C5H4(689)+H(6)=C5H5(550) 1.384e+09 1.640 3.400

1710.

⇔

intra_H_migration

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	-5.1	+4.4	+7.7	+9.3

Arrhenius(A=(3.24e+11,'s^-1'), n=0.73, Ea=(177.402,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [R2H_D;Cd_rad_out_singleH;Cd_H_out_singleNd]""")

H298 (kcal/mol) = -2.20
S298 (cal/mol*K) = 0.42
G298 (kcal/mol) = -2.33

! Template reaction: intra_H_migration ! Flux pairs: C5H5(550), C5H5(690); ! Exact match found for rate rule [R2H_D;Cd_rad_out_singleH;Cd_H_out_singleNd] C5H5(550)=C5H5(690) 3.240e+11 0.730 42.400

1711.

⇔

intra_H_migration

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	-2.9	+4.9	+7.6	+8.9

Arrhenius(A=(1.846e+10,'s^-1'), n=0.74, Ea=(145.185,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Estimated using template [R3H_DS;Cd_rad_out_singleH;Cs_H_out_1H] for rate rule [R3H_DS;Cd_rad_out_singleH;Cs_H_out_H/Ct] Multiplied by reaction path degeneracy 2""")

H298 (kcal/mol) = -35.74
S298 (cal/mol*K) = -6.37
G298 (kcal/mol) = -33.84

! Template reaction: intra_H_migration ! Flux pairs: C5H5(550), C5H5(691); ! Estimated using template [R3H_DS;Cd_rad_out_singleH;Cs_H_out_1H] for rate rule [R3H_DS;Cd_rad_out_singleH;Cs_H_out_H/Ct] ! Multiplied by reaction path degeneracy 2 C5H5(550)=C5H5(691) 1.846e+10 0.740 34.700

1712.

⇔

intra_H_migration

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	-1.1	+5.2	+7.4	+8.6

Arrhenius(A=(2.468e+06,'s^-1'), n=1.554, Ea=(111.445,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [R5H_RSSR;Y_rad_out;Cd_H_out_singleH] for rate rule [R5H_TSSD;Ct_rad_out;Cd_H_out_singleH] Multiplied by reaction path degeneracy 2""")

H298 (kcal/mol) = -21.50
S298 (cal/mol*K) = -0.72
G298 (kcal/mol) = -21.29

! Template reaction: intra_H_migration ! Flux pairs: C5H5(692), C5H5(550); ! Estimated using template [R5H_RSSR;Y_rad_out;Cd_H_out_singleH] for rate rule [R5H_TSSD;Ct_rad_out;Cd_H_out_singleH] ! Multiplied by reaction path degeneracy 2 C5H5(692)=C5H5(550) 2.468e+06 1.554 26.636

1713.

⇔

R_Recombination

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+7.6	+7.6	+7.6	+7.6

Arrhenius(A=(7.76815e+06,'m^3/(mol*s)'), n=0.218181, Ea=(-0.996586,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [C_pri_rad;Y_rad] for rate rule [C_rad/H2/Ct;Y_rad] Multiplied by reaction path degeneracy 2""")

H298 (kcal/mol) = -87.35
S298 (cal/mol*K) = -38.87
G298 (kcal/mol) = -75.77

! Template reaction: R_Recombination ! Flux pairs: C3H3(309), C5H5(550); C2H2(26), C5H5(550); ! Estimated using template [C_pri_rad;Y_rad] for rate rule [C_rad/H2/Ct;Y_rad] ! Multiplied by reaction path degeneracy 2 C3H3(309)+C2H2(26)=C5H5(550) 7.768e+12 0.218 -0.238

1714.

⇔

R_Recombination

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+7.5	+7.5	+7.5	+7.5

Arrhenius(A=(4.76526e+07,'m^3/(mol*s)'), n=-0.065625, Ea=(-0.080542,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [Y_rad;C_rad/H2/Cd] for rate rule [Ct_rad/Ct;C_rad/H2/Cd]""")

H298 (kcal/mol) = -102.76
S298 (cal/mol*K) = -40.17
G298 (kcal/mol) = -90.79

! Template reaction: R_Recombination ! Flux pairs: C2H(31), C5H5(550); C3H4(41), C5H5(550); ! Estimated using template [Y_rad;C_rad/H2/Cd] for rate rule [Ct_rad/Ct;C_rad/H2/Cd] C2H(31)+C3H4(41)=C5H5(550) 4.765e+13 -0.066 -0.019

1715.

⇔

R_Recombination

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+7.3	+7.3	+7.3	+7.3

Arrhenius(A=(2e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""Estimated using an average for rate rule [C_rad/H/TwoDe;H_rad]""")

H298 (kcal/mol) = -76.06
S298 (cal/mol*K) = -25.98
G298 (kcal/mol) = -68.32

! Template reaction: R_Recombination ! Flux pairs: C5H4(693), C5H5(550); H(6), C5H5(550); ! Estimated using an average for rate rule [C_rad/H/TwoDe;H_rad] C5H4(693)+H(6)=C5H5(550) 2.000e+13 0.000 0.000

1716.

⇔

R_Recombination

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+7.3	+7.3	+7.3	+7.3

Arrhenius(A=(1.14178e+07,'m^3/(mol*s)'), n=0.0622222, Ea=(-1.02276,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [Y_rad;H_rad]""")

H298 (kcal/mol) = -109.00
S298 (cal/mol*K) = -29.23
G298 (kcal/mol) = -100.29

! Template reaction: R_Recombination ! Flux pairs: C5H4(694), C5H5(550); H(6), C5H5(550); ! Estimated using an average for rate rule [Y_rad;H_rad] C5H4(694)+H(6)=C5H5(550) 1.142e+13 0.062 -0.244

1717.

⇔

R_Recombination

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+8.3	+8.3	+8.3	+8.3

Arrhenius(A=(1.81e+14,'cm^3/(mol*s)','*|/',3), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""Exact match found for rate rule [H_rad;Ct_rad/Ct]""")

H298 (kcal/mol) = -132.70
S298 (cal/mol*K) = -29.53
G298 (kcal/mol) = -123.90

! Template reaction: R_Recombination ! Flux pairs: H(6), C5H5(550); C5H4(695), C5H5(550); ! Exact match found for rate rule [H_rad;Ct_rad/Ct] C5H4(695)+H(6)=C5H5(550) 1.810e+14 0.000 0.000

1718.

⇔

Disproportionation

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+5.9	+6.2	+6.5	+6.7

H298 (kcal/mol) = -67.66
S298 (cal/mol*K) = -10.23
G298 (kcal/mol) = -64.62

! Template reaction: Disproportionation ! Flux pairs: C2H5(5), ethane(1); C5H6(696), C5H5(550); ! Estimated using template [Cs_rad;CH_d_Rrad] for rate rule [C_rad/H2/Cs;Cd_Cdrad] ! Multiplied by reaction path degeneracy 2 C5H6(696)+C2H5(5)=C5H5(550)+ethane(1) 2.277e+06 1.870 -1.110

1719.

⇔

Disproportionation

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+5.9	+6.2	+6.5	+6.7

H298 (kcal/mol) = -65.46
S298 (cal/mol*K) = -12.02
G298 (kcal/mol) = -61.88

! Template reaction: Disproportionation ! Flux pairs: C2H5(5), ethane(1); C5H6(477), C5H5(550); ! Estimated using template [Cs_rad;CH_d_Rrad] for rate rule [C_rad/H2/Cs;Cd_Cdrad] ! Multiplied by reaction path degeneracy 2 C5H6(477)+C2H5(5)=C5H5(550)+ethane(1) 2.277e+06 1.870 -1.110

1720.

⇔

H_Abstraction

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+2.9	+4.9	+5.9	+6.6

Arrhenius(A=(0.04248,'cm^3/(mol*s)'), n=4.34, Ea=(14.2256,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Estimated using template [C/H3/Cs;Cd_pri_rad] for rate rule [C/H3/Cs\H3;Cd_Cd\H\Cs|H2|Cs_pri_rad] Multiplied by reaction path degeneracy 6""")

H298 (kcal/mol) = -10.10
S298 (cal/mol*K) = 3.40
G298 (kcal/mol) = -11.11

! Template reaction: H_Abstraction ! Flux pairs: ethane(1), C2H5(5); C5H5(550), C5H6(547); ! Estimated using template [C/H3/Cs;Cd_pri_rad] for rate rule [C/H3/Cs\H3;Cd_Cd\H\Cs|H2|Cs_pri_rad] ! Multiplied by reaction path degeneracy 6 C5H5(550)+ethane(1)=C5H6(547)+C2H5(5) 4.248e-02 4.340 3.400

1721.

⇔

Disproportionation

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+5.6	+5.9	+6.2	+6.4

Arrhenius(A=(1.13842,'m^3/(mol*s)'), n=1.87, Ea=(-4.64424,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [C_methyl;CH_d_Rrad] for rate rule [C_methyl;Cd_Cdrad]""")

H298 (kcal/mol) = -69.50
S298 (cal/mol*K) = -8.46
G298 (kcal/mol) = -66.98

! Template reaction: Disproportionation ! Flux pairs: CH3(4), C(3); C5H5(550), C5H4(689); ! Estimated using template [C_methyl;CH_d_Rrad] for rate rule [C_methyl;Cd_Cdrad] C5H5(550)+CH3(4)=C5H4(689)+C(3) 1.138e+06 1.870 -1.110

1722.

⇔

Disproportionation

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+7.0	+7.2	+7.4	+7.6

H298 (kcal/mol) = -77.33
S298 (cal/mol*K) = -5.70
G298 (kcal/mol) = -75.63

! Template reaction: Disproportionation ! Flux pairs: CH2(7), CH3(4); C5H6(696), C5H5(550); ! Estimated using template [Y_1centerbirad;CH_d_Rrad] for rate rule [CH2_triplet;Cd_Cdrad] ! Multiplied by reaction path degeneracy 2 C5H6(696)+CH2(7)=C5H5(550)+CH3(4) 3.400e+08 1.500 -0.890

1723.

⇔

Disproportionation

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+7.0	+7.2	+7.4	+7.6

H298 (kcal/mol) = -75.13
S298 (cal/mol*K) = -7.50
G298 (kcal/mol) = -72.90

! Template reaction: Disproportionation ! Flux pairs: CH2(7), CH3(4); C5H6(477), C5H5(550); ! Estimated using template [Y_1centerbirad;CH_d_Rrad] for rate rule [CH2_triplet;Cd_Cdrad] ! Multiplied by reaction path degeneracy 2 CH2(7)+C5H6(477)=C5H5(550)+CH3(4) 3.400e+08 1.500 -0.890

1724.

⇔

H_Abstraction

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+7.2	+6.7	+6.7	+6.9

Arrhenius(A=(3,'cm^3/(mol*s)'), n=3.52, Ea=(-31.2963,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Estimated using template [X_H_or_Xrad_H_Xbirad_H_Xtrirad_H;Cd_Cd\H\Cs|H2|Cs_pri_rad] for rate rule [CH3_rad_H;Cd_Cd\H\Cs|H2|Cs_pri_rad] Multiplied by reaction path degeneracy 3""")

H298 (kcal/mol) = -0.43
S298 (cal/mol*K) = -1.12
G298 (kcal/mol) = -0.10

! Template reaction: H_Abstraction ! Flux pairs: CH3(4), CH2(7); C5H5(550), C5H6(547); ! Estimated using template [X_H_or_Xrad_H_Xbirad_H_Xtrirad_H;Cd_Cd\H\Cs|H2|Cs_pri_rad] for rate rule [CH3_rad_H;Cd_Cd\H\Cs|H2|Cs_pri_rad] ! Multiplied by reaction path degeneracy 3 C5H5(550)+CH3(4)=C5H6(547)+CH2(7) 3.000e+00 3.520 -7.480

1725.

⇔

H_Abstraction

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+3.3	+4.9	+5.8	+6.4

Arrhenius(A=(2.00276e-08,'m^3/(mol*s)'), n=4.34, Ea=(7.322,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [C/H2/TwoDe;C_methyl] Multiplied by reaction path degeneracy 2""")

H298 (kcal/mol) = -28.75
S298 (cal/mol*K) = -3.34
G298 (kcal/mol) = -27.76

! Template reaction: H_Abstraction ! Flux pairs: CH3(4), C(3); C5H5(550), C5H4(693); ! Estimated using an average for rate rule [C/H2/TwoDe;C_methyl] ! Multiplied by reaction path degeneracy 2 C5H5(550)+CH3(4)=C5H4(693)+C(3) 2.003e-02 4.340 1.750

1726.

⇔

H_Abstraction

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	-1.9	+2.1	+3.6	+4.4

Arrhenius(A=(810000,'cm^3/(mol*s)'), n=1.87, Ea=(65.7871,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [X_H;C_methyl]""")

H298 (kcal/mol) = 4.19
S298 (cal/mol*K) = -0.09
G298 (kcal/mol) = 4.22

! Template reaction: H_Abstraction ! Flux pairs: CH3(4), C(3); C5H5(550), C5H4(694); ! Exact match found for rate rule [X_H;C_methyl] C5H5(550)+CH3(4)=C5H4(694)+C(3) 8.100e+05 1.870 15.724

1727.

⇔

H_Abstraction

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+6.0	+6.1	+6.2	+6.2

H298 (kcal/mol) = -27.89
S298 (cal/mol*K) = -0.21
G298 (kcal/mol) = -27.83

! Template reaction: H_Abstraction ! Flux pairs: C(3), CH3(4); C5H4(695), C5H5(550); ! Estimated using template [C_methane;Ct_rad] for rate rule [C_methane;Ct_rad/Ct] ! Multiplied by reaction path degeneracy 4 C5H4(695)+C(3)=C5H5(550)+CH3(4) 1.812e+12 0.000 0.500

1728.

⇔

R_Addition_MultipleBond

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+1.8	+4.4	+5.5	+6.1

Arrhenius(A=(138000,'cm^3/(mol*s)'), n=2.41, Ea=(36.8192,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [Ct-Cs_Ct-H;CsJ-HHH]""")

H298 (kcal/mol) = -24.68
S298 (cal/mol*K) = -32.00
G298 (kcal/mol) = -15.14

! Template reaction: R_Addition_MultipleBond ! Flux pairs: CH3(4), C6H8(697); C5H5(550), C6H8(697); ! Exact match found for rate rule [Ct-Cs_Ct-H;CsJ-HHH] C5H5(550)+CH3(4)=C6H8(697) 1.380e+05 2.410 8.800

1729.

⇔

R_Addition_MultipleBond

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+2.6	+4.9	+5.9	+6.4

Arrhenius(A=(178000,'cm^3/(mol*s)'), n=2.41, Ea=(30.1248,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [Ct-H_Ct-Cs;CsJ-HHH]""")

H298 (kcal/mol) = -26.30
S298 (cal/mol*K) = -30.55
G298 (kcal/mol) = -17.19

! Template reaction: R_Addition_MultipleBond ! Flux pairs: CH3(4), C6H8(698); C5H5(550), C6H8(698); ! Exact match found for rate rule [Ct-H_Ct-Cs;CsJ-HHH] C5H5(550)+CH3(4)=C6H8(698) 1.780e+05 2.410 7.200

1730.

⇔

R_Recombination

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+7.9	+7.9	+7.9	+7.9

Arrhenius(A=(7.23e+13,'cm^3/(mol*s)','+|-',1.81e+13), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), comment="""Exact match found for rate rule [C_methyl;Cd_pri_rad]""")

H298 (kcal/mol) = -101.86
S298 (cal/mol*K) = -39.17
G298 (kcal/mol) = -90.19

! Template reaction: R_Recombination ! Flux pairs: CH3(4), C6H8(557); C5H5(550), C6H8(557); ! Exact match found for rate rule [C_methyl;Cd_pri_rad] C5H5(550)+CH3(4)=C6H8(557) 7.230e+13 0.000 0.000

1731.

⇔

Disproportionation

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+5.6	+5.9	+6.2	+6.4

Arrhenius(A=(1.13842,'m^3/(mol*s)'), n=1.87, Ea=(-4.64424,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [Cs_rad;CH_d_Rrad] for rate rule [C_rad/H2/Cs;Cd_Cdrad]""")

H298 (kcal/mol) = -65.79
S298 (cal/mol*K) = -11.36
G298 (kcal/mol) = -62.41

! Template reaction: Disproportionation ! Flux pairs: C2H5(5), ethane(1); C5H5(550), C5H4(689); ! Estimated using template [Cs_rad;CH_d_Rrad] for rate rule [C_rad/H2/Cs;Cd_Cdrad] C5H5(550)+C2H5(5)=C5H4(689)+ethane(1) 1.138e+06 1.870 -1.110

1732.

⇔

Disproportionation

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+6.8	+6.6	+6.4	+6.3

H298 (kcal/mol) = -75.17
S298 (cal/mol*K) = -8.79
G298 (kcal/mol) = -72.55

! Template reaction: Disproportionation ! Flux pairs: C2H5(5), C2H4(8); C5H5(550), C5H6(547); ! Exact match found for rate rule [Cd_pri_rad;Cmethyl_Csrad] ! Multiplied by reaction path degeneracy 3 C5H5(550)+C2H5(5)=C5H6(547)+C2H4(8) 4.560e+14 -0.700 0.000

1733.

⇔

Disproportionation

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+5.8	+6.1	+6.3	+6.4

H298 (kcal/mol) = -67.66
S298 (cal/mol*K) = -7.47
G298 (kcal/mol) = -65.44

! Template reaction: Disproportionation ! Flux pairs: C2H4(9), C2H5(5); C5H6(696), C5H5(550); ! Estimated using average of templates [Y_rad_birad_trirad_quadrad;Cd_Cdrad] + [Y_rad;CH_d_Rrad] for rate rule [Y_rad;Cd_Cdrad] ! Multiplied by reaction path degeneracy 4 C5H6(696)+C2H4(9)=C5H5(550)+C2H5(5) 2.589e+11 0.321 1.090

1734.

⇔

Disproportionation

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+5.8	+6.1	+6.3	+6.4

H298 (kcal/mol) = -65.46
S298 (cal/mol*K) = -9.27
G298 (kcal/mol) = -62.70

! Template reaction: Disproportionation ! Flux pairs: C2H4(9), C2H5(5); C5H6(477), C5H5(550); ! Estimated using average of templates [Y_rad_birad_trirad_quadrad;Cd_Cdrad] + [Y_rad;CH_d_Rrad] for rate rule [Y_rad;Cd_Cdrad] ! Multiplied by reaction path degeneracy 4 C2H4(9)+C5H6(477)=C5H5(550)+C2H5(5) 2.589e+11 0.321 1.090

1735.

⇔

H_Abstraction

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+1.4	+3.5	+4.6	+5.2

Arrhenius(A=(1.40014e-10,'m^3/(mol*s)'), n=4.675, Ea=(12.6775,'kJ/mol'), T0=(1,'K'), comment="""Estimated using average of templates [C_sec;C_rad/H2/Cs\H3] + [C/H2/TwoDe;C_rad/H2/Cs] for rate rule [C/H2/TwoDe;C_rad/H2/Cs\H3] Multiplied by reaction path degeneracy 2""")

H298 (kcal/mol) = -25.04
S298 (cal/mol*K) = -6.23
G298 (kcal/mol) = -23.18

! Template reaction: H_Abstraction ! Flux pairs: C2H5(5), ethane(1); C5H5(550), C5H4(693); ! Estimated using average of templates [C_sec;C_rad/H2/Cs\H3] + [C/H2/TwoDe;C_rad/H2/Cs] for rate rule [C/H2/TwoDe;C_rad/H2/Cs\H3] ! Multiplied by reaction path degeneracy 2 C5H5(550)+C2H5(5)=C5H4(693)+ethane(1) 1.400e-04 4.675 3.030

1736.

⇔

H_Abstraction

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+1.9	+4.5	+5.7	+6.5

Arrhenius(A=(7.65434e-10,'m^3/(mol*s)'), n=4.9, Ea=(21.171,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [C/H3/Cs\H3;Y_rad] Multiplied by reaction path degeneracy 6""")

H298 (kcal/mol) = -7.90
S298 (cal/mol*K) = 2.98
G298 (kcal/mol) = -8.79

! Template reaction: H_Abstraction ! Flux pairs: ethane(1), C2H5(5); C5H4(694), C5H5(550); ! Estimated using an average for rate rule [C/H3/Cs\H3;Y_rad] ! Multiplied by reaction path degeneracy 6 C5H4(694)+ethane(1)=C5H5(550)+C2H5(5) 7.654e-04 4.900 5.060

1737.

⇔

H_Abstraction

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+6.6	+6.6	+6.6	+6.6

H298 (kcal/mol) = -31.60
S298 (cal/mol*K) = 2.68
G298 (kcal/mol) = -32.40

! Template reaction: H_Abstraction ! Flux pairs: ethane(1), C2H5(5); C5H4(695), C5H5(550); ! Estimated using template [C/H3/Cs;Ct_rad] for rate rule [C/H3/Cs\H3;Ct_rad/Ct] ! Multiplied by reaction path degeneracy 6 C5H4(695)+ethane(1)=C5H5(550)+C2H5(5) 3.612e+12 0.000 0.000

1738.

⇔

R_Addition_MultipleBond

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+1.1	+3.6	+4.6	+5.2

Arrhenius(A=(14000,'cm^3/(mol*s)'), n=2.41, Ea=(34.4343,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [Ct-Cs_Ct-H;CsJ-CsHH]""")

H298 (kcal/mol) = -23.14
S298 (cal/mol*K) = -35.70
G298 (kcal/mol) = -12.50

! Template reaction: R_Addition_MultipleBond ! Flux pairs: C2H5(5), C7H10(699); C5H5(550), C7H10(699); ! Exact match found for rate rule [Ct-Cs_Ct-H;CsJ-CsHH] C5H5(550)+C2H5(5)=C7H10(699) 1.400e+04 2.410 8.230

1739.

⇔

R_Addition_MultipleBond

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+1.9	+4.0	+4.9	+5.5

Arrhenius(A=(18100,'cm^3/(mol*s)'), n=2.41, Ea=(27.7399,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [Ct-H_Ct-Cs;CsJ-CsHH]""")

H298 (kcal/mol) = -24.76
S298 (cal/mol*K) = -34.25
G298 (kcal/mol) = -14.55

! Template reaction: R_Addition_MultipleBond ! Flux pairs: C2H5(5), C7H10(700); C5H5(550), C7H10(700); ! Exact match found for rate rule [Ct-H_Ct-Cs;CsJ-CsHH] C5H5(550)+C2H5(5)=C7H10(700) 1.810e+04 2.410 6.630

1740.

⇔

R_Recombination

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+7.6	+7.6	+7.6	+7.7

H298 (kcal/mol) = -100.32
S298 (cal/mol*K) = -42.87
G298 (kcal/mol) = -87.55

! Template reaction: R_Recombination ! Flux pairs: C2H5(5), C7H10(701); C5H5(550), C7H10(701); ! Estimated using average of templates [Cs_rad;Cd_pri_rad] + [C_rad/H2/Cs;Y_rad] for rate rule [C_rad/H2/Cs;Cd_pri_rad] C5H5(550)+C2H5(5)=C7H10(701) 2.063e+13 0.097 -0.140

1741.

⇔

Disproportionation

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+5.9	+6.2	+6.5	+6.7

H298 (kcal/mol) = -71.37
S298 (cal/mol*K) = -7.33
G298 (kcal/mol) = -69.19

! Template reaction: Disproportionation ! Flux pairs: CH3(4), C(3); C5H6(696), C5H5(550); ! Estimated using template [C_methyl;CH_d_Rrad] for rate rule [C_methyl;Cd_Cdrad] ! Multiplied by reaction path degeneracy 2 C5H6(696)+CH3(4)=C5H5(550)+C(3) 2.277e+06 1.870 -1.110

1742.

⇔

Disproportionation

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+5.9	+6.2	+6.5	+6.7

H298 (kcal/mol) = -69.17
S298 (cal/mol*K) = -9.13
G298 (kcal/mol) = -66.45

! Template reaction: Disproportionation ! Flux pairs: CH3(4), C(3); C5H6(477), C5H5(550); ! Estimated using template [C_methyl;CH_d_Rrad] for rate rule [C_methyl;Cd_Cdrad] ! Multiplied by reaction path degeneracy 2 C5H6(477)+CH3(4)=C5H5(550)+C(3) 2.277e+06 1.870 -1.110

1743.

⇔

H_Abstraction

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+4.5	+5.5	+6.1	+6.5

Arrhenius(A=(2.99065e-07,'m^3/(mol*s)'), n=3.93, Ea=(-3.72376,'kJ/mol'), T0=(1,'K'), comment="""Estimated using average of templates [X_H;Cd_Cd\H\Cs|H2|Cs_pri_rad] + [C_methane;Cd_pri_rad] for rate rule [C_methane;Cd_Cd\H\Cs|H2|Cs_pri_rad] Multiplied by reaction path degeneracy 4""")

H298 (kcal/mol) = -6.39
S298 (cal/mol*K) = 0.51
G298 (kcal/mol) = -6.54

! Template reaction: H_Abstraction ! Flux pairs: C(3), CH3(4); C5H5(550), C5H6(547); ! Estimated using average of templates [X_H;Cd_Cd\H\Cs|H2|Cs_pri_rad] + [C_methane;Cd_pri_rad] for rate rule [C_methane;Cd_Cd\H\Cs|H2|Cs_pri_rad] ! Multiplied by reaction path degeneracy 4 C5H5(550)+C(3)=C5H6(547)+CH3(4) 2.991e-01 3.930 -0.890

1744.

⇔

Disproportionation

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+7.3	+7.5	+7.7	+7.9

Arrhenius(A=(678.823,'m^3/(mol*s)'), n=1.5, Ea=(-3.72376,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [H_rad;CH_d_Rrad] for rate rule [H_rad;Cd_Cdrad] Multiplied by reaction path degeneracy 2""")

H298 (kcal/mol) = -68.90
S298 (cal/mol*K) = -2.75
G298 (kcal/mol) = -68.08

! Template reaction: Disproportionation ! Flux pairs: H(6), H2(12); C5H5(550), C5H4(689); ! Estimated using template [H_rad;CH_d_Rrad] for rate rule [H_rad;Cd_Cdrad] ! Multiplied by reaction path degeneracy 2 C5H5(550)+H(6)=C5H4(689)+H2(12) 6.788e+08 1.500 -0.890

1745.

⇔

H_Abstraction

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+5.8	+7.0	+7.8	+8.3

Arrhenius(A=(8.44637e-07,'m^3/(mol*s)'), n=4.34, Ea=(-1.4644,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [C/H2/TwoDe;H_rad] Multiplied by reaction path degeneracy 2""")

H298 (kcal/mol) = -28.15
S298 (cal/mol*K) = 2.37
G298 (kcal/mol) = -28.85

! Template reaction: H_Abstraction ! Flux pairs: H(6), H2(12); C5H5(550), C5H4(693); ! Estimated using an average for rate rule [C/H2/TwoDe;H_rad] ! Multiplied by reaction path degeneracy 2 C5H5(550)+H(6)=C5H4(693)+H2(12) 8.446e-01 4.340 -0.350

1746.

⇔

H_Abstraction

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+1.0	+4.1	+5.3	+6.0

Arrhenius(A=(2.4e+08,'cm^3/(mol*s)'), n=1.5, Ea=(52.3674,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [X_H;H_rad]""")

H298 (kcal/mol) = 4.79
S298 (cal/mol*K) = 5.62
G298 (kcal/mol) = 3.12

! Template reaction: H_Abstraction ! Flux pairs: H(6), H2(12); C5H5(550), C5H4(694); ! Exact match found for rate rule [X_H;H_rad] C5H5(550)+H(6)=C5H4(694)+H2(12) 2.400e+08 1.500 12.516

1747.

⇔

H_Abstraction

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+6.1	+6.6	+6.7	+6.8

H298 (kcal/mol) = -28.49
S298 (cal/mol*K) = -5.92
G298 (kcal/mol) = -26.73

! Template reaction: H_Abstraction ! Flux pairs: H2(12), H(6); C5H4(695), C5H5(550); ! Estimated using template [H2;Ct_rad] for rate rule [H2;Ct_rad/Ct] ! Multiplied by reaction path degeneracy 2 C5H4(695)+H2(12)=C5H5(550)+H(6) 1.080e+13 0.000 2.170

1748.

⇔

R_Addition_MultipleBond

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+5.8	+7.0	+7.6	+7.9

Arrhenius(A=(6.92e+08,'cm^3/(mol*s)'), n=1.64, Ea=(14.2256,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [Ct-Cs_Ct-H;HJ]""")

H298 (kcal/mol) = -33.44
S298 (cal/mol*K) = -21.99
G298 (kcal/mol) = -26.88

! Template reaction: R_Addition_MultipleBond ! Flux pairs: H(6), C5H6(696); C5H5(550), C5H6(696); ! Exact match found for rate rule [Ct-Cs_Ct-H;HJ] C5H5(550)+H(6)=C5H6(696) 6.920e+08 1.640 3.400

1749.

⇔

R_Addition_MultipleBond

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+6.2	+7.4	+7.9	+8.2

Arrhenius(A=(1.5e+09,'cm^3/(mol*s)'), n=1.64, Ea=(13.0959,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [Ct-H_Ct-Cs;HJ]""")

H298 (kcal/mol) = -35.64
S298 (cal/mol*K) = -20.19
G298 (kcal/mol) = -29.62

! Template reaction: R_Addition_MultipleBond ! Flux pairs: H(6), C5H6(477); C5H5(550), C5H6(477); ! Exact match found for rate rule [Ct-H_Ct-Cs;HJ] C5H5(550)+H(6)=C5H6(477) 1.500e+09 1.640 3.130

1750.

⇔

R_Recombination

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+8.1	+8.1	+8.1	+8.1

Arrhenius(A=(1.21e+14,'cm^3/(mol*s)','+|-',4.82e+13), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), comment="""Exact match found for rate rule [H_rad;Cd_pri_rad]""")

H298 (kcal/mol) = -111.20
S298 (cal/mol*K) = -28.81
G298 (kcal/mol) = -102.61

! Template reaction: R_Recombination ! Flux pairs: H(6), C5H6(547); C5H5(550), C5H6(547); ! Exact match found for rate rule [H_rad;Cd_pri_rad] C5H5(550)+H(6)=C5H6(547) 1.210e+14 0.000 0.000

1751.

⇔

Disproportionation

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+6.4	+6.8	+7.0	+7.2

H298 (kcal/mol) = -77.76
S298 (cal/mol*K) = -9.58
G298 (kcal/mol) = -74.91

! Template reaction: Disproportionation ! Flux pairs: C2H3(13), C5H5(550); C5H6(696), C2H4(8); ! Estimated using template [Y_rad;CH_d_Rrad] for rate rule [Cd_pri_rad;Cd_Cdrad] ! Multiplied by reaction path degeneracy 2 C5H6(696)+C2H3(13)=C5H5(550)+C2H4(8) 6.447e+06 1.902 -1.131

1752.

⇔

Disproportionation

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+6.4	+6.8	+7.0	+7.2

H298 (kcal/mol) = -75.56
S298 (cal/mol*K) = -11.37
G298 (kcal/mol) = -72.17

! Template reaction: Disproportionation ! Flux pairs: C2H3(13), C5H5(550); C5H6(477), C2H4(8); ! Estimated using template [Y_rad;CH_d_Rrad] for rate rule [Cd_pri_rad;Cd_Cdrad] ! Multiplied by reaction path degeneracy 2 C2H3(13)+C5H6(477)=C5H5(550)+C2H4(8) 6.447e+06 1.902 -1.131

1753.

⇔

Disproportionation

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+5.2	+5.2	+5.2	+5.2

Arrhenius(A=(1.5e+11,'cm^3/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""Estimated using an average for rate rule [C_rad/H/TwoDe;Cmethyl_Csrad] Multiplied by reaction path degeneracy 3""")

H298 (kcal/mol) = -40.03
S298 (cal/mol*K) = -5.96
G298 (kcal/mol) = -38.26

! Template reaction: Disproportionation ! Flux pairs: C5H4(693), C5H5(550); C2H5(5), C2H4(8); ! Estimated using an average for rate rule [C_rad/H/TwoDe;Cmethyl_Csrad] ! Multiplied by reaction path degeneracy 3 C5H4(693)+C2H5(5)=C5H5(550)+C2H4(8) 1.500e+11 0.000 0.000

1754.

⇔

H_Abstraction

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+1.6	+4.3	+5.5	+6.2

Arrhenius(A=(0.037,'cm^3/(mol*s)'), n=4.34, Ea=(25.5224,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Estimated using template [Cd_pri;Cd_pri_rad] for rate rule [Cd/H2/NonDeC;Cd_Cd\H\Cs|H2|Cs_pri_rad] Multiplied by reaction path degeneracy 4""")

H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 2.75
G298 (kcal/mol) = -0.82

! Template reaction: H_Abstraction ! Flux pairs: C2H4(8), C2H3(13); C5H5(550), C5H6(547); ! Estimated using template [Cd_pri;Cd_pri_rad] for rate rule [Cd/H2/NonDeC;Cd_Cd\H\Cs|H2|Cs_pri_rad] ! Multiplied by reaction path degeneracy 4 C5H5(550)+C2H4(8)=C5H6(547)+C2H3(13) 3.700e-02 4.340 6.100

1755.

⇔

R_Addition_MultipleBond

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+4.2	+5.3	+5.8	+6.2

H298 (kcal/mol) = -35.25
S298 (cal/mol*K) = -32.05
G298 (kcal/mol) = -25.70

! Template reaction: R_Addition_MultipleBond ! Flux pairs: C2H4(8), C7H9(702); C5H5(550), C7H9(702); ! Exact match found for rate rule [Cds-HH_Cds-HH;CdsJ-H] ! Multiplied by reaction path degeneracy 2 C5H5(550)+C2H4(8)=C7H9(702) 2.860e+04 2.410 1.800

1756.

⇔

1,4_Linear_birad_scission

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+13.0	+13.0	+13.0	+13.0

Arrhenius(A=(1e+13,'s^-1'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [RJJ] Multiplied by reaction path degeneracy 2""")

H298 (kcal/mol) = -40.31
S298 (cal/mol*K) = 23.43
G298 (kcal/mol) = -47.30

! Template reaction: 1,4_Linear_birad_scission ! Flux pairs: C7H9(703), C2H4(8); C7H9(703), C5H5(550); ! Exact match found for rate rule [RJJ] ! Multiplied by reaction path degeneracy 2 C7H9(703)=C5H5(550)+C2H4(8) 1.000e+13 0.000 0.000

1757.

⇔

1,4_Linear_birad_scission

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+13.0	+13.0	+13.0	+13.0

Arrhenius(A=(1e+13,'s^-1'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [RJJ] Multiplied by reaction path degeneracy 2""")

H298 (kcal/mol) = -41.93
S298 (cal/mol*K) = 24.88
G298 (kcal/mol) = -49.35

! Template reaction: 1,4_Linear_birad_scission ! Flux pairs: C7H9(704), C2H4(8); C7H9(704), C5H5(550); ! Exact match found for rate rule [RJJ] ! Multiplied by reaction path degeneracy 2 C7H9(704)=C5H5(550)+C2H4(8) 1.000e+13 0.000 0.000

1758.

⇔

Disproportionation

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+7.6	+7.8	+8.0	+8.2

H298 (kcal/mol) = -70.77
S298 (cal/mol*K) = -1.62
G298 (kcal/mol) = -70.29

! Template reaction: Disproportionation ! Flux pairs: H(6), H2(12); C5H6(696), C5H5(550); ! Estimated using template [H_rad;CH_d_Rrad] for rate rule [H_rad;Cd_Cdrad] ! Multiplied by reaction path degeneracy 4 C5H6(696)+H(6)=C5H5(550)+H2(12) 1.358e+09 1.500 -0.890

1759.

⇔

Disproportionation

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+7.6	+7.8	+8.0	+8.2

H298 (kcal/mol) = -68.57
S298 (cal/mol*K) = -3.42
G298 (kcal/mol) = -67.55

! Template reaction: Disproportionation ! Flux pairs: H(6), H2(12); C5H6(477), C5H5(550); ! Estimated using template [H_rad;CH_d_Rrad] for rate rule [H_rad;Cd_Cdrad] ! Multiplied by reaction path degeneracy 4 C5H6(477)+H(6)=C5H5(550)+H2(12) 1.358e+09 1.500 -0.890

1760.

⇔

H_Abstraction

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+7.1	+6.5	+6.6	+6.7

Arrhenius(A=(2,'cm^3/(mol*s)'), n=3.52, Ea=(-31.2963,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Estimated using template [X_H;Cd_Cd\H\Cs|H2|Cs_pri_rad] for rate rule [H2;Cd_Cd\H\Cs|H2|Cs_pri_rad] Multiplied by reaction path degeneracy 2""")

H298 (kcal/mol) = -6.99
S298 (cal/mol*K) = -5.20
G298 (kcal/mol) = -5.44

! Template reaction: H_Abstraction ! Flux pairs: H2(12), H(6); C5H5(550), C5H6(547); ! Estimated using template [X_H;Cd_Cd\H\Cs|H2|Cs_pri_rad] for rate rule [H2;Cd_Cd\H\Cs|H2|Cs_pri_rad] ! Multiplied by reaction path degeneracy 2 C5H5(550)+H2(12)=C5H6(547)+H(6) 2.000e+00 3.520 -7.480

1761.

⇔

Disproportionation

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+5.6	+5.9	+6.2	+6.4

Arrhenius(A=(1.13842,'m^3/(mol*s)'), n=1.87, Ea=(-4.64424,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [Cs_rad;CH_d_Rrad] for rate rule [C_rad/H2/Cs;Cd_Cdrad]""")

H298 (kcal/mol) = -65.79
S298 (cal/mol*K) = -11.36
G298 (kcal/mol) = -62.41

! Template reaction: Disproportionation ! Flux pairs: C3H7(14), CCC(10); C5H5(550), C5H4(689); ! Estimated using template [Cs_rad;CH_d_Rrad] for rate rule [C_rad/H2/Cs;Cd_Cdrad] C5H5(550)+C3H7(14)=C5H4(689)+CCC(10) 1.138e+06 1.870 -1.110

1762.

⇔

Disproportionation

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+6.4	+6.4	+6.4	+6.4

H298 (kcal/mol) = -78.11
S298 (cal/mol*K) = -6.87
G298 (kcal/mol) = -76.07

! Template reaction: Disproportionation ! Flux pairs: C3H7(14), C3H6(18); C5H5(550), C5H6(547); ! Exact match found for rate rule [Cd_pri_rad;C/H2/Nd_Csrad] ! Multiplied by reaction path degeneracy 2 C5H5(550)+C3H7(14)=C5H6(547)+C3H6(18) 2.420e+12 0.000 0.000

1763.

⇔

Disproportionation

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+5.5	+5.8	+6.0	+6.1

H298 (kcal/mol) = -65.01
S298 (cal/mol*K) = -9.94
G298 (kcal/mol) = -62.05

! Template reaction: Disproportionation ! Flux pairs: C3H6(20), C3H7(14); C5H6(696), C5H5(550); ! Estimated using average of templates [Y_rad_birad_trirad_quadrad;Cd_Cdrad] + [Y_rad;CH_d_Rrad] for rate rule [Y_rad;Cd_Cdrad] ! Multiplied by reaction path degeneracy 2 C5H6(696)+C3H6(20)=C5H5(550)+C3H7(14) 1.295e+11 0.321 1.090

1764.

⇔

Disproportionation

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+5.5	+5.8	+6.0	+6.1

H298 (kcal/mol) = -62.81
S298 (cal/mol*K) = -11.74
G298 (kcal/mol) = -59.32

! Template reaction: Disproportionation ! Flux pairs: C3H6(20), C3H7(14); C5H6(477), C5H5(550); ! Estimated using average of templates [Y_rad_birad_trirad_quadrad;Cd_Cdrad] + [Y_rad;CH_d_Rrad] for rate rule [Y_rad;Cd_Cdrad] ! Multiplied by reaction path degeneracy 2 C3H6(20)+C5H6(477)=C5H5(550)+C3H7(14) 1.295e+11 0.321 1.090

1765.

⇔

Disproportionation

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+6.2	+6.5	+6.8	+7.0

H298 (kcal/mol) = -67.66
S298 (cal/mol*K) = -7.47
G298 (kcal/mol) = -65.44

! Template reaction: Disproportionation ! Flux pairs: C3H6(21), C3H7(14); C5H6(696), C5H5(550); ! Estimated using template [Cs_rad;CH_d_Rrad] for rate rule [C_rad/H2/Cs;Cd_Cdrad] ! Multiplied by reaction path degeneracy 4 C5H6(696)+C3H6(21)=C5H5(550)+C3H7(14) 4.554e+06 1.870 -1.110

1766.

⇔

Disproportionation

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+6.2	+6.5	+6.8	+7.0

H298 (kcal/mol) = -65.46
S298 (cal/mol*K) = -9.27
G298 (kcal/mol) = -62.70

! Template reaction: Disproportionation ! Flux pairs: C3H6(21), C3H7(14); C5H6(477), C5H5(550); ! Estimated using template [Cs_rad;CH_d_Rrad] for rate rule [C_rad/H2/Cs;Cd_Cdrad] ! Multiplied by reaction path degeneracy 4 C3H6(21)+C5H6(477)=C5H5(550)+C3H7(14) 4.554e+06 1.870 -1.110

1767.

⇔

H_Abstraction

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+2.6	+4.6	+5.6	+6.3

Arrhenius(A=(0.02124,'cm^3/(mol*s)'), n=4.34, Ea=(14.2256,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Estimated using template [C/H3/Cs;Cd_pri_rad] for rate rule [C/H3/Cs;Cd_Cd\H\Cs|H2|Cs_pri_rad] Multiplied by reaction path degeneracy 3""")

H298 (kcal/mol) = -10.10
S298 (cal/mol*K) = 0.65
G298 (kcal/mol) = -10.29

! Template reaction: H_Abstraction ! Flux pairs: C3H7(14), C3H6(21); C5H5(550), C5H6(547); ! Estimated using template [C/H3/Cs;Cd_pri_rad] for rate rule [C/H3/Cs;Cd_Cd\H\Cs|H2|Cs_pri_rad] ! Multiplied by reaction path degeneracy 3 C5H5(550)+C3H7(14)=C5H6(547)+C3H6(21) 2.124e-02 4.340 3.400

1768.

⇔

H_Abstraction

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+2.6	+4.2	+5.0	+5.6

Arrhenius(A=(2.30634e-09,'m^3/(mol*s)'), n=4.34, Ea=(4.3932,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [C/H2/TwoDe;C_rad/H2/Cs] Multiplied by reaction path degeneracy 2""")

H298 (kcal/mol) = -25.04
S298 (cal/mol*K) = -6.23
G298 (kcal/mol) = -23.18

! Template reaction: H_Abstraction ! Flux pairs: C3H7(14), CCC(10); C5H5(550), C5H4(693); ! Estimated using an average for rate rule [C/H2/TwoDe;C_rad/H2/Cs] ! Multiplied by reaction path degeneracy 2 C5H5(550)+C3H7(14)=C5H4(693)+CCC(10) 2.306e-03 4.340 1.050

1769.

⇔

H_Abstraction

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+1.9	+4.1	+5.2	+6.0

Arrhenius(A=(1.866e-10,'m^3/(mol*s)'), n=4.87, Ea=(14.644,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [C/H3/Cs\H2\Cs;Y_rad] Multiplied by reaction path degeneracy 6""")

H298 (kcal/mol) = -7.90
S298 (cal/mol*K) = 2.98
G298 (kcal/mol) = -8.79

! Template reaction: H_Abstraction ! Flux pairs: CCC(10), C3H7(14); C5H4(694), C5H5(550); ! Estimated using an average for rate rule [C/H3/Cs\H2\Cs;Y_rad] ! Multiplied by reaction path degeneracy 6 C5H4(694)+CCC(10)=C5H5(550)+C3H7(14) 1.866e-04 4.870 3.500

1770.

⇔

H_Abstraction

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+1.9	+4.1	+5.2	+6.0

H298 (kcal/mol) = -31.60
S298 (cal/mol*K) = 2.68
G298 (kcal/mol) = -32.40

! Template reaction: H_Abstraction ! Flux pairs: CCC(10), C3H7(14); C5H4(695), C5H5(550); ! Estimated using template [C/H3/Cs\H2\Cs;Y_rad] for rate rule [C/H3/Cs\H2\Cs;Ct_rad/Ct] ! Multiplied by reaction path degeneracy 6 C5H4(695)+CCC(10)=C5H5(550)+C3H7(14) 1.866e-04 4.870 3.500

1771.

⇔

R_Addition_MultipleBond

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+1.1	+3.6	+4.6	+5.2

Arrhenius(A=(14000,'cm^3/(mol*s)'), n=2.41, Ea=(34.4343,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [Ct-Cs_Ct-H;CsJ-CsHH]""")

H298 (kcal/mol) = -23.14
S298 (cal/mol*K) = -35.70
G298 (kcal/mol) = -12.50

! Template reaction: R_Addition_MultipleBond ! Flux pairs: C3H7(14), C8H12(705); C5H5(550), C8H12(705); ! Exact match found for rate rule [Ct-Cs_Ct-H;CsJ-CsHH] C5H5(550)+C3H7(14)=C8H12(705) 1.400e+04 2.410 8.230

1772.

⇔

R_Addition_MultipleBond

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+1.9	+4.0	+4.9	+5.5

Arrhenius(A=(18100,'cm^3/(mol*s)'), n=2.41, Ea=(27.7399,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [Ct-H_Ct-Cs;CsJ-CsHH]""")

H298 (kcal/mol) = -24.76
S298 (cal/mol*K) = -34.25
G298 (kcal/mol) = -14.55

! Template reaction: R_Addition_MultipleBond ! Flux pairs: C3H7(14), C8H12(706); C5H5(550), C8H12(706); ! Exact match found for rate rule [Ct-H_Ct-Cs;CsJ-CsHH] C5H5(550)+C3H7(14)=C8H12(706) 1.810e+04 2.410 6.630

1773.

⇔

R_Recombination

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+7.6	+7.6	+7.6	+7.7

H298 (kcal/mol) = -100.32
S298 (cal/mol*K) = -42.87
G298 (kcal/mol) = -87.55

! Template reaction: R_Recombination ! Flux pairs: C3H7(14), C8H12(707); C5H5(550), C8H12(707); ! Estimated using average of templates [Cs_rad;Cd_pri_rad] + [C_rad/H2/Cs;Y_rad] for rate rule [C_rad/H2/Cs;Cd_pri_rad] C5H5(550)+C3H7(14)=C8H12(707) 2.063e+13 0.097 -0.140

1774.

⇔

Disproportionation

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+6.1	+6.5	+6.7	+6.9

Arrhenius(A=(3.22368,'m^3/(mol*s)'), n=1.90225, Ea=(-4.73001,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [Y_rad;CH_d_Rrad] for rate rule [Cd_pri_rad;Cd_Cdrad]""")

H298 (kcal/mol) = -75.89
S298 (cal/mol*K) = -10.71
G298 (kcal/mol) = -72.70

! Template reaction: Disproportionation ! Flux pairs: C2H3(13), C2H4(8); C5H5(550), C5H4(689); ! Estimated using template [Y_rad;CH_d_Rrad] for rate rule [Cd_pri_rad;Cd_Cdrad] C5H5(550)+C2H3(13)=C5H4(689)+C2H4(8) 3.224e+06 1.902 -1.131

1775.

⇔

Disproportionation

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+6.4	+6.8	+7.0	+7.2

H298 (kcal/mol) = -76.85
S298 (cal/mol*K) = -9.98
G298 (kcal/mol) = -73.88

! Template reaction: Disproportionation ! Flux pairs: C2H3(13), C#C(25); C5H5(550), C5H6(547); ! Estimated using template [Y_rad;CH_d_Rrad] for rate rule [Cd_pri_rad;Cd_Cdrad] ! Multiplied by reaction path degeneracy 2 C5H5(550)+C2H3(13)=C5H6(547)+C#C(25) 6.447e+06 1.902 -1.131

1776.

⇔

Disproportionation

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+5.8	+6.1	+6.3	+6.4

H298 (kcal/mol) = -77.76
S298 (cal/mol*K) = -5.45
G298 (kcal/mol) = -76.14

! Template reaction: Disproportionation ! Flux pairs: C2H2(26), C5H5(550); C5H6(696), C2H3(13); ! Estimated using average of templates [Y_rad_birad_trirad_quadrad;Cd_Cdrad] + [Y_rad;CH_d_Rrad] for rate rule [Y_rad;Cd_Cdrad] ! Multiplied by reaction path degeneracy 4 C5H6(696)+C2H2(26)=C5H5(550)+C2H3(13) 2.589e+11 0.321 1.090

1777.

⇔

Disproportionation

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+5.8	+6.1	+6.3	+6.4

H298 (kcal/mol) = -75.56
S298 (cal/mol*K) = -7.24
G298 (kcal/mol) = -73.41

! Template reaction: Disproportionation ! Flux pairs: C2H2(26), C5H5(550); C5H6(477), C2H3(13); ! Estimated using average of templates [Y_rad_birad_trirad_quadrad;Cd_Cdrad] + [Y_rad;CH_d_Rrad] for rate rule [Y_rad;Cd_Cdrad] ! Multiplied by reaction path degeneracy 4 C5H6(477)+C2H2(26)=C5H5(550)+C2H3(13) 2.589e+11 0.321 1.090

1778.

⇔

H_Abstraction

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	-0.9	+3.2	+4.8	+5.8

H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 1.38
G298 (kcal/mol) = -0.41

! Template reaction: H_Abstraction ! Flux pairs: C2H2(26), C2H3(13); C5H6(547), C5H5(550); ! Estimated using template [Cd_pri;Y_rad] for rate rule [Cd/H2/NonDeC;Y_rad] ! Multiplied by reaction path degeneracy 4 C5H6(547)+C2H2(26)=C5H5(550)+C2H3(13) 7.802e+03 2.881 15.083

1779.

⇔

H_Abstraction

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+4.1	+5.1	+5.7	+6.2

Arrhenius(A=(3.34883e-08,'m^3/(mol*s)'), n=4.12, Ea=(-3.95388,'kJ/mol'), T0=(1,'K'), comment="""Estimated using average of templates [C_sec;Cd_Cd\H2_pri_rad] + [C/H2/TwoDe;Cd_pri_rad] for rate rule [C/H2/TwoDe;Cd_Cd\H2_pri_rad] Multiplied by reaction path degeneracy 2""")

H298 (kcal/mol) = -35.14
S298 (cal/mol*K) = -5.58
G298 (kcal/mol) = -33.48

! Template reaction: H_Abstraction ! Flux pairs: C2H3(13), C2H4(8); C5H5(550), C5H4(693); ! Estimated using average of templates [C_sec;Cd_Cd\H2_pri_rad] + [C/H2/TwoDe;Cd_pri_rad] for rate rule [C/H2/TwoDe;Cd_Cd\H2_pri_rad] ! Multiplied by reaction path degeneracy 2 C5H5(550)+C2H3(13)=C5H4(693)+C2H4(8) 3.349e-02 4.120 -0.945

1780.

⇔

H_Abstraction

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+2.3	+3.9	+4.7	+5.3

Arrhenius(A=(2.9508e-08,'m^3/(mol*s)'), n=3.92667, Ea=(6.95939,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [X_H;Cd_Cd\H2_pri_rad]""")

H298 (kcal/mol) = -2.20
S298 (cal/mol*K) = -2.33
G298 (kcal/mol) = -1.50

! Template reaction: H_Abstraction ! Flux pairs: C2H3(13), C2H4(8); C5H5(550), C5H4(694); ! Estimated using an average for rate rule [X_H;Cd_Cd\H2_pri_rad] C5H5(550)+C2H3(13)=C5H4(694)+C2H4(8) 2.951e-02 3.927 1.663

1781.

⇔

H_Abstraction

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+2.9	+5.0	+5.8	+6.2

H298 (kcal/mol) = -21.50
S298 (cal/mol*K) = 2.03
G298 (kcal/mol) = -22.11

! Template reaction: H_Abstraction ! Flux pairs: C2H4(8), C2H3(13); C5H4(695), C5H5(550); ! Estimated using average of templates [Cd_H;Ct_rad] + [Cd_pri;Y_rad] for rate rule [Cd/H2/NonDeC;Ct_rad/Ct] ! Multiplied by reaction path degeneracy 4 C5H4(695)+C2H4(8)=C5H5(550)+C2H3(13) 1.943e+08 1.441 7.541

1782.

⇔

R_Addition_MultipleBond

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+3.3	+5.1	+5.9	+6.4

Arrhenius(A=(94600,'cm^3/(mol*s)'), n=2.41, Ea=(20.7945,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [Ct-Cs_Ct-H;CdsJ-H]""")

H298 (kcal/mol) = -39.62
S298 (cal/mol*K) = -38.38
G298 (kcal/mol) = -28.18

! Template reaction: R_Addition_MultipleBond ! Flux pairs: C2H3(13), C7H8(708); C5H5(550), C7H8(708); ! Exact match found for rate rule [Ct-Cs_Ct-H;CdsJ-H] C5H5(550)+C2H3(13)=C7H8(708) 9.460e+04 2.410 4.970

1783.

⇔

R_Addition_MultipleBond

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+4.1	+5.6	+6.2	+6.7

Arrhenius(A=(122000,'cm^3/(mol*s)'), n=2.41, Ea=(14.1001,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [Ct-H_Ct-Cs;CdsJ-H]""")

H298 (kcal/mol) = -41.59
S298 (cal/mol*K) = -36.62
G298 (kcal/mol) = -30.68

! Template reaction: R_Addition_MultipleBond ! Flux pairs: C2H3(13), C7H8(709); C5H5(550), C7H8(709); ! Exact match found for rate rule [Ct-H_Ct-Cs;CdsJ-H] C5H5(550)+C2H3(13)=C7H8(709) 1.220e+05 2.410 3.370

1784.

⇔

R_Recombination

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+7.9	+7.9	+7.9	+7.9

Arrhenius(A=(7.23e+13,'cm^3/(mol*s)','+|-',1.2e+13), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), comment="""Exact match found for rate rule [Cd_pri_rad;Cd_pri_rad]""")

H298 (kcal/mol) = -117.15
S298 (cal/mol*K) = -45.24
G298 (kcal/mol) = -103.67

! Template reaction: R_Recombination ! Flux pairs: C2H3(13), C7H8(710); C5H5(550), C7H8(710); ! Exact match found for rate rule [Cd_pri_rad;Cd_pri_rad] C5H5(550)+C2H3(13)=C7H8(710) 7.230e+13 0.000 0.000

1785.

⇔

Disproportionation

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+5.9	+6.2	+6.5	+6.7

Arrhenius(A=(2.27684,'m^3/(mol*s)'), n=1.87, Ea=(-4.64424,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [Cs_rad;CH_d_Rrad] for rate rule [C_rad/H/TwoDe;Cd_Cdrad] Multiplied by reaction path degeneracy 2""")

H298 (kcal/mol) = -41.71
S298 (cal/mol*K) = -7.15
G298 (kcal/mol) = -39.58

! Template reaction: Disproportionation ! Flux pairs: C5H4(693), C5H5(550); C2H3(13), C#C(25); ! Estimated using template [Cs_rad;CH_d_Rrad] for rate rule [C_rad/H/TwoDe;Cd_Cdrad] ! Multiplied by reaction path degeneracy 2 C5H4(693)+C2H3(13)=C5H5(550)+C#C(25) 2.277e+06 1.870 -1.110

1786.

⇔

H_Abstraction

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+2.6	+4.7	+5.5	+5.9

H298 (kcal/mol) = -21.50
S298 (cal/mol*K) = -2.10
G298 (kcal/mol) = -20.87

! Template reaction: H_Abstraction ! Flux pairs: C2H(31), C#C(25); C5H6(547), C5H5(550); ! Estimated using average of templates [Cd_H;Ct_rad] + [Cd_pri;Y_rad] for rate rule [Cd/H2/NonDeC;Ct_rad/Ct] ! Multiplied by reaction path degeneracy 2 C5H6(547)+C2H(31)=C5H5(550)+C#C(25) 9.716e+07 1.441 7.541

1787.

⇔

R_Addition_MultipleBond

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+3.6	+4.6	+5.1	+5.4

H298 (kcal/mol) = -40.30
S298 (cal/mol*K) = -35.26
G298 (kcal/mol) = -29.79

! Template reaction: R_Addition_MultipleBond ! Flux pairs: C#C(25), C7H7(711); C5H5(550), C7H7(711); ! Exact match found for rate rule [Ct-H_Ct-H;CdsJ-H] ! Multiplied by reaction path degeneracy 2 C5H5(550)+C#C(25)=C7H7(711) 2.510e+05 1.900 2.110

1788.

⇔

1,4_Linear_birad_scission

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+13.0	+13.0	+13.0	+13.0

Arrhenius(A=(1e+13,'s^-1'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [RJJ] Multiplied by reaction path degeneracy 2""")

H298 (kcal/mol) = -35.26
S298 (cal/mol*K) = 26.64
G298 (kcal/mol) = -43.20

! Template reaction: 1,4_Linear_birad_scission ! Flux pairs: C7H7(712), C#C(25); C7H7(712), C5H5(550); ! Exact match found for rate rule [RJJ] ! Multiplied by reaction path degeneracy 2 C7H7(712)=C5H5(550)+C#C(25) 1.000e+13 0.000 0.000

1789.

⇔

1,4_Linear_birad_scission

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+13.0	+13.0	+13.0	+13.0

Arrhenius(A=(1e+13,'s^-1'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [RJJ] Multiplied by reaction path degeneracy 2""")

H298 (kcal/mol) = -37.23
S298 (cal/mol*K) = 28.40
G298 (kcal/mol) = -45.70

! Template reaction: 1,4_Linear_birad_scission ! Flux pairs: C7H7(713), C#C(25); C7H7(713), C5H5(550); ! Exact match found for rate rule [RJJ] ! Multiplied by reaction path degeneracy 2 C7H7(713)=C5H5(550)+C#C(25) 1.000e+13 0.000 0.000

1790.

⇔

Disproportionation

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+6.1	+6.5	+6.7	+6.9

Arrhenius(A=(3.22368,'m^3/(mol*s)'), n=1.90225, Ea=(-4.73001,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [Y_rad;CH_d_Rrad] for rate rule [Cd_pri_rad;Cd_Cdrad]""")

H298 (kcal/mol) = -75.89
S298 (cal/mol*K) = -7.96
G298 (kcal/mol) = -73.52

! Template reaction: Disproportionation ! Flux pairs: C3H5(32), C3H6(18); C5H5(550), C5H4(689); ! Estimated using template [Y_rad;CH_d_Rrad] for rate rule [Cd_pri_rad;Cd_Cdrad] C5H5(550)+C3H5(32)=C5H4(689)+C3H6(18) 3.224e+06 1.902 -1.131

1791.

⇔

Disproportionation

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+6.1	+6.5	+6.7	+6.9

Arrhenius(A=(3.22368,'m^3/(mol*s)'), n=1.90225, Ea=(-4.73001,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [Y_rad;CH_d_Rrad] for rate rule [Cd_pri_rad;Cd_Cdrad]""")

H298 (kcal/mol) = -78.56
S298 (cal/mol*K) = -7.31
G298 (kcal/mol) = -76.39

! Template reaction: Disproportionation ! Flux pairs: C3H5(32), C#CC(38); C5H5(550), C5H6(547); ! Estimated using template [Y_rad;CH_d_Rrad] for rate rule [Cd_pri_rad;Cd_Cdrad] C5H5(550)+C3H5(32)=C5H6(547)+C#CC(38) 3.224e+06 1.902 -1.131

1792.

⇔

Disproportionation

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+5.9	+6.2	+6.5	+6.7

Arrhenius(A=(2.27684,'m^3/(mol*s)'), n=1.87, Ea=(-4.64424,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [Cs_rad;CH_d_Rrad] for rate rule [C_rad/H2/Cd;Cd_Cdrad] Multiplied by reaction path degeneracy 2""")

H298 (kcal/mol) = -48.16
S298 (cal/mol*K) = -6.23
G298 (kcal/mol) = -46.31

! Template reaction: Disproportionation ! Flux pairs: C3H4(41), C5H5(550); C5H6(696), C3H5(32); ! Estimated using template [Cs_rad;CH_d_Rrad] for rate rule [C_rad/H2/Cd;Cd_Cdrad] ! Multiplied by reaction path degeneracy 2 C5H6(696)+C3H4(41)=C5H5(550)+C3H5(32) 2.277e+06 1.870 -1.110

1793.

⇔

Disproportionation

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+5.9	+6.2	+6.5	+6.7

Arrhenius(A=(2.27684,'m^3/(mol*s)'), n=1.87, Ea=(-4.64424,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [Cs_rad;CH_d_Rrad] for rate rule [C_rad/H2/Cd;Cd_Cdrad] Multiplied by reaction path degeneracy 2""")

H298 (kcal/mol) = -45.96
S298 (cal/mol*K) = -8.02
G298 (kcal/mol) = -43.57

! Template reaction: Disproportionation ! Flux pairs: C3H4(41), C5H5(550); C5H6(477), C3H5(32); ! Estimated using template [Cs_rad;CH_d_Rrad] for rate rule [C_rad/H2/Cd;Cd_Cdrad] ! Multiplied by reaction path degeneracy 2 C3H4(41)+C5H6(477)=C5H5(550)+C3H5(32) 2.277e+06 1.870 -1.110

1794.

⇔

H_Abstraction

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+3.6	+4.9	+5.7	+6.3

Arrhenius(A=(9.55296e-09,'m^3/(mol*s)'), n=4.34, Ea=(1.2552,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [C/H3/OneDe;Cd_pri_rad] for rate rule [C/H3/OneDe;Cd_Cd\H\Cs|H2|Cs_pri_rad] Multiplied by reaction path degeneracy 3""")

H298 (kcal/mol) = -29.60
S298 (cal/mol*K) = -0.60
G298 (kcal/mol) = -29.42

! Template reaction: H_Abstraction ! Flux pairs: C3H5(32), C3H4(41); C5H5(550), C5H6(547); ! Estimated using template [C/H3/OneDe;Cd_pri_rad] for rate rule [C/H3/OneDe;Cd_Cd\H\Cs|H2|Cs_pri_rad] ! Multiplied by reaction path degeneracy 3 C5H5(550)+C3H5(32)=C5H6(547)+C3H4(41) 9.553e-03 4.340 0.300

1795.

⇔

H_Abstraction

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+6.8	+6.2	+6.3	+6.4

Arrhenius(A=(1,'cm^3/(mol*s)'), n=3.52, Ea=(-31.2963,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Estimated using an average for rate rule [X_H;Cd_Cd\H\Cs|H2|Cs_pri_rad]""")

H298 (kcal/mol) = -2.20
S298 (cal/mol*K) = 0.42
G298 (kcal/mol) = -2.33

! Template reaction: H_Abstraction ! Flux pairs: C3H5(32), C3H4(42); C5H5(550), C5H6(547); ! Estimated using an average for rate rule [X_H;Cd_Cd\H\Cs|H2|Cs_pri_rad] C5H5(550)+C3H5(32)=C5H6(547)+C3H4(42) 1.000e+00 3.520 -7.480

1796.

⇔

H_Abstraction

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+5.2	+6.0	+6.5	+7.0

Arrhenius(A=(2.15666e-08,'m^3/(mol*s)'), n=4.34, Ea=(-11.506,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [C/H2/TwoDe;Cd_pri_rad] for rate rule [C/H2/TwoDe;Cd_Cd\H\Cs_pri_rad] Multiplied by reaction path degeneracy 2""")

H298 (kcal/mol) = -35.14
S298 (cal/mol*K) = -2.83
G298 (kcal/mol) = -34.30

! Template reaction: H_Abstraction ! Flux pairs: C3H5(32), C3H6(18); C5H5(550), C5H4(693); ! Estimated using template [C/H2/TwoDe;Cd_pri_rad] for rate rule [C/H2/TwoDe;Cd_Cd\H\Cs_pri_rad] ! Multiplied by reaction path degeneracy 2 C5H5(550)+C3H5(32)=C5H4(693)+C3H6(18) 2.157e-02 4.340 -2.750

1797.

⇔

H_Abstraction

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+6.8	+6.2	+6.3	+6.4

Arrhenius(A=(1e-06,'m^3/(mol*s)'), n=3.52, Ea=(-31.2963,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [X_H;Cd_Cd\H\Cs_pri_rad]""")

H298 (kcal/mol) = -2.20
S298 (cal/mol*K) = 0.42
G298 (kcal/mol) = -2.33

! Template reaction: H_Abstraction ! Flux pairs: C3H5(32), C3H6(18); C5H5(550), C5H4(694); ! Estimated using an average for rate rule [X_H;Cd_Cd\H\Cs_pri_rad] C5H5(550)+C3H5(32)=C5H4(694)+C3H6(18) 1.000e+00 3.520 -7.480

1798.

⇔

H_Abstraction

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+2.6	+4.7	+5.5	+5.9

H298 (kcal/mol) = -21.50
S298 (cal/mol*K) = -0.72
G298 (kcal/mol) = -21.29

! Template reaction: H_Abstraction ! Flux pairs: C3H6(18), C3H5(32); C5H4(695), C5H5(550); ! Estimated using average of templates [Cd_H;Ct_rad] + [Cd_pri;Y_rad] for rate rule [Cd/H2/NonDeC;Ct_rad/Ct] ! Multiplied by reaction path degeneracy 2 C5H4(695)+C3H6(18)=C5H5(550)+C3H5(32) 9.716e+07 1.441 7.541

1799.

⇔

R_Addition_MultipleBond

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+3.3	+5.1	+5.9	+6.4

Arrhenius(A=(94600,'cm^3/(mol*s)'), n=2.41, Ea=(20.7945,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [Ct-Cs_Ct-H;CdsJ-H]""")

H298 (kcal/mol) = -39.62
S298 (cal/mol*K) = -38.38
G298 (kcal/mol) = -28.18

! Template reaction: R_Addition_MultipleBond ! Flux pairs: C3H5(32), C8H10(714); C5H5(550), C8H10(714); ! Exact match found for rate rule [Ct-Cs_Ct-H;CdsJ-H] C5H5(550)+C3H5(32)=C8H10(714) 9.460e+04 2.410 4.970

1800.

⇔

R_Addition_MultipleBond

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+4.1	+5.6	+6.2	+6.7

Arrhenius(A=(122000,'cm^3/(mol*s)'), n=2.41, Ea=(14.1001,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [Ct-H_Ct-Cs;CdsJ-H]""")

H298 (kcal/mol) = -41.59
S298 (cal/mol*K) = -36.62
G298 (kcal/mol) = -30.68

! Template reaction: R_Addition_MultipleBond ! Flux pairs: C3H5(32), C8H10(715); C5H5(550), C8H10(715); ! Exact match found for rate rule [Ct-H_Ct-Cs;CdsJ-H] C5H5(550)+C3H5(32)=C8H10(715) 1.220e+05 2.410 3.370

1801.

⇔

R_Recombination

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+7.9	+7.9	+7.9	+7.9

Arrhenius(A=(7.23e+13,'cm^3/(mol*s)','+|-',1.2e+13), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), comment="""Exact match found for rate rule [Cd_pri_rad;Cd_pri_rad]""")

H298 (kcal/mol) = -117.15
S298 (cal/mol*K) = -45.24
G298 (kcal/mol) = -103.67

! Template reaction: R_Recombination ! Flux pairs: C3H5(32), C8H10(716); C5H5(550), C8H10(716); ! Exact match found for rate rule [Cd_pri_rad;Cd_pri_rad] C5H5(550)+C3H5(32)=C8H10(716) 7.230e+13 0.000 0.000

1802.

⇔

Disproportionation

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+5.6	+5.9	+6.2	+6.4

Arrhenius(A=(1.13842,'m^3/(mol*s)'), n=1.87, Ea=(-4.64424,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [Cs_rad;CH_d_Rrad] for rate rule [C_rad/H2/Cs;Cd_Cdrad]""")

H298 (kcal/mol) = -65.79
S298 (cal/mol*K) = -9.98
G298 (kcal/mol) = -62.82

! Template reaction: Disproportionation ! Flux pairs: C4H7(28), C4H8(27); C5H5(550), C5H4(689); ! Estimated using template [Cs_rad;CH_d_Rrad] for rate rule [C_rad/H2/Cs;Cd_Cdrad] C5H5(550)+C4H7(28)=C5H4(689)+C4H8(27) 1.138e+06 1.870 -1.110

1803.

⇔

Disproportionation

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+6.4	+6.4	+6.4	+6.4

H298 (kcal/mol) = -81.90
S298 (cal/mol*K) = -11.81
G298 (kcal/mol) = -78.38

! Template reaction: Disproportionation ! Flux pairs: C4H7(28), C4H6(30); C5H5(550), C5H6(547); ! Estimated using template [Cd_pri_rad;Cpri_Rrad] for rate rule [Cd_pri_rad;C/H2/De_Csrad] ! Multiplied by reaction path degeneracy 2 C5H5(550)+C4H7(28)=C5H6(547)+C4H6(30) 2.420e+12 0.000 0.000

1804.

⇔

Disproportionation

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+5.5	+5.8	+6.0	+6.1

H298 (kcal/mol) = -38.75
S298 (cal/mol*K) = 4.08
G298 (kcal/mol) = -39.97

! Template reaction: Disproportionation ! Flux pairs: C4H6(54), C5H5(550); C5H6(696), C4H7(28); ! Estimated using average of templates [Y_rad_birad_trirad_quadrad;Cd_Cdrad] + [Y_rad;CH_d_Rrad] for rate rule [Y_rad;Cd_Cdrad] ! Multiplied by reaction path degeneracy 2 C5H6(696)+C4H6(54)=C5H5(550)+C4H7(28) 1.295e+11 0.321 1.090

1805.

⇔

Disproportionation

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+5.5	+5.8	+6.0	+6.1

H298 (kcal/mol) = -36.55
S298 (cal/mol*K) = 2.28
G298 (kcal/mol) = -37.23

! Template reaction: Disproportionation ! Flux pairs: C4H6(54), C5H5(550); C5H6(477), C4H7(28); ! Estimated using average of templates [Y_rad_birad_trirad_quadrad;Cd_Cdrad] + [Y_rad;CH_d_Rrad] for rate rule [Y_rad;Cd_Cdrad] ! Multiplied by reaction path degeneracy 2 C5H6(477)+C4H6(54)=C5H5(550)+C4H7(28) 1.295e+11 0.321 1.090

1806.

⇔

Disproportionation

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+6.4	+6.8	+7.0	+7.2

H298 (kcal/mol) = -77.76
S298 (cal/mol*K) = -6.82
G298 (kcal/mol) = -75.73

! Template reaction: Disproportionation ! Flux pairs: C4H6(34), C5H5(550); C5H6(696), C4H7(28); ! Estimated using template [Y_rad;CH_d_Rrad] for rate rule [Cd_pri_rad;Cd_Cdrad] ! Multiplied by reaction path degeneracy 2 C5H6(696)+C4H6(34)=C5H5(550)+C4H7(28) 6.447e+06 1.902 -1.131

1807.

⇔

Disproportionation

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+6.4	+6.8	+7.0	+7.2

H298 (kcal/mol) = -75.56
S298 (cal/mol*K) = -8.62
G298 (kcal/mol) = -73.00

! Template reaction: Disproportionation ! Flux pairs: C4H6(34), C5H5(550); C5H6(477), C4H7(28); ! Estimated using template [Y_rad;CH_d_Rrad] for rate rule [Cd_pri_rad;Cd_Cdrad] ! Multiplied by reaction path degeneracy 2 C4H6(34)+C5H6(477)=C5H5(550)+C4H7(28) 6.447e+06 1.902 -1.131

1808.

⇔

Disproportionation

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+5.3	+5.7	+5.9	+6.1

Arrhenius(A=(638.848,'m^3/(mol*s)'), n=1, Ea=(1.94556,'kJ/mol'), T0=(1,'K'), comment="""Estimated using average of templates [C_sec_rad;C/H2/Nd_Csrad] + [C_rad/H/TwoDe;C/H2/Nd_Rrad] for rate rule [C_rad/H/TwoDe;C/H2/Nd_Csrad] Multiplied by reaction path degeneracy 4""")

H298 (kcal/mol) = -42.80
S298 (cal/mol*K) = -2.29
G298 (kcal/mol) = -42.12

! Template reaction: Disproportionation ! Flux pairs: C5H4(693), C5H5(550); C4H8(16), C4H7(28); ! Estimated using average of templates [C_sec_rad;C/H2/Nd_Csrad] + [C_rad/H/TwoDe;C/H2/Nd_Rrad] for rate rule [C_rad/H/TwoDe;C/H2/Nd_Csrad] ! Multiplied by reaction path degeneracy 4 C5H4(693)+C4H8(16)=C5H5(550)+C4H7(28) 6.388e+08 1.000 0.465

1809.

⇔

Disproportionation

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+5.2	+5.2	+5.2	+5.2

H298 (kcal/mol) = -40.15
S298 (cal/mol*K) = -5.38
G298 (kcal/mol) = -38.55

! Template reaction: Disproportionation ! Flux pairs: C5H4(693), C5H5(550); C4H8(57), C4H7(28); ! Estimated using an average for rate rule [C_rad/H/TwoDe;Cmethyl_Csrad] ! Multiplied by reaction path degeneracy 3 C5H4(693)+C4H8(57)=C5H5(550)+C4H7(28) 1.500e+11 0.000 0.000

1810.

⇔

H_Abstraction

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	-0.9	+2.3	+3.6	+4.4

H298 (kcal/mol) = -2.20
S298 (cal/mol*K) = 0.42
G298 (kcal/mol) = -2.33

! Template reaction: H_Abstraction ! Flux pairs: C4H7(28), C4H6(55); C5H5(550), C5H6(547); ! Estimated using template [Cd/H/NonDeC;Cd_pri_rad] for rate rule [Cd/H/NonDeC;Cd_Cd\H\Cs|H2|Cs_pri_rad] C5H5(550)+C4H7(28)=C5H6(547)+C4H6(55) 8.420e-01 3.500 9.670

1811.

⇔

H_Abstraction

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+1.3	+4.0	+5.2	+5.9

Arrhenius(A=(0.0185,'cm^3/(mol*s)'), n=4.34, Ea=(25.5224,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Estimated using template [Cd_pri;Cd_pri_rad] for rate rule [Cd/H2/NonDeC;Cd_Cd\H\Cs|H2|Cs_pri_rad] Multiplied by reaction path degeneracy 2""")

H298 (kcal/mol) = -0.00
S298 (cal/mol*K) = -0.00
G298 (kcal/mol) = -0.00

! Template reaction: H_Abstraction ! Flux pairs: C4H7(28), C4H6(34); C5H5(550), C5H6(547); ! Estimated using template [Cd_pri;Cd_pri_rad] for rate rule [Cd/H2/NonDeC;Cd_Cd\H\Cs|H2|Cs_pri_rad] ! Multiplied by reaction path degeneracy 2 C5H5(550)+C4H7(28)=C5H6(547)+C4H6(34) 1.850e-02 4.340 6.100

1812.

⇔

H_Abstraction

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+2.6	+4.2	+5.0	+5.6

H298 (kcal/mol) = -25.04
S298 (cal/mol*K) = -4.86
G298 (kcal/mol) = -23.59

! Template reaction: H_Abstraction ! Flux pairs: C4H7(28), C4H8(27); C5H5(550), C5H4(693); ! Estimated using an average for rate rule [C/H2/TwoDe;C_rad/H2/Cs] ! Multiplied by reaction path degeneracy 2 C5H5(550)+C4H7(28)=C5H4(693)+C4H8(27) 2.306e-03 4.340 1.050

1813.

⇔

H_Abstraction

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	-0.3	+3.1	+4.5	+5.3

Arrhenius(A=(0.000714241,'m^3/(mol*s)'), n=2.92848, Ea=(47.9901,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [C/H3/Cs;Y_rad] Multiplied by reaction path degeneracy 3""")

H298 (kcal/mol) = -7.90
S298 (cal/mol*K) = 1.61
G298 (kcal/mol) = -8.38

! Template reaction: H_Abstraction ! Flux pairs: C4H8(27), C4H7(28); C5H4(694), C5H5(550); ! Estimated using an average for rate rule [C/H3/Cs;Y_rad] ! Multiplied by reaction path degeneracy 3 C5H4(694)+C4H8(27)=C5H5(550)+C4H7(28) 7.142e+02 2.928 11.470

1814.

⇔

H_Abstraction

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+6.3	+6.3	+6.3	+6.3

H298 (kcal/mol) = -31.60
S298 (cal/mol*K) = 1.31
G298 (kcal/mol) = -31.99

! Template reaction: H_Abstraction ! Flux pairs: C4H8(27), C4H7(28); C5H4(695), C5H5(550); ! Estimated using template [C/H3/Cs;Ct_rad] for rate rule [C/H3/Cs;Ct_rad/Ct] ! Multiplied by reaction path degeneracy 3 C5H4(695)+C4H8(27)=C5H5(550)+C4H7(28) 1.806e+12 0.000 0.000

1815.

⇔

R_Addition_MultipleBond

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+2.9	+4.4	+5.0	+5.4

Arrhenius(A=(6870,'cm^3/(mol*s)'), n=2.41, Ea=(13.7235,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [Cds-CsH_Cds-HH;CdsJ-H]""")

H298 (kcal/mol) = -34.47
S298 (cal/mol*K) = -36.74
G298 (kcal/mol) = -23.52

! Template reaction: R_Addition_MultipleBond ! Flux pairs: C4H7(28), C9H12(717); C5H5(550), C9H12(717); ! Exact match found for rate rule [Cds-CsH_Cds-HH;CdsJ-H] C5H5(550)+C4H7(28)=C9H12(717) 6.870e+03 2.410 3.280

1816.

⇔

R_Addition_MultipleBond

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+4.0	+5.1	+5.6	+6.0

Arrhenius(A=(14400,'cm^3/(mol*s)'), n=2.41, Ea=(6.23416,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [Cds-HH_Cds-CsH;CdsJ-H]""")

H298 (kcal/mol) = -35.13
S298 (cal/mol*K) = -32.87
G298 (kcal/mol) = -25.33

! Template reaction: R_Addition_MultipleBond ! Flux pairs: C4H7(28), C9H12(718); C5H5(550), C9H12(718); ! Exact match found for rate rule [Cds-HH_Cds-CsH;CdsJ-H] C5H5(550)+C4H7(28)=C9H12(718) 1.440e+04 2.410 1.490

1817.

⇔

R_Addition_MultipleBond

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+1.1	+3.6	+4.6	+5.2

Arrhenius(A=(14000,'cm^3/(mol*s)'), n=2.41, Ea=(34.4343,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [Ct-Cs_Ct-H;CsJ-CsHH]""")

H298 (kcal/mol) = -23.14
S298 (cal/mol*K) = -35.70
G298 (kcal/mol) = -12.50

! Template reaction: R_Addition_MultipleBond ! Flux pairs: C4H7(28), C9H12(719); C5H5(550), C9H12(719); ! Exact match found for rate rule [Ct-Cs_Ct-H;CsJ-CsHH] C5H5(550)+C4H7(28)=C9H12(719) 1.400e+04 2.410 8.230

1818.

⇔

R_Addition_MultipleBond

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+1.9	+4.0	+4.9	+5.5

Arrhenius(A=(18100,'cm^3/(mol*s)'), n=2.41, Ea=(27.7399,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [Ct-H_Ct-Cs;CsJ-CsHH]""")

H298 (kcal/mol) = -24.76
S298 (cal/mol*K) = -34.25
G298 (kcal/mol) = -14.55

! Template reaction: R_Addition_MultipleBond ! Flux pairs: C4H7(28), C9H12(720); C5H5(550), C9H12(720); ! Exact match found for rate rule [Ct-H_Ct-Cs;CsJ-CsHH] C5H5(550)+C4H7(28)=C9H12(720) 1.810e+04 2.410 6.630

1819.

⇔

1,4_Linear_birad_scission

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+13.0	+13.0	+13.0	+13.0

Arrhenius(A=(1e+13,'s^-1'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [RJJ] Multiplied by reaction path degeneracy 2""")

H298 (kcal/mol) = -40.43
S298 (cal/mol*K) = 24.25
G298 (kcal/mol) = -47.66

! Template reaction: 1,4_Linear_birad_scission ! Flux pairs: C9H12(721), C4H7(28); C9H12(721), C5H5(550); ! Exact match found for rate rule [RJJ] ! Multiplied by reaction path degeneracy 2 C9H12(721)=C5H5(550)+C4H7(28) 1.000e+13 0.000 0.000

1820.

⇔

1,4_Linear_birad_scission

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+13.0	+13.0	+13.0	+13.0

Arrhenius(A=(1e+13,'s^-1'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [RJJ] Multiplied by reaction path degeneracy 2""")

H298 (kcal/mol) = -42.05
S298 (cal/mol*K) = 25.70
G298 (kcal/mol) = -49.71

! Template reaction: 1,4_Linear_birad_scission ! Flux pairs: C9H12(722), C4H7(28); C9H12(722), C5H5(550); ! Exact match found for rate rule [RJJ] ! Multiplied by reaction path degeneracy 2 C9H12(722)=C5H5(550)+C4H7(28) 1.000e+13 0.000 0.000

1821.

⇔

1,4_Linear_birad_scission

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+13.0	+13.0	+13.0	+13.0

Arrhenius(A=(1e+13,'s^-1'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [RJJ] Multiplied by reaction path degeneracy 2""")

H298 (kcal/mol) = -41.09
S298 (cal/mol*K) = 28.12
G298 (kcal/mol) = -49.47

! Template reaction: 1,4_Linear_birad_scission ! Flux pairs: C9H12(723), C4H7(28); C9H12(723), C5H5(550); ! Exact match found for rate rule [RJJ] ! Multiplied by reaction path degeneracy 2 C9H12(723)=C5H5(550)+C4H7(28) 1.000e+13 0.000 0.000

1822.

⇔

1,4_Linear_birad_scission

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+13.0	+13.0	+13.0	+13.0

Arrhenius(A=(1e+13,'s^-1'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [RJJ] Multiplied by reaction path degeneracy 2""")

H298 (kcal/mol) = -43.71
S298 (cal/mol*K) = 29.57
G298 (kcal/mol) = -52.53

! Template reaction: 1,4_Linear_birad_scission ! Flux pairs: C9H12(724), C4H7(28); C9H12(724), C5H5(550); ! Exact match found for rate rule [RJJ] ! Multiplied by reaction path degeneracy 2 C9H12(724)=C5H5(550)+C4H7(28) 1.000e+13 0.000 0.000

1823.

⇔

R_Recombination

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+7.6	+7.6	+7.6	+7.7

H298 (kcal/mol) = -100.32
S298 (cal/mol*K) = -42.87
G298 (kcal/mol) = -87.55

! Template reaction: R_Recombination ! Flux pairs: C4H7(28), C9H12(725); C5H5(550), C9H12(725); ! Estimated using average of templates [Cs_rad;Cd_pri_rad] + [C_rad/H2/Cs;Y_rad] for rate rule [C_rad/H2/Cs;Cd_pri_rad] C5H5(550)+C4H7(28)=C9H12(725) 2.063e+13 0.097 -0.140

1824.

⇔

Disproportionation

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+5.6	+5.9	+6.2	+6.4

Arrhenius(A=(1.13842,'m^3/(mol*s)'), n=1.87, Ea=(-4.64424,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [Cs_rad;CH_d_Rrad] for rate rule [C_rad/H2/Cs;Cd_Cdrad]""")

H298 (kcal/mol) = -65.79
S298 (cal/mol*K) = -10.28
G298 (kcal/mol) = -62.73

! Template reaction: Disproportionation ! Flux pairs: C4H7(50), CC1CC1(93); C5H5(550), C5H4(689); ! Estimated using template [Cs_rad;CH_d_Rrad] for rate rule [C_rad/H2/Cs;Cd_Cdrad] C5H5(550)+C4H7(50)=C5H4(689)+CC1CC1(93) 1.138e+06 1.870 -1.110

1825.

⇔

Disproportionation

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+5.9	+5.9	+5.9	+5.9

Arrhenius(A=(8.43e+11,'cm^3/(mol*s)','*|/',4), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""Exact match found for rate rule [Cd_pri_rad;C/H/NdNd_Csrad]""")

H298 (kcal/mol) = -65.66
S298 (cal/mol*K) = -7.53
G298 (kcal/mol) = -63.42

! Template reaction: Disproportionation ! Flux pairs: C4H7(50), C4H6(87); C5H5(550), C5H6(547); ! Exact match found for rate rule [Cd_pri_rad;C/H/NdNd_Csrad] C5H5(550)+C4H7(50)=C5H6(547)+C4H6(87) 8.430e+11 0.000 0.000

1826.

⇔

Disproportionation

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+5.9	+6.2	+6.5	+6.7

H298 (kcal/mol) = -72.56
S298 (cal/mol*K) = -9.94
G298 (kcal/mol) = -69.60

! Template reaction: Disproportionation ! Flux pairs: C4H6(91), C4H7(50); C5H6(696), C5H5(550); ! Estimated using template [Cs_rad;CH_d_Rrad] for rate rule [C_rad/H/NonDeC;Cd_Cdrad] ! Multiplied by reaction path degeneracy 2 C5H6(696)+C4H6(91)=C5H5(550)+C4H7(50) 2.277e+06 1.870 -1.110

1827.

⇔

Disproportionation

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+5.9	+6.2	+6.5	+6.7

H298 (kcal/mol) = -70.36
S298 (cal/mol*K) = -11.74
G298 (kcal/mol) = -66.87

! Template reaction: Disproportionation ! Flux pairs: C4H6(91), C4H7(50); C5H6(477), C5H5(550); ! Estimated using template [Cs_rad;CH_d_Rrad] for rate rule [C_rad/H/NonDeC;Cd_Cdrad] ! Multiplied by reaction path degeneracy 2 C5H6(477)+C4H6(91)=C5H5(550)+C4H7(50) 2.277e+06 1.870 -1.110

1828.

⇔

H_Abstraction

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+1.8	+4.7	+5.9	+6.6

Arrhenius(A=(2040,'cm^3/(mol*s)','*|/',10), n=3.1, Ea=(36.9029,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""Estimated using template [C/H2/NonDeC;Cd_pri_rad] for rate rule [C/H2/NonDeC;Cd_Cd\H\Cs|H2|Cs_pri_rad] Multiplied by reaction path degeneracy 4""")

H298 (kcal/mol) = -5.20
S298 (cal/mol*K) = 3.12
G298 (kcal/mol) = -6.13

! Template reaction: H_Abstraction ! Flux pairs: C4H7(50), C4H6(91); C5H5(550), C5H6(547); ! Estimated using template [C/H2/NonDeC;Cd_pri_rad] for rate rule [C/H2/NonDeC;Cd_Cd\H\Cs|H2|Cs_pri_rad] ! Multiplied by reaction path degeneracy 4 C5H5(550)+C4H7(50)=C5H6(547)+C4H6(91) 2.040e+03 3.100 8.820

1829.

⇔

H_Abstraction

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+2.6	+4.2	+5.0	+5.6

H298 (kcal/mol) = -25.04
S298 (cal/mol*K) = -5.16
G298 (kcal/mol) = -23.50

! Template reaction: H_Abstraction ! Flux pairs: C4H7(50), CC1CC1(93); C5H5(550), C5H4(693); ! Estimated using an average for rate rule [C/H2/TwoDe;C_rad/H2/Cs] ! Multiplied by reaction path degeneracy 2 C5H5(550)+C4H7(50)=C5H4(693)+CC1CC1(93) 2.306e-03 4.340 1.050

1830.

⇔

H_Abstraction

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+1.4	+4.0	+5.2	+5.9

H298 (kcal/mol) = -7.90
S298 (cal/mol*K) = 1.91
G298 (kcal/mol) = -8.47

! Template reaction: H_Abstraction ! Flux pairs: CC1CC1(93), C4H7(50); C5H4(694), C5H5(550); ! Estimated using an average for rate rule [C/H3/Cs\TwoNonDe;Y_rad] ! Multiplied by reaction path degeneracy 3 C5H4(694)+CC1CC1(93)=C5H5(550)+C4H7(50) 2.882e+00 3.691 6.965

1831.

⇔

H_Abstraction

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+6.3	+6.3	+6.3	+6.3

Arrhenius(A=(1.806e+12,'cm^3/(mol*s)','*|/',3), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Estimated using template [C/H3/Cs;Ct_rad] for rate rule [C/H3/Cs\TwoNonDe;Ct_rad/Ct] Multiplied by reaction path degeneracy 3""")

H298 (kcal/mol) = -31.60
S298 (cal/mol*K) = 1.61
G298 (kcal/mol) = -32.08

! Template reaction: H_Abstraction ! Flux pairs: CC1CC1(93), C4H7(50); C5H4(695), C5H5(550); ! Estimated using template [C/H3/Cs;Ct_rad] for rate rule [C/H3/Cs\TwoNonDe;Ct_rad/Ct] ! Multiplied by reaction path degeneracy 3 C5H4(695)+CC1CC1(93)=C5H5(550)+C4H7(50) 1.806e+12 0.000 0.000

1832.

⇔

R_Addition_MultipleBond

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+1.1	+3.6	+4.6	+5.2

Arrhenius(A=(14000,'cm^3/(mol*s)'), n=2.41, Ea=(34.4343,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [Ct-Cs_Ct-H;CsJ-CsHH]""")

H298 (kcal/mol) = -23.14
S298 (cal/mol*K) = -36.00
G298 (kcal/mol) = -12.41

! Template reaction: R_Addition_MultipleBond ! Flux pairs: C4H7(50), C9H12(726); C5H5(550), C9H12(726); ! Exact match found for rate rule [Ct-Cs_Ct-H;CsJ-CsHH] C5H5(550)+C4H7(50)=C9H12(726) 1.400e+04 2.410 8.230

1833.

⇔

R_Addition_MultipleBond

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+1.9	+4.0	+4.9	+5.5

Arrhenius(A=(18100,'cm^3/(mol*s)'), n=2.41, Ea=(27.7399,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [Ct-H_Ct-Cs;CsJ-CsHH]""")

H298 (kcal/mol) = -24.76
S298 (cal/mol*K) = -34.55
G298 (kcal/mol) = -14.46

! Template reaction: R_Addition_MultipleBond ! Flux pairs: C4H7(50), C9H12(727); C5H5(550), C9H12(727); ! Exact match found for rate rule [Ct-H_Ct-Cs;CsJ-CsHH] C5H5(550)+C4H7(50)=C9H12(727) 1.810e+04 2.410 6.630

1834.

⇔

R_Recombination

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+7.6	+7.6	+7.6	+7.7

H298 (kcal/mol) = -100.32
S298 (cal/mol*K) = -43.17
G298 (kcal/mol) = -87.46

! Template reaction: R_Recombination ! Flux pairs: C4H7(50), C9H12(728); C5H5(550), C9H12(728); ! Estimated using average of templates [Cs_rad;Cd_pri_rad] + [C_rad/H2/Cs;Y_rad] for rate rule [C_rad/H2/Cs;Cd_pri_rad] C5H5(550)+C4H7(50)=C9H12(728) 2.063e+13 0.097 -0.140

1835.

⇔

Disproportionation

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+6.4	+6.8	+7.0	+7.2

H298 (kcal/mol) = -77.76
S298 (cal/mol*K) = -8.20
G298 (kcal/mol) = -75.32

! Template reaction: Disproportionation ! Flux pairs: C4H5(36), C5H5(550); C5H6(696), C4H6(30); ! Estimated using template [Y_rad;CH_d_Rrad] for rate rule [Cd_pri_rad;Cd_Cdrad] ! Multiplied by reaction path degeneracy 2 C5H6(696)+C4H5(36)=C5H5(550)+C4H6(30) 6.447e+06 1.902 -1.131

1836.

⇔

Disproportionation

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+6.4	+6.8	+7.0	+7.2

H298 (kcal/mol) = -75.56
S298 (cal/mol*K) = -10.00
G298 (kcal/mol) = -72.58

! Template reaction: Disproportionation ! Flux pairs: C4H5(36), C5H5(550); C5H6(477), C4H6(30); ! Estimated using template [Y_rad;CH_d_Rrad] for rate rule [Cd_pri_rad;Cd_Cdrad] ! Multiplied by reaction path degeneracy 2 C4H5(36)+C5H6(477)=C5H5(550)+C4H6(30) 6.447e+06 1.902 -1.131

1837.

⇔

Disproportionation

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+6.4	+6.5	+6.5	+6.5

Arrhenius(A=(3.88e+12,'cm^3/(mol*s)'), n=0, Ea=(1.50624,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Estimated using template [C_rad/H/TwoDe;Cpri_Rrad] for rate rule [C_rad/H/TwoDe;C/H2/De_Csrad] Multiplied by reaction path degeneracy 2""")

H298 (kcal/mol) = -46.76
S298 (cal/mol*K) = -8.98
G298 (kcal/mol) = -44.09

! Template reaction: Disproportionation ! Flux pairs: C5H4(693), C5H5(550); C4H7(28), C4H6(30); ! Estimated using template [C_rad/H/TwoDe;Cpri_Rrad] for rate rule [C_rad/H/TwoDe;C/H2/De_Csrad] ! Multiplied by reaction path degeneracy 2 C5H4(693)+C4H7(28)=C5H5(550)+C4H6(30) 3.880e+12 0.000 0.360

1838.

⇔

Disproportionation

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+5.2	+5.2	+5.2	+5.2

Arrhenius(A=(1.5e+11,'cm^3/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""Exact match found for rate rule [C_rad/H/TwoDe;Cmethyl_Csrad/H/Cd] Multiplied by reaction path degeneracy 3""")

H298 (kcal/mol) = -30.75
S298 (cal/mol*K) = -2.60
G298 (kcal/mol) = -29.98

! Template reaction: Disproportionation ! Flux pairs: C5H4(693), C5H5(550); C4H7(52), C4H6(30); ! Exact match found for rate rule [C_rad/H/TwoDe;Cmethyl_Csrad/H/Cd] ! Multiplied by reaction path degeneracy 3 C5H4(693)+C4H7(52)=C5H5(550)+C4H6(30) 1.500e+11 0.000 0.000

1839.

⇔

H_Abstraction

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+2.4	+4.5	+5.5	+6.2

Arrhenius(A=(0.01864,'cm^3/(mol*s)'), n=4.34, Ea=(15.4808,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Estimated using template [Cd/H/Cd;Cd_pri_rad] for rate rule [Cd/H/Cd;Cd_Cd\H\Cs|H2|Cs_pri_rad] Multiplied by reaction path degeneracy 2""")

H298 (kcal/mol) = -11.40
S298 (cal/mol*K) = 0.70
G298 (kcal/mol) = -11.61

! Template reaction: H_Abstraction ! Flux pairs: C4H6(30), C4H5(106); C5H5(550), C5H6(547); ! Estimated using template [Cd/H/Cd;Cd_pri_rad] for rate rule [Cd/H/Cd;Cd_Cd\H\Cs|H2|Cs_pri_rad] ! Multiplied by reaction path degeneracy 2 C5H5(550)+C4H6(30)=C5H6(547)+C4H5(106) 1.864e-02 4.340 3.700

1840.

⇔

H_Abstraction

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+1.6	+4.3	+5.5	+6.2

Arrhenius(A=(0.037,'cm^3/(mol*s)'), n=4.34, Ea=(25.5224,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Estimated using template [Cd_pri;Cd_pri_rad] for rate rule [Cd/H2/NonDeC;Cd_Cd\H\Cs|H2|Cs_pri_rad] Multiplied by reaction path degeneracy 4""")

H298 (kcal/mol) = -0.00
S298 (cal/mol*K) = 1.38
G298 (kcal/mol) = -0.41

! Template reaction: H_Abstraction ! Flux pairs: C4H6(30), C4H5(36); C5H5(550), C5H6(547); ! Estimated using template [Cd_pri;Cd_pri_rad] for rate rule [Cd/H2/NonDeC;Cd_Cd\H\Cs|H2|Cs_pri_rad] ! Multiplied by reaction path degeneracy 4 C5H5(550)+C4H6(30)=C5H6(547)+C4H5(36) 3.700e-02 4.340 6.100

1841.

⇔

R_Addition_MultipleBond

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+3.4	+4.8	+5.4	+5.9

H298 (kcal/mol) = -30.30
S298 (cal/mol*K) = -33.14
G298 (kcal/mol) = -20.42

! Template reaction: R_Addition_MultipleBond ! Flux pairs: C4H6(30), C9H11(729); C5H5(550), C9H11(729); ! Exact match found for rate rule [Cds-CdH_Cds-HH;CdsJ-H] ! Multiplied by reaction path degeneracy 2 C5H5(550)+C4H6(30)=C9H11(729) 1.810e+04 2.410 3.230

1842.

⇔

R_Addition_MultipleBond

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+4.4	+5.6	+6.3	+6.7

H298 (kcal/mol) = -44.06
S298 (cal/mol*K) = -35.02
G298 (kcal/mol) = -33.62

! Template reaction: R_Addition_MultipleBond ! Flux pairs: C4H6(30), C9H11(730); C5H5(550), C9H11(730); ! Exact match found for rate rule [Cds-HH_Cds-CdH;CdsJ-H] ! Multiplied by reaction path degeneracy 2 C5H5(550)+C4H6(30)=C9H11(730) 4.900e+02 3.080 1.400

1843.

⇔

1,4_Linear_birad_scission

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+13.0	+13.0	+13.0	+13.0

Arrhenius(A=(1e+13,'s^-1'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [RJJ] Multiplied by reaction path degeneracy 2""")

H298 (kcal/mol) = -31.50
S298 (cal/mol*K) = 26.40
G298 (kcal/mol) = -39.37

! Template reaction: 1,4_Linear_birad_scission ! Flux pairs: C9H11(731), C4H6(30); C9H11(731), C5H5(550); ! Exact match found for rate rule [RJJ] ! Multiplied by reaction path degeneracy 2 C9H11(731)=C5H5(550)+C4H6(30) 1.000e+13 0.000 0.000

1844.

⇔

1,4_Linear_birad_scission

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+13.0	+13.0	+13.0	+13.0

Arrhenius(A=(1e+13,'s^-1'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [RJJ] Multiplied by reaction path degeneracy 2""")

H298 (kcal/mol) = -33.12
S298 (cal/mol*K) = 27.85
G298 (kcal/mol) = -41.42

! Template reaction: 1,4_Linear_birad_scission ! Flux pairs: C9H11(732), C4H6(30); C9H11(732), C5H5(550); ! Exact match found for rate rule [RJJ] ! Multiplied by reaction path degeneracy 2 C9H11(732)=C5H5(550)+C4H6(30) 1.000e+13 0.000 0.000

1845.

⇔

1,4_Linear_birad_scission

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+13.0	+13.0	+13.0	+13.0

Arrhenius(A=(1e+13,'s^-1'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [RJJ] Multiplied by reaction path degeneracy 2""")

H298 (kcal/mol) = -45.26
S298 (cal/mol*K) = 24.52
G298 (kcal/mol) = -52.57

! Template reaction: 1,4_Linear_birad_scission ! Flux pairs: C9H11(733), C4H6(30); C9H11(733), C5H5(550); ! Exact match found for rate rule [RJJ] ! Multiplied by reaction path degeneracy 2 C9H11(733)=C5H5(550)+C4H6(30) 1.000e+13 0.000 0.000

1846.

⇔

1,4_Linear_birad_scission

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+13.0	+13.0	+13.0	+13.0

Arrhenius(A=(1e+13,'s^-1'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [RJJ] Multiplied by reaction path degeneracy 2""")

H298 (kcal/mol) = -46.88
S298 (cal/mol*K) = 25.97
G298 (kcal/mol) = -54.62

! Template reaction: 1,4_Linear_birad_scission ! Flux pairs: C9H11(734), C4H6(30); C9H11(734), C5H5(550); ! Exact match found for rate rule [RJJ] ! Multiplied by reaction path degeneracy 2 C9H11(734)=C5H5(550)+C4H6(30) 1.000e+13 0.000 0.000

1847.

⇔

Diels_alder_addition

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	-10.6	-3.5	-0.9	+0.5

H298 (kcal/mol) = -53.31
S298 (cal/mol*K) = -39.77
G298 (kcal/mol) = -41.46

! Template reaction: Diels_alder_addition ! Flux pairs: C4H6(30), C9H11(735); C5H5(550), C9H11(735); ! Estimated using an average for rate rule [diene_unsub_unsub_out;diene_in_2H;yne] ! Multiplied by reaction path degeneracy 4 C5H5(550)+C4H6(30)=C9H11(735) 4.880e-01 2.980 28.100

1848.

⇔

Disproportionation

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+6.1	+6.0	+6.0	+5.9

H298 (kcal/mol) = -49.78
S298 (cal/mol*K) = -3.60
G298 (kcal/mol) = -48.71

! Template reaction: Disproportionation ! Flux pairs: C4H7(52), C4H8(27); C5H5(550), C5H4(689); ! Estimated using template [C_rad/H/OneDeC;XH_Rrad] for rate rule [C_rad/H/OneDeC;Cd_Cdrad] C5H5(550)+C4H7(52)=C5H4(689)+C4H8(27) 7.630e+11 0.000 -0.550

1849.

⇔

Disproportionation

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+6.8	+6.6	+6.4	+6.3

H298 (kcal/mol) = -65.89
S298 (cal/mol*K) = -5.43
G298 (kcal/mol) = -64.28

! Template reaction: Disproportionation ! Flux pairs: C4H7(52), C4H6(30); C5H5(550), C5H6(547); ! Estimated using template [Cd_pri_rad;Cmethyl_Csrad] for rate rule [Cd_pri_rad;Cmethyl_Csrad/H/Cd] ! Multiplied by reaction path degeneracy 3 C5H5(550)+C4H7(52)=C5H6(547)+C4H6(30) 4.560e+14 -0.700 0.000

1850.

⇔

Disproportionation

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+3.8	+5.1	+5.5	+5.7

Arrhenius(A=(2.41e+12,'cm^3/(mol*s)','*|/',3), n=0, Ea=(25.104,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""Exact match found for rate rule [Cd_pri_rad;Cdpri_Csrad]""")

H298 (kcal/mol) = -53.12
S298 (cal/mol*K) = -2.22
G298 (kcal/mol) = -52.46

! Template reaction: Disproportionation ! Flux pairs: C4H7(52), C4H6(140); C5H5(550), C5H6(547); ! Exact match found for rate rule [Cd_pri_rad;Cdpri_Csrad] C5H5(550)+C4H7(52)=C5H6(547)+C4H6(140) 2.410e+12 0.000 6.000

1851.

⇔

Disproportionation

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+5.5	+5.8	+6.0	+6.1

H298 (kcal/mol) = -54.76
S298 (cal/mol*K) = -2.30
G298 (kcal/mol) = -54.08

! Template reaction: Disproportionation ! Flux pairs: C4H6(54), C5H5(550); C5H6(696), C4H7(52); ! Estimated using average of templates [Y_rad_birad_trirad_quadrad;Cd_Cdrad] + [Y_rad;CH_d_Rrad] for rate rule [Y_rad;Cd_Cdrad] ! Multiplied by reaction path degeneracy 2 C5H6(696)+C4H6(54)=C5H5(550)+C4H7(52) 1.295e+11 0.321 1.090

1852.

⇔

Disproportionation

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+5.5	+5.8	+6.0	+6.1

H298 (kcal/mol) = -52.56
S298 (cal/mol*K) = -4.10
G298 (kcal/mol) = -51.34

! Template reaction: Disproportionation ! Flux pairs: C4H6(54), C5H5(550); C5H6(477), C4H7(52); ! Estimated using average of templates [Y_rad_birad_trirad_quadrad;Cd_Cdrad] + [Y_rad;CH_d_Rrad] for rate rule [Y_rad;Cd_Cdrad] ! Multiplied by reaction path degeneracy 2 C5H6(477)+C4H6(54)=C5H5(550)+C4H7(52) 1.295e+11 0.321 1.090

1853.

⇔

Disproportionation

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+6.4	+6.8	+7.0	+7.2

H298 (kcal/mol) = -71.16
S298 (cal/mol*K) = -9.37
G298 (kcal/mol) = -68.37

! Template reaction: Disproportionation ! Flux pairs: C4H6(105), C5H5(550); C5H6(696), C4H7(52); ! Estimated using template [Y_rad;CH_d_Rrad] for rate rule [Cd_pri_rad;Cd_Cdrad] ! Multiplied by reaction path degeneracy 2 C5H6(696)+C4H6(105)=C5H5(550)+C4H7(52) 6.447e+06 1.902 -1.131

1854.

⇔

Disproportionation

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+6.4	+6.8	+7.0	+7.2

H298 (kcal/mol) = -68.96
S298 (cal/mol*K) = -11.17
G298 (kcal/mol) = -65.64

! Template reaction: Disproportionation ! Flux pairs: C4H6(105), C5H5(550); C5H6(477), C4H7(52); ! Estimated using template [Y_rad;CH_d_Rrad] for rate rule [Cd_pri_rad;Cd_Cdrad] ! Multiplied by reaction path degeneracy 2 C5H6(477)+C4H6(105)=C5H5(550)+C4H7(52) 6.447e+06 1.902 -1.131

1855.

⇔

Disproportionation

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+6.0	+6.1	+6.1	+6.1

Arrhenius(A=(1.24579e+06,'m^3/(mol*s)'), n=0, Ea=(0.75312,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [C_rad/H/TwoDe;XH_s_Rrad] Multiplied by reaction path degeneracy 4""")

H298 (kcal/mol) = -56.16
S298 (cal/mol*K) = -11.76
G298 (kcal/mol) = -52.66

! Template reaction: Disproportionation ! Flux pairs: C5H4(693), C5H5(550); C4H8(57), C4H7(52); ! Estimated using an average for rate rule [C_rad/H/TwoDe;XH_s_Rrad] ! Multiplied by reaction path degeneracy 4 C5H4(693)+C4H8(57)=C5H5(550)+C4H7(52) 1.246e+12 0.000 0.180

1856.

⇔

Disproportionation

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+5.5	+5.5	+5.5	+5.5

Arrhenius(A=(3e+11,'cm^3/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""Estimated using an average for rate rule [C_rad/H/TwoDe;Cmethyl_Csrad] Multiplied by reaction path degeneracy 6""")

H298 (kcal/mol) = -53.51
S298 (cal/mol*K) = -12.10
G298 (kcal/mol) = -49.91

! Template reaction: Disproportionation ! Flux pairs: C5H4(693), C5H5(550); C4H8(144), C4H7(52); ! Estimated using an average for rate rule [C_rad/H/TwoDe;Cmethyl_Csrad] ! Multiplied by reaction path degeneracy 6 C5H4(693)+C4H8(144)=C5H5(550)+C4H7(52) 3.000e+11 0.000 0.000

1857.

⇔

H_Abstraction

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+1.3	+4.0	+5.2	+5.9

Arrhenius(A=(0.0185,'cm^3/(mol*s)'), n=4.34, Ea=(25.5224,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Estimated using template [Cd_pri;Cd_pri_rad] for rate rule [Cd/H2/NonDeC;Cd_Cd\H\Cs|H2|Cs_pri_rad] Multiplied by reaction path degeneracy 2""")

H298 (kcal/mol) = -6.60
S298 (cal/mol*K) = 2.55
G298 (kcal/mol) = -7.36

! Template reaction: H_Abstraction ! Flux pairs: C4H7(52), C4H6(105); C5H5(550), C5H6(547); ! Estimated using template [Cd_pri;Cd_pri_rad] for rate rule [Cd/H2/NonDeC;Cd_Cd\H\Cs|H2|Cs_pri_rad] ! Multiplied by reaction path degeneracy 2 C5H5(550)+C4H7(52)=C5H6(547)+C4H6(105) 1.850e-02 4.340 6.100

1858.

⇔

H_Abstraction

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+0.2	+2.9	+4.1	+4.9

Arrhenius(A=(1.85509e-09,'m^3/(mol*s)'), n=4.34, Ea=(26.5684,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [C/H2/TwoDe;C_rad/H/CdCs] Multiplied by reaction path degeneracy 2""")

H298 (kcal/mol) = -9.03
S298 (cal/mol*K) = 1.53
G298 (kcal/mol) = -9.49

! Template reaction: H_Abstraction ! Flux pairs: C4H7(52), C4H8(27); C5H5(550), C5H4(693); ! Estimated using an average for rate rule [C/H2/TwoDe;C_rad/H/CdCs] ! Multiplied by reaction path degeneracy 2 C5H5(550)+C4H7(52)=C5H4(693)+C4H8(27) 1.855e-03 4.340 6.350

1859.

⇔

H_Abstraction

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	-0.0	+2.9	+4.2	+5.1

H298 (kcal/mol) = -23.91
S298 (cal/mol*K) = -4.78
G298 (kcal/mol) = -22.49

! Template reaction: H_Abstraction ! Flux pairs: C4H8(27), C4H7(52); C5H4(694), C5H5(550); ! Estimated using an average for rate rule [C/H2/Cd\H_Cd\H2/Cs\H3;Y_rad] ! Multiplied by reaction path degeneracy 2 C5H4(694)+C4H8(27)=C5H5(550)+C4H7(52) 5.080e-04 4.590 7.160

1860.

⇔

H_Abstraction

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	-0.0	+2.9	+4.2	+5.1

Arrhenius(A=(0.000508,'cm^3/(mol*s)'), n=4.59, Ea=(29.9574,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Estimated using template [C/H2/Cd\H_Cd\H2/Cs\H3;Y_rad] for rate rule [C/H2/Cd\H_Cd\H2/Cs\H3;Ct_rad/Ct] Multiplied by reaction path degeneracy 2""")

H298 (kcal/mol) = -47.61
S298 (cal/mol*K) = -5.08
G298 (kcal/mol) = -46.10

! Template reaction: H_Abstraction ! Flux pairs: C4H8(27), C4H7(52); C5H4(695), C5H5(550); ! Estimated using template [C/H2/Cd\H_Cd\H2/Cs\H3;Y_rad] for rate rule [C/H2/Cd\H_Cd\H2/Cs\H3;Ct_rad/Ct] ! Multiplied by reaction path degeneracy 2 C5H4(695)+C4H8(27)=C5H5(550)+C4H7(52) 5.080e-04 4.590 7.160

1861.

⇔

R_Addition_MultipleBond

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+3.6	+4.8	+5.4	+5.7

Arrhenius(A=(0.00972165,'m^3/(mol*s)'), n=2.4093, Ea=(8.17985,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [Cds_Cds;CdsJ-H]""")

H298 (kcal/mol) = -21.11
S298 (cal/mol*K) = -29.33
G298 (kcal/mol) = -12.37

! Template reaction: R_Addition_MultipleBond ! Flux pairs: C4H7(52), C9H12(736); C5H5(550), C9H12(736); ! Estimated using an average for rate rule [Cds_Cds;CdsJ-H] C5H5(550)+C4H7(52)=C9H12(736) 9.722e+03 2.409 1.955

1862.

⇔

R_Addition_MultipleBond

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+3.3	+4.7	+5.3	+5.7

Arrhenius(A=(0.013076,'m^3/(mol*s)'), n=2.40977, Ea=(12.7334,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [Cd_R;CdsJ-H]""")

H298 (kcal/mol) = -21.77
S298 (cal/mol*K) = -24.77
G298 (kcal/mol) = -14.39

! Template reaction: R_Addition_MultipleBond ! Flux pairs: C4H7(52), C9H12(737); C5H5(550), C9H12(737); ! Estimated using an average for rate rule [Cd_R;CdsJ-H] C5H5(550)+C4H7(52)=C9H12(737) 1.308e+04 2.410 3.043

1863.

⇔

R_Addition_MultipleBond

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	-1.6	+2.4	+3.9	+4.7

Arrhenius(A=(25400,'cm^3/(mol*s)'), n=2.41, Ea=(62.1324,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [Ct-Cs_Ct-H;CsJ-CdCsH]""")

H298 (kcal/mol) = -8.91
S298 (cal/mol*K) = -33.72
G298 (kcal/mol) = 1.14

! Template reaction: R_Addition_MultipleBond ! Flux pairs: C4H7(52), C9H12(738); C5H5(550), C9H12(738); ! Exact match found for rate rule [Ct-Cs_Ct-H;CsJ-CdCsH] C5H5(550)+C4H7(52)=C9H12(738) 2.540e+04 2.410 14.850

1864.

⇔

R_Addition_MultipleBond

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	-0.8	+2.8	+4.2	+5.0

Arrhenius(A=(32700,'cm^3/(mol*s)'), n=2.41, Ea=(55.438,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [Ct-H_Ct-Cs;CsJ-CdCsH]""")

H298 (kcal/mol) = -10.53
S298 (cal/mol*K) = -32.27
G298 (kcal/mol) = -0.91

! Template reaction: R_Addition_MultipleBond ! Flux pairs: C4H7(52), C9H12(739); C5H5(550), C9H12(739); ! Exact match found for rate rule [Ct-H_Ct-Cs;CsJ-CdCsH] C5H5(550)+C4H7(52)=C9H12(739) 3.270e+04 2.410 13.250

1865.

⇔

1,4_Linear_birad_scission

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+13.0	+13.0	+13.0	+13.0

Arrhenius(A=(1e+13,'s^-1'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [RJJ] Multiplied by reaction path degeneracy 2""")

H298 (kcal/mol) = -53.79
S298 (cal/mol*K) = 16.15
G298 (kcal/mol) = -58.61

! Template reaction: 1,4_Linear_birad_scission ! Flux pairs: C9H12(740), C4H7(52); C9H12(740), C5H5(550); ! Exact match found for rate rule [RJJ] ! Multiplied by reaction path degeneracy 2 C9H12(740)=C5H5(550)+C4H7(52) 1.000e+13 0.000 0.000

1866.

⇔

1,4_Linear_birad_scission

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+13.0	+13.0	+13.0	+13.0

Arrhenius(A=(1e+13,'s^-1'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [RJJ] Multiplied by reaction path degeneracy 2""")

H298 (kcal/mol) = -55.41
S298 (cal/mol*K) = 17.60
G298 (kcal/mol) = -60.66

! Template reaction: 1,4_Linear_birad_scission ! Flux pairs: C9H12(741), C4H7(52); C9H12(741), C5H5(550); ! Exact match found for rate rule [RJJ] ! Multiplied by reaction path degeneracy 2 C9H12(741)=C5H5(550)+C4H7(52) 1.000e+13 0.000 0.000

1867.

⇔

1,4_Linear_birad_scission

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+13.3	+13.3	+13.3	+13.3

Arrhenius(A=(2e+13,'s^-1'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [RJJ] Multiplied by reaction path degeneracy 4""")

H298 (kcal/mol) = -54.45
S298 (cal/mol*K) = 20.71
G298 (kcal/mol) = -60.63

! Template reaction: 1,4_Linear_birad_scission ! Flux pairs: C9H12(742), C4H7(52); C9H12(742), C5H5(550); ! Exact match found for rate rule [RJJ] ! Multiplied by reaction path degeneracy 4 C9H12(742)=C5H5(550)+C4H7(52) 2.000e+13 0.000 0.000

1868.

⇔

1,4_Linear_birad_scission

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+13.3	+13.3	+13.3	+13.3

Arrhenius(A=(2e+13,'s^-1'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [RJJ] Multiplied by reaction path degeneracy 4""")

H298 (kcal/mol) = -57.07
S298 (cal/mol*K) = 22.16
G298 (kcal/mol) = -63.68

! Template reaction: 1,4_Linear_birad_scission ! Flux pairs: C9H12(743), C4H7(52); C9H12(743), C5H5(550); ! Exact match found for rate rule [RJJ] ! Multiplied by reaction path degeneracy 4 C9H12(743)=C5H5(550)+C4H7(52) 2.000e+13 0.000 0.000

1869.

⇔

R_Recombination

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+7.9	+8.0	+8.0	+8.0

H298 (kcal/mol) = -86.09
S298 (cal/mol*K) = -40.89
G298 (kcal/mol) = -73.91

! Template reaction: R_Recombination ! Flux pairs: C4H7(52), C9H12(744); C5H5(550), C9H12(744); ! Estimated using template [C_rad/H/OneDeC;Y_rad] for rate rule [C_rad/H/CdCs;Cd_pri_rad] C5H5(550)+C4H7(52)=C9H12(744) 2.920e+13 0.180 0.124

1870.

⇔

Disproportionation

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+5.6	+5.9	+6.2	+6.4

Arrhenius(A=(1.13842,'m^3/(mol*s)'), n=1.87, Ea=(-4.64424,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [Cs_rad;CH_d_Rrad] for rate rule [C_rad/H2/Cd;Cd_Cdrad]""")

H298 (kcal/mol) = -52.89
S298 (cal/mol*K) = -6.19
G298 (kcal/mol) = -51.05

! Template reaction: Disproportionation ! Flux pairs: C4H7(52), C4H8(43); C5H5(550), C5H4(689); ! Estimated using template [Cs_rad;CH_d_Rrad] for rate rule [C_rad/H2/Cd;Cd_Cdrad] C5H5(550)+C4H7(52)=C5H4(689)+C4H8(43) 1.138e+06 1.870 -1.110

1871.

⇔

Disproportionation

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+5.0	+5.4	+5.6	+5.8

Arrhenius(A=(319.424,'m^3/(mol*s)'), n=1, Ea=(1.94556,'kJ/mol'), T0=(1,'K'), comment="""Estimated using average of templates [C_sec_rad;C/H2/Nd_Csrad] + [C_rad/H/TwoDe;C/H2/Nd_Rrad] for rate rule [C_rad/H/TwoDe;C/H2/Nd_Csrad] Multiplied by reaction path degeneracy 2""")

H298 (kcal/mol) = -56.16
S298 (cal/mol*K) = -11.76
G298 (kcal/mol) = -52.66

! Template reaction: Disproportionation ! Flux pairs: C5H4(693), C5H5(550); C4H8(145), C4H7(52); ! Estimated using average of templates [C_sec_rad;C/H2/Nd_Csrad] + [C_rad/H/TwoDe;C/H2/Nd_Rrad] for rate rule [C_rad/H/TwoDe;C/H2/Nd_Csrad] ! Multiplied by reaction path degeneracy 2 C5H4(693)+C4H8(145)=C5H5(550)+C4H7(52) 3.194e+08 1.000 0.465

1872.

⇔

H_Abstraction

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	-0.9	+2.3	+3.6	+4.4

H298 (kcal/mol) = -2.20
S298 (cal/mol*K) = 0.42
G298 (kcal/mol) = -2.33

! Template reaction: H_Abstraction ! Flux pairs: C4H7(52), C4H6(143); C5H5(550), C5H6(547); ! Estimated using template [Cd/H/NonDeC;Cd_pri_rad] for rate rule [Cd/H/NonDeC;Cd_Cd\H\Cs|H2|Cs_pri_rad] C5H5(550)+C4H7(52)=C5H6(547)+C4H6(143) 8.420e-01 3.500 9.670

1873.

⇔

H_Abstraction

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+0.3	+3.1	+4.4	+5.2

Arrhenius(A=(3.64395e-09,'m^3/(mol*s)'), n=4.34, Ea=(28.242,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [C/H2/TwoDe;C_rad/H2/Cd] for rate rule [C/H2/TwoDe;C_rad/H2/Cd\H_Cd\H2] Multiplied by reaction path degeneracy 2""")

H298 (kcal/mol) = -12.14
S298 (cal/mol*K) = -1.06
G298 (kcal/mol) = -11.82

! Template reaction: H_Abstraction ! Flux pairs: C4H7(52), C4H8(43); C5H5(550), C5H4(693); ! Estimated using template [C/H2/TwoDe;C_rad/H2/Cd] for rate rule [C/H2/TwoDe;C_rad/H2/Cd\H_Cd\H2] ! Multiplied by reaction path degeneracy 2 C5H5(550)+C4H7(52)=C5H4(693)+C4H8(43) 3.644e-03 4.340 6.750

1874.

⇔

H_Abstraction

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+2.9	+5.2	+6.3	+7.0

H298 (kcal/mol) = -20.80
S298 (cal/mol*K) = -2.19
G298 (kcal/mol) = -20.15

! Template reaction: H_Abstraction ! Flux pairs: C4H8(43), C4H7(52); C5H4(694), C5H5(550); ! Estimated using an average for rate rule [C/H3/Cd\H_Cd\H\Cs;Y_rad] ! Multiplied by reaction path degeneracy 6 C5H4(694)+C4H8(43)=C5H5(550)+C4H7(52) 5.838e+00 3.867 5.322

1875.

⇔

H_Abstraction

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+2.9	+5.2	+6.3	+7.0

H298 (kcal/mol) = -44.50
S298 (cal/mol*K) = -2.49
G298 (kcal/mol) = -43.76

! Template reaction: H_Abstraction ! Flux pairs: C4H8(43), C4H7(52); C5H4(695), C5H5(550); ! Estimated using template [C/H3/Cd\H_Cd\H\Cs;Y_rad] for rate rule [C/H3/Cd\H_Cd\H\Cs;Ct_rad/Ct] ! Multiplied by reaction path degeneracy 6 C5H4(695)+C4H8(43)=C5H5(550)+C4H7(52) 5.838e+00 3.867 5.322

1876.

⇔

R_Addition_MultipleBond

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+3.3	+4.7	+5.3	+5.7

Arrhenius(A=(0.013076,'m^3/(mol*s)'), n=2.40977, Ea=(12.7334,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [Cd_R;CdsJ-H]""")

H298 (kcal/mol) = -21.11
S298 (cal/mol*K) = -29.63
G298 (kcal/mol) = -12.28

! Template reaction: R_Addition_MultipleBond ! Flux pairs: C4H7(52), C9H12(745); C5H5(550), C9H12(745); ! Estimated using an average for rate rule [Cd_R;CdsJ-H] C5H5(550)+C4H7(52)=C9H12(745) 1.308e+04 2.410 3.043

1877.

⇔

R_Addition_MultipleBond

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	-0.9	+3.1	+4.6	+5.5

Arrhenius(A=(146000,'cm^3/(mol*s)'), n=2.41, Ea=(63.1366,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [Ct-Cs_Ct-H;CsJ-CdHH]""")

H298 (kcal/mol) = -9.77
S298 (cal/mol*K) = -30.13
G298 (kcal/mol) = -0.79

! Template reaction: R_Addition_MultipleBond ! Flux pairs: C4H7(52), C9H12(746); C5H5(550), C9H12(746); ! Exact match found for rate rule [Ct-Cs_Ct-H;CsJ-CdHH] C5H5(550)+C4H7(52)=C9H12(746) 1.460e+05 2.410 15.090

1878.

⇔

R_Addition_MultipleBond

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	-0.1	+3.2	+4.5	+5.2

Arrhenius(A=(267000,'cm^3/(mol*s)'), n=2.15, Ea=(51.4632,'kJ/mol'), T0=(1,'K'), comment="""Ct-H_Ct-Cs;CsJ-CdHH from training reaction 34 Exact match found for rate rule [Ct-H_Ct-Cs;CsJ-CdHH]""")

H298 (kcal/mol) = -11.39
S298 (cal/mol*K) = -28.68
G298 (kcal/mol) = -2.84

! Template reaction: R_Addition_MultipleBond ! Flux pairs: C4H7(52), C9H12(747); C5H5(550), C9H12(747); ! Ct-H_Ct-Cs;CsJ-CdHH from training reaction 34 ! Exact match found for rate rule [Ct-H_Ct-Cs;CsJ-CdHH] C5H5(550)+C4H7(52)=C9H12(747) 2.670e+05 2.150 12.300

1879.

⇔

1,4_Linear_birad_scission

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+13.0	+13.0	+13.0	+13.0

Arrhenius(A=(1e+13,'s^-1'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [RJJ] Multiplied by reaction path degeneracy 2""")

H298 (kcal/mol) = -54.45
S298 (cal/mol*K) = 21.01
G298 (kcal/mol) = -60.71

! Template reaction: 1,4_Linear_birad_scission ! Flux pairs: C9H12(748), C4H7(52); C9H12(748), C5H5(550); ! Exact match found for rate rule [RJJ] ! Multiplied by reaction path degeneracy 2 C9H12(748)=C5H5(550)+C4H7(52) 1.000e+13 0.000 0.000

1880.

⇔

1,4_Linear_birad_scission

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+13.0	+13.0	+13.0	+13.0

Arrhenius(A=(1e+13,'s^-1'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [RJJ] Multiplied by reaction path degeneracy 2""")

H298 (kcal/mol) = -57.07
S298 (cal/mol*K) = 22.46
G298 (kcal/mol) = -63.77

! Template reaction: 1,4_Linear_birad_scission ! Flux pairs: C9H12(749), C4H7(52); C9H12(749), C5H5(550); ! Exact match found for rate rule [RJJ] ! Multiplied by reaction path degeneracy 2 C9H12(749)=C5H5(550)+C4H7(52) 1.000e+13 0.000 0.000

1881.

⇔

R_Recombination

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+7.7	+7.7	+7.7	+7.7

Arrhenius(A=(5.86966e+07,'m^3/(mol*s)'), n=-0.0328125, Ea=(-0.040271,'kJ/mol'), T0=(1,'K'), comment="""Estimated using average of templates [Cs_rad;Cd_pri_rad] + [C_rad/H2/Cd;Y_rad] for rate rule [C_rad/H2/Cd;Cd_pri_rad]""")

H298 (kcal/mol) = -86.95
S298 (cal/mol*K) = -37.30
G298 (kcal/mol) = -75.84

! Template reaction: R_Recombination ! Flux pairs: C4H7(52), C9H12(750); C5H5(550), C9H12(750); ! Estimated using average of templates [Cs_rad;Cd_pri_rad] + [C_rad/H2/Cd;Y_rad] for rate rule [C_rad/H2/Cd;Cd_pri_rad] C5H5(550)+C4H7(52)=C9H12(750) 5.870e+13 -0.033 -0.010

1882.

⇔

Disproportionation

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+5.9	+6.2	+6.5	+6.7

Arrhenius(A=(2.27684,'m^3/(mol*s)'), n=1.87, Ea=(-4.64424,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [Cs_rad;CH_d_Rrad] for rate rule [C_rad/H2/Cd;Cd_Cdrad] Multiplied by reaction path degeneracy 2""")

H298 (kcal/mol) = -54.76
S298 (cal/mol*K) = -3.68
G298 (kcal/mol) = -53.67

! Template reaction: Disproportionation ! Flux pairs: C3H5(40), C5H5(550); C5H6(696), C3H6(18); ! Estimated using template [Cs_rad;CH_d_Rrad] for rate rule [C_rad/H2/Cd;Cd_Cdrad] ! Multiplied by reaction path degeneracy 2 C5H6(696)+C3H5(40)=C5H5(550)+C3H6(18) 2.277e+06 1.870 -1.110

1883.

⇔

Disproportionation

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+5.9	+6.2	+6.5	+6.7

Arrhenius(A=(2.27684,'m^3/(mol*s)'), n=1.87, Ea=(-4.64424,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [Cs_rad;CH_d_Rrad] for rate rule [C_rad/H2/Cd;Cd_Cdrad] Multiplied by reaction path degeneracy 2""")

H298 (kcal/mol) = -52.56
S298 (cal/mol*K) = -5.48
G298 (kcal/mol) = -50.93

! Template reaction: Disproportionation ! Flux pairs: C3H5(40), C5H5(550); C5H6(477), C3H6(18); ! Estimated using template [Cs_rad;CH_d_Rrad] for rate rule [C_rad/H2/Cd;Cd_Cdrad] ! Multiplied by reaction path degeneracy 2 C3H5(40)+C5H6(477)=C5H5(550)+C3H6(18) 2.277e+06 1.870 -1.110

1884.

⇔

Disproportionation

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+6.4	+6.8	+7.0	+7.2

H298 (kcal/mol) = -77.76
S298 (cal/mol*K) = -6.82
G298 (kcal/mol) = -75.73

! Template reaction: Disproportionation ! Flux pairs: C3H5(32), C5H5(550); C5H6(696), C3H6(18); ! Estimated using template [Y_rad;CH_d_Rrad] for rate rule [Cd_pri_rad;Cd_Cdrad] ! Multiplied by reaction path degeneracy 2 C5H6(696)+C3H5(32)=C5H5(550)+C3H6(18) 6.447e+06 1.902 -1.131

1885.

⇔

Disproportionation

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+6.4	+6.8	+7.0	+7.2

H298 (kcal/mol) = -75.56
S298 (cal/mol*K) = -8.62
G298 (kcal/mol) = -73.00

! Template reaction: Disproportionation ! Flux pairs: C3H5(32), C5H5(550); C5H6(477), C3H6(18); ! Estimated using template [Y_rad;CH_d_Rrad] for rate rule [Cd_pri_rad;Cd_Cdrad] ! Multiplied by reaction path degeneracy 2 C3H5(32)+C5H6(477)=C5H5(550)+C3H6(18) 6.447e+06 1.902 -1.131

1886.

⇔

Disproportionation

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+5.0	+5.4	+5.6	+5.8

H298 (kcal/mol) = -42.97
S298 (cal/mol*K) = -4.04
G298 (kcal/mol) = -41.77

! Template reaction: Disproportionation ! Flux pairs: C5H4(693), C5H5(550); C3H7(14), C3H6(18); ! Estimated using average of templates [C_sec_rad;C/H2/Nd_Csrad] + [C_rad/H/TwoDe;C/H2/Nd_Rrad] for rate rule [C_rad/H/TwoDe;C/H2/Nd_Csrad] ! Multiplied by reaction path degeneracy 2 C5H4(693)+C3H7(14)=C5H5(550)+C3H6(18) 3.194e+08 1.000 0.465

1887.

⇔

Disproportionation

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+5.5	+5.5	+5.5	+5.5

H298 (kcal/mol) = -40.32
S298 (cal/mol*K) = -3.76
G298 (kcal/mol) = -39.20

! Template reaction: Disproportionation ! Flux pairs: C5H4(693), C5H5(550); C3H7(19), C3H6(18); ! Estimated using an average for rate rule [C_rad/H/TwoDe;Cmethyl_Csrad] ! Multiplied by reaction path degeneracy 6 C5H4(693)+C3H7(19)=C5H5(550)+C3H6(18) 3.000e+11 0.000 0.000

1888.

⇔

H_Abstraction

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+3.5	+4.8	+5.6	+6.1

Arrhenius(A=(0.00666,'cm^3/(mol*s)'), n=4.34, Ea=(0.4184,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Estimated using template [C/H3/Cd;Cd_pri_rad] for rate rule [C/H3/Cd\H_Cd\H2;Cd_Cd\H\Cs|H2|Cs_pri_rad] Multiplied by reaction path degeneracy 3""")

H298 (kcal/mol) = -23.00
S298 (cal/mol*K) = -3.14
G298 (kcal/mol) = -22.06

! Template reaction: H_Abstraction ! Flux pairs: C3H6(18), C3H5(40); C5H5(550), C5H6(547); ! Estimated using template [C/H3/Cd;Cd_pri_rad] for rate rule [C/H3/Cd\H_Cd\H2;Cd_Cd\H\Cs|H2|Cs_pri_rad] ! Multiplied by reaction path degeneracy 3 C5H5(550)+C3H6(18)=C5H6(547)+C3H5(40) 6.660e-03 4.340 0.100

1889.

⇔

H_Abstraction

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	-0.9	+2.3	+3.6	+4.4

H298 (kcal/mol) = -2.20
S298 (cal/mol*K) = 0.42
G298 (kcal/mol) = -2.33

! Template reaction: H_Abstraction ! Flux pairs: C3H6(18), C3H5(39); C5H5(550), C5H6(547); ! Estimated using template [Cd/H/NonDeC;Cd_pri_rad] for rate rule [Cd/H/NonDeC;Cd_Cd\H\Cs|H2|Cs_pri_rad] C5H5(550)+C3H6(18)=C5H6(547)+C3H5(39) 8.420e-01 3.500 9.670

1890.

⇔

H_Abstraction

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+1.3	+4.0	+5.2	+5.9

H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = -0.00

! Template reaction: H_Abstraction ! Flux pairs: C3H5(32), C3H6(18); C5H6(547), C5H5(550); ! Estimated using template [Cd_pri;Cd_pri_rad] for rate rule [Cd/H2/NonDeC;Cd_Cd\H\Cs_pri_rad] ! Multiplied by reaction path degeneracy 2 C5H6(547)+C3H5(32)=C5H5(550)+C3H6(18) 1.850e-02 4.340 6.100

1891.

⇔

R_Addition_MultipleBond

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+2.9	+4.4	+5.0	+5.4

Arrhenius(A=(6870,'cm^3/(mol*s)'), n=2.41, Ea=(13.7235,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [Cds-CsH_Cds-HH;CdsJ-H]""")

H298 (kcal/mol) = -34.30
S298 (cal/mol*K) = -36.36
G298 (kcal/mol) = -23.47

! Template reaction: R_Addition_MultipleBond ! Flux pairs: C3H6(18), C8H11(751); C5H5(550), C8H11(751); ! Exact match found for rate rule [Cds-CsH_Cds-HH;CdsJ-H] C5H5(550)+C3H6(18)=C8H11(751) 6.870e+03 2.410 3.280

1892.

⇔

R_Addition_MultipleBond

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+4.0	+5.1	+5.6	+6.0

H298 (kcal/mol) = -34.96
S298 (cal/mol*K) = -32.26
G298 (kcal/mol) = -25.35

! Template reaction: R_Addition_MultipleBond ! Flux pairs: C3H6(18), C8H11(752); C5H5(550), C8H11(752); ! Estimated using template [Cds-HH_Cds-CsH;CdsJ-H] for rate rule [Cds-HH_Cds-Cs\H3/H;CdsJ-H] C5H5(550)+C3H6(18)=C8H11(752) 1.440e+04 2.410 1.490

1893.

⇔

1,4_Linear_birad_scission

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+13.0	+13.0	+13.0	+13.0

Arrhenius(A=(1e+13,'s^-1'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [RJJ] Multiplied by reaction path degeneracy 2""")

H298 (kcal/mol) = -40.60
S298 (cal/mol*K) = 23.64
G298 (kcal/mol) = -47.65

! Template reaction: 1,4_Linear_birad_scission ! Flux pairs: C8H11(753), C3H6(18); C8H11(753), C5H5(550); ! Exact match found for rate rule [RJJ] ! Multiplied by reaction path degeneracy 2 C8H11(753)=C5H5(550)+C3H6(18) 1.000e+13 0.000 0.000

1894.

⇔

1,4_Linear_birad_scission

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+13.0	+13.0	+13.0	+13.0

Arrhenius(A=(1e+13,'s^-1'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [RJJ] Multiplied by reaction path degeneracy 2""")

H298 (kcal/mol) = -42.22
S298 (cal/mol*K) = 25.09
G298 (kcal/mol) = -49.70

! Template reaction: 1,4_Linear_birad_scission ! Flux pairs: C8H11(754), C3H6(18); C8H11(754), C5H5(550); ! Exact match found for rate rule [RJJ] ! Multiplied by reaction path degeneracy 2 C8H11(754)=C5H5(550)+C3H6(18) 1.000e+13 0.000 0.000

1895.

⇔

1,4_Linear_birad_scission

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+13.0	+13.0	+13.0	+13.0

Arrhenius(A=(1e+13,'s^-1'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [RJJ] Multiplied by reaction path degeneracy 2""")

H298 (kcal/mol) = -41.26
S298 (cal/mol*K) = 27.74
G298 (kcal/mol) = -49.53

! Template reaction: 1,4_Linear_birad_scission ! Flux pairs: C8H11(755), C3H6(18); C8H11(755), C5H5(550); ! Exact match found for rate rule [RJJ] ! Multiplied by reaction path degeneracy 2 C8H11(755)=C5H5(550)+C3H6(18) 1.000e+13 0.000 0.000

1896.

⇔

1,4_Linear_birad_scission

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+13.0	+13.0	+13.0	+13.0

Arrhenius(A=(1e+13,'s^-1'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [RJJ] Multiplied by reaction path degeneracy 2""")

H298 (kcal/mol) = -43.88
S298 (cal/mol*K) = 29.19
G298 (kcal/mol) = -52.58

! Template reaction: 1,4_Linear_birad_scission ! Flux pairs: C8H11(756), C3H6(18); C8H11(756), C5H5(550); ! Exact match found for rate rule [RJJ] ! Multiplied by reaction path degeneracy 2 C8H11(756)=C5H5(550)+C3H6(18) 1.000e+13 0.000 0.000

1897.

⇔

Disproportionation

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+5.6	+5.9	+6.2	+6.4

Arrhenius(A=(1.13842,'m^3/(mol*s)'), n=1.87, Ea=(-4.64424,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [Cs_rad;CH_d_Rrad] for rate rule [C_rad/H/NonDeC;Cd_Cdrad]""")

H298 (kcal/mol) = -63.14
S298 (cal/mol*K) = -11.08
G298 (kcal/mol) = -59.84

! Template reaction: Disproportionation ! Flux pairs: C3H7(19), CCC(10); C5H5(550), C5H4(689); ! Estimated using template [Cs_rad;CH_d_Rrad] for rate rule [C_rad/H/NonDeC;Cd_Cdrad] C5H5(550)+C3H7(19)=C5H4(689)+CCC(10) 1.138e+06 1.870 -1.110

1898.

⇔

Disproportionation

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+7.1	+6.9	+6.7	+6.6

H298 (kcal/mol) = -75.46
S298 (cal/mol*K) = -6.59
G298 (kcal/mol) = -73.50

! Template reaction: Disproportionation ! Flux pairs: C3H7(19), C3H6(18); C5H5(550), C5H6(547); ! Exact match found for rate rule [Cd_pri_rad;Cmethyl_Csrad] ! Multiplied by reaction path degeneracy 6 C5H5(550)+C3H7(19)=C5H6(547)+C3H6(18) 9.120e+14 -0.700 0.000

1899.

⇔

Disproportionation

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+5.5	+5.8	+6.0	+6.1

H298 (kcal/mol) = -67.66
S298 (cal/mol*K) = -10.23
G298 (kcal/mol) = -64.62

! Template reaction: Disproportionation ! Flux pairs: C3H6(20), C3H7(19); C5H6(696), C5H5(550); ! Estimated using average of templates [Y_rad_birad_trirad_quadrad;Cd_Cdrad] + [Y_rad;CH_d_Rrad] for rate rule [Y_rad;Cd_Cdrad] ! Multiplied by reaction path degeneracy 2 C5H6(696)+C3H6(20)=C5H5(550)+C3H7(19) 1.295e+11 0.321 1.090

1900.

⇔

Disproportionation

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+5.5	+5.8	+6.0	+6.1

H298 (kcal/mol) = -65.46
S298 (cal/mol*K) = -12.02
G298 (kcal/mol) = -61.88

! Template reaction: Disproportionation ! Flux pairs: C3H6(20), C3H7(19); C5H6(477), C5H5(550); ! Estimated using average of templates [Y_rad_birad_trirad_quadrad;Cd_Cdrad] + [Y_rad;CH_d_Rrad] for rate rule [Y_rad;Cd_Cdrad] ! Multiplied by reaction path degeneracy 2 C3H6(20)+C5H6(477)=C5H5(550)+C3H7(19) 1.295e+11 0.321 1.090

1901.

⇔

H_Abstraction

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+0.2	+2.6	+3.8	+4.5

Arrhenius(A=(4.54104e-11,'m^3/(mol*s)'), n=4.66667, Ea=(19.9228,'kJ/mol'), T0=(1,'K'), comment="""Estimated using average of templates [C_sec;C_rad/H/Cs\H3/Cs\H3] + [C/H2/TwoDe;C_rad/H/NonDeC] for rate rule [C/H2/TwoDe;C_rad/H/Cs\H3/Cs\H3] Multiplied by reaction path degeneracy 2""")

H298 (kcal/mol) = -22.39
S298 (cal/mol*K) = -5.95
G298 (kcal/mol) = -20.62

! Template reaction: H_Abstraction ! Flux pairs: C3H7(19), CCC(10); C5H5(550), C5H4(693); ! Estimated using average of templates [C_sec;C_rad/H/Cs\H3/Cs\H3] + [C/H2/TwoDe;C_rad/H/NonDeC] for rate rule [C/H2/TwoDe;C_rad/H/Cs\H3/Cs\H3] ! Multiplied by reaction path degeneracy 2 C5H5(550)+C3H7(19)=C5H4(693)+CCC(10) 4.541e-05 4.667 4.762

1902.

⇔

H_Abstraction

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	-0.4	+2.3	+3.7	+4.5

H298 (kcal/mol) = -10.55
S298 (cal/mol*K) = 2.70
G298 (kcal/mol) = -11.35

! Template reaction: H_Abstraction ! Flux pairs: CCC(10), C3H7(19); C5H4(694), C5H5(550); ! Estimated using an average for rate rule [C/H2/Cs\H3/Cs\H3;Y_rad] ! Multiplied by reaction path degeneracy 2 C5H4(694)+CCC(10)=C5H5(550)+C3H7(19) 1.822e-06 5.110 5.690

1903.

⇔

H_Abstraction

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+6.1	+6.1	+6.1	+6.1

H298 (kcal/mol) = -34.25
S298 (cal/mol*K) = 2.40
G298 (kcal/mol) = -34.97

! Template reaction: H_Abstraction ! Flux pairs: CCC(10), C3H7(19); C5H4(695), C5H5(550); ! Estimated using template [C/H2/NonDeC;Ct_rad] for rate rule [C/H2/Cs\H3/Cs\H3;Ct_rad/Ct] ! Multiplied by reaction path degeneracy 2 C5H4(695)+CCC(10)=C5H5(550)+C3H7(19) 1.210e+12 0.000 0.000

1904.

⇔

R_Addition_MultipleBond

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+1.5	+3.7	+4.7	+5.2

Arrhenius(A=(11300,'cm^3/(mol*s)'), n=2.41, Ea=(29.4554,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [Ct-Cs_Ct-H;CsJ-CsCsH]""")

H298 (kcal/mol) = -21.48
S298 (cal/mol*K) = -38.10
G298 (kcal/mol) = -10.13

! Template reaction: R_Addition_MultipleBond ! Flux pairs: C3H7(19), C8H12(757); C5H5(550), C8H12(757); ! Exact match found for rate rule [Ct-Cs_Ct-H;CsJ-CsCsH] C5H5(550)+C3H7(19)=C8H12(757) 1.130e+04 2.410 7.040

1905.

⇔

R_Addition_MultipleBond

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+2.3	+4.2	+5.0	+5.5

Arrhenius(A=(14500,'cm^3/(mol*s)'), n=2.41, Ea=(22.761,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [Ct-H_Ct-Cs;CsJ-CsCsH]""")

H298 (kcal/mol) = -24.10
S298 (cal/mol*K) = -36.65
G298 (kcal/mol) = -13.18

! Template reaction: R_Addition_MultipleBond ! Flux pairs: C3H7(19), C8H12(758); C5H5(550), C8H12(758); ! Exact match found for rate rule [Ct-H_Ct-Cs;CsJ-CsCsH] C5H5(550)+C3H7(19)=C8H12(758) 1.450e+04 2.410 5.440

1906.

⇔

R_Recombination

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+7.4	+7.4	+7.4	+7.3

Arrhenius(A=(5.77511e+07,'m^3/(mol*s)'), n=-0.12875, Ea=(-0.00849875,'kJ/mol'), T0=(1,'K'), comment="""Estimated using average of templates [Cs_rad;Cd_pri_rad] + [C_rad/H/NonDeC;Y_rad] for rate rule [C_rad/H/NonDeC;Cd_pri_rad]""")

H298 (kcal/mol) = -99.66
S298 (cal/mol*K) = -45.27
G298 (kcal/mol) = -86.17

! Template reaction: R_Recombination ! Flux pairs: C3H7(19), C8H12(759); C5H5(550), C8H12(759); ! Estimated using average of templates [Cs_rad;Cd_pri_rad] + [C_rad/H/NonDeC;Y_rad] for rate rule [C_rad/H/NonDeC;Cd_pri_rad] C5H5(550)+C3H7(19)=C8H12(759) 5.775e+13 -0.129 -0.002

1907.

⇔

Disproportionation

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+5.9	+6.2	+6.5	+6.7

Arrhenius(A=(2.27684,'m^3/(mol*s)'), n=1.87, Ea=(-4.64424,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [Cs_rad;CH_d_Rrad] for rate rule [C_rad/H2/Ct;Cd_Cdrad] Multiplied by reaction path degeneracy 2""")

H298 (kcal/mol) = -55.96
S298 (cal/mol*K) = -5.73
G298 (kcal/mol) = -54.26

! Template reaction: Disproportionation ! Flux pairs: C3H3(309), C5H5(550); C5H6(696), C#CC(38); ! Estimated using template [Cs_rad;CH_d_Rrad] for rate rule [C_rad/H2/Ct;Cd_Cdrad] ! Multiplied by reaction path degeneracy 2 C5H6(696)+C3H3(309)=C5H5(550)+C#CC(38) 2.277e+06 1.870 -1.110

1908.

⇔

Disproportionation

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+5.9	+6.2	+6.5	+6.7

Arrhenius(A=(2.27684,'m^3/(mol*s)'), n=1.87, Ea=(-4.64424,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [Cs_rad;CH_d_Rrad] for rate rule [C_rad/H2/Ct;Cd_Cdrad] Multiplied by reaction path degeneracy 2""")

H298 (kcal/mol) = -53.76
S298 (cal/mol*K) = -7.53
G298 (kcal/mol) = -51.52

! Template reaction: Disproportionation ! Flux pairs: C3H3(309), C5H5(550); C5H6(477), C#CC(38); ! Estimated using template [Cs_rad;CH_d_Rrad] for rate rule [C_rad/H2/Ct;Cd_Cdrad] ! Multiplied by reaction path degeneracy 2 C5H6(477)+C3H3(309)=C5H5(550)+C#CC(38) 2.277e+06 1.870 -1.110

1909.

⇔

Disproportionation

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+5.6	+5.9	+6.2	+6.4

Arrhenius(A=(1.13842,'m^3/(mol*s)'), n=1.87, Ea=(-4.64424,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [Cs_rad;CH_d_Rrad] for rate rule [C_rad/H/TwoDe;Cd_Cdrad]""")

H298 (kcal/mol) = -43.42
S298 (cal/mol*K) = -4.48
G298 (kcal/mol) = -42.09

! Template reaction: Disproportionation ! Flux pairs: C5H4(693), C5H5(550); C3H5(32), C#CC(38); ! Estimated using template [Cs_rad;CH_d_Rrad] for rate rule [C_rad/H/TwoDe;Cd_Cdrad] C5H4(693)+C3H5(32)=C5H5(550)+C#CC(38) 1.138e+06 1.870 -1.110

1910.

⇔

Disproportionation

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+5.9	+6.2	+6.5	+6.7

H298 (kcal/mol) = -41.22
S298 (cal/mol*K) = -4.90
G298 (kcal/mol) = -39.76

! Template reaction: Disproportionation ! Flux pairs: C5H4(693), C5H5(550); C3H5(39), C#CC(38); ! Estimated using template [Cs_rad;CH_d_Rrad] for rate rule [C_rad/H/TwoDe;Cd_Cdrad] ! Multiplied by reaction path degeneracy 2 C5H4(693)+C3H5(39)=C5H5(550)+C#CC(38) 2.277e+06 1.870 -1.110

1911.

⇔

H_Abstraction

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+3.8	+5.2	+6.0	+6.6

Arrhenius(A=(0.02076,'cm^3/(mol*s)'), n=4.34, Ea=(2.5104,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Estimated using template [C/H3/Ct;Cd_pri_rad] for rate rule [C/H3/Ct;Cd_Cd\H\Cs|H2|Cs_pri_rad] Multiplied by reaction path degeneracy 3""")

H298 (kcal/mol) = -21.80
S298 (cal/mol*K) = -1.09
G298 (kcal/mol) = -21.47

! Template reaction: H_Abstraction ! Flux pairs: C#CC(38), C3H3(309); C5H5(550), C5H6(547); ! Estimated using template [C/H3/Ct;Cd_pri_rad] for rate rule [C/H3/Ct;Cd_Cd\H\Cs|H2|Cs_pri_rad] ! Multiplied by reaction path degeneracy 3 C5H5(550)+C#CC(38)=C5H6(547)+C3H3(309) 2.076e-02 4.340 0.600

1912.

⇔

H_Abstraction

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+2.6	+4.7	+5.5	+5.9

H298 (kcal/mol) = -21.50
S298 (cal/mol*K) = -0.72
G298 (kcal/mol) = -21.29

! Template reaction: H_Abstraction ! Flux pairs: C3H3(310), C#CC(38); C5H6(547), C5H5(550); ! Estimated using average of templates [Cd_H;Ct_rad] + [Cd_pri;Y_rad] for rate rule [Cd/H2/NonDeC;Ct_rad/Ct] ! Multiplied by reaction path degeneracy 2 C5H6(547)+C3H3(310)=C5H5(550)+C#CC(38) 9.716e+07 1.441 7.541

1913.

⇔

R_Addition_MultipleBond

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+3.3	+5.1	+5.9	+6.4

Arrhenius(A=(94600,'cm^3/(mol*s)'), n=2.41, Ea=(20.7945,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [Ct-Cs_Ct-H;CdsJ-H]""")

H298 (kcal/mol) = -38.82
S298 (cal/mol*K) = -39.27
G298 (kcal/mol) = -27.12

! Template reaction: R_Addition_MultipleBond ! Flux pairs: C#CC(38), C8H9(760); C5H5(550), C8H9(760); ! Exact match found for rate rule [Ct-Cs_Ct-H;CdsJ-H] C5H5(550)+C#CC(38)=C8H9(760) 9.460e+04 2.410 4.970

1914.

⇔

R_Addition_MultipleBond

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+4.1	+5.6	+6.2	+6.7

Arrhenius(A=(122000,'cm^3/(mol*s)'), n=2.41, Ea=(14.1001,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [Ct-H_Ct-Cs;CdsJ-H]""")

H298 (kcal/mol) = -40.79
S298 (cal/mol*K) = -37.51
G298 (kcal/mol) = -29.61

! Template reaction: R_Addition_MultipleBond ! Flux pairs: C#CC(38), C8H9(761); C5H5(550), C8H9(761); ! Exact match found for rate rule [Ct-H_Ct-Cs;CdsJ-H] C5H5(550)+C#CC(38)=C8H9(761) 1.220e+05 2.410 3.370

1915.

⇔

1,4_Linear_birad_scission

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+13.0	+13.0	+13.0	+13.0

Arrhenius(A=(1e+13,'s^-1'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [RJJ] Multiplied by reaction path degeneracy 2""")

H298 (kcal/mol) = -34.77
S298 (cal/mol*K) = 28.89
G298 (kcal/mol) = -43.38

! Template reaction: 1,4_Linear_birad_scission ! Flux pairs: C8H9(762), C#CC(38); C8H9(762), C5H5(550); ! Exact match found for rate rule [RJJ] ! Multiplied by reaction path degeneracy 2 C8H9(762)=C5H5(550)+C#CC(38) 1.000e+13 0.000 0.000

1916.

⇔

1,4_Linear_birad_scission

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+13.0	+13.0	+13.0	+13.0

Arrhenius(A=(1e+13,'s^-1'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [RJJ] Multiplied by reaction path degeneracy 2""")

H298 (kcal/mol) = -36.74
S298 (cal/mol*K) = 30.65
G298 (kcal/mol) = -45.88

! Template reaction: 1,4_Linear_birad_scission ! Flux pairs: C8H9(763), C#CC(38); C8H9(763), C5H5(550); ! Exact match found for rate rule [RJJ] ! Multiplied by reaction path degeneracy 2 C8H9(763)=C5H5(550)+C#CC(38) 1.000e+13 0.000 0.000

1917.

⇔

1,4_Linear_birad_scission

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+13.0	+13.0	+13.0	+13.0

Arrhenius(A=(1e+13,'s^-1'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [RJJ] Multiplied by reaction path degeneracy 2""")

H298 (kcal/mol) = -36.74
S298 (cal/mol*K) = 30.65
G298 (kcal/mol) = -45.88

! Template reaction: 1,4_Linear_birad_scission ! Flux pairs: C8H9(764), C#CC(38); C8H9(764), C5H5(550); ! Exact match found for rate rule [RJJ] ! Multiplied by reaction path degeneracy 2 C8H9(764)=C5H5(550)+C#CC(38) 1.000e+13 0.000 0.000

1918.

⇔

1,4_Linear_birad_scission

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+13.0	+13.0	+13.0	+13.0

Arrhenius(A=(1e+13,'s^-1'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [RJJ] Multiplied by reaction path degeneracy 2""")

H298 (kcal/mol) = -38.71
S298 (cal/mol*K) = 32.41
G298 (kcal/mol) = -48.37

! Template reaction: 1,4_Linear_birad_scission ! Flux pairs: C8H9(765), C#CC(38); C8H9(765), C5H5(550); ! Exact match found for rate rule [RJJ] ! Multiplied by reaction path degeneracy 2 C8H9(765)=C5H5(550)+C#CC(38) 1.000e+13 0.000 0.000

1919.

⇔

Disproportionation

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+6.1	+6.5	+6.7	+6.9

Arrhenius(A=(3.22368,'m^3/(mol*s)'), n=1.90225, Ea=(-4.73001,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [Y_rad;CH_d_Rrad] for rate rule [Cd_rad/NonDeC;Cd_Cdrad]""")

H298 (kcal/mol) = -73.69
S298 (cal/mol*K) = -8.38
G298 (kcal/mol) = -71.20

! Template reaction: Disproportionation ! Flux pairs: C3H5(39), C3H6(18); C5H5(550), C5H4(689); ! Estimated using template [Y_rad;CH_d_Rrad] for rate rule [Cd_rad/NonDeC;Cd_Cdrad] C5H5(550)+C3H5(39)=C5H4(689)+C3H6(18) 3.224e+06 1.902 -1.131

1920.

⇔

Disproportionation

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+6.8	+6.6	+6.4	+6.3

Arrhenius(A=(4.56e+14,'cm^3/(mol*s)','*|/',1.5), n=-0.7, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""Estimated using template [Cd_pri_rad;Cmethyl_Rrad] for rate rule [Cd_pri_rad;Cmethyl_Cdrad] Multiplied by reaction path degeneracy 3""")

H298 (kcal/mol) = -73.92
S298 (cal/mol*K) = -8.54
G298 (kcal/mol) = -71.38

! Template reaction: Disproportionation ! Flux pairs: C3H5(39), C3H4(356); C5H5(550), C5H6(547); ! Estimated using template [Cd_pri_rad;Cmethyl_Rrad] for rate rule [Cd_pri_rad;Cmethyl_Cdrad] ! Multiplied by reaction path degeneracy 3 C5H5(550)+C3H5(39)=C5H6(547)+C3H4(356) 4.560e+14 -0.700 0.000

1921.

⇔

Disproportionation

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+6.4	+6.8	+7.0	+7.2

H298 (kcal/mol) = -76.36
S298 (cal/mol*K) = -7.73
G298 (kcal/mol) = -74.06

! Template reaction: Disproportionation ! Flux pairs: C3H5(39), C#CC(38); C5H5(550), C5H6(547); ! Estimated using template [Y_rad;CH_d_Rrad] for rate rule [Cd_pri_rad;Cd_Cdrad] ! Multiplied by reaction path degeneracy 2 C5H5(550)+C3H5(39)=C5H6(547)+C#CC(38) 6.447e+06 1.902 -1.131

1922.

⇔

Disproportionation

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+5.5	+5.8	+6.0	+6.1

H298 (kcal/mol) = -54.76
S298 (cal/mol*K) = -3.68
G298 (kcal/mol) = -53.67

! Template reaction: Disproportionation ! Flux pairs: C3H4(357), C5H5(550); C5H6(696), C3H5(39); ! Estimated using average of templates [Y_rad_birad_trirad_quadrad;Cd_Cdrad] + [Y_rad;CH_d_Rrad] for rate rule [Y_rad;Cd_Cdrad] ! Multiplied by reaction path degeneracy 2 C5H6(696)+C3H4(357)=C5H5(550)+C3H5(39) 1.295e+11 0.321 1.090

1923.

⇔

Disproportionation

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+5.5	+5.8	+6.0	+6.1

H298 (kcal/mol) = -52.56
S298 (cal/mol*K) = -5.48
G298 (kcal/mol) = -50.93

! Template reaction: Disproportionation ! Flux pairs: C3H4(357), C5H5(550); C5H6(477), C3H5(39); ! Estimated using average of templates [Y_rad_birad_trirad_quadrad;Cd_Cdrad] + [Y_rad;CH_d_Rrad] for rate rule [Y_rad;Cd_Cdrad] ! Multiplied by reaction path degeneracy 2 C5H6(477)+C3H4(357)=C5H5(550)+C3H5(39) 1.295e+11 0.321 1.090

1924.

⇔

Disproportionation

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+5.5	+5.8	+6.0	+6.1

H298 (kcal/mol) = -77.76
S298 (cal/mol*K) = -6.82
G298 (kcal/mol) = -75.73

! Template reaction: Disproportionation ! Flux pairs: C3H4(42), C5H5(550); C5H6(696), C3H5(39); ! Estimated using average of templates [Y_rad_birad_trirad_quadrad;Cd_Cdrad] + [Y_rad;CH_d_Rrad] for rate rule [Y_rad;Cd_Cdrad] ! Multiplied by reaction path degeneracy 2 C5H6(696)+C3H4(42)=C5H5(550)+C3H5(39) 1.295e+11 0.321 1.090

1925.

⇔

Disproportionation

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+5.5	+5.8	+6.0	+6.1

H298 (kcal/mol) = -75.56
S298 (cal/mol*K) = -8.62
G298 (kcal/mol) = -73.00

! Template reaction: Disproportionation ! Flux pairs: C3H4(42), C5H5(550); C5H6(477), C3H5(39); ! Estimated using average of templates [Y_rad_birad_trirad_quadrad;Cd_Cdrad] + [Y_rad;CH_d_Rrad] for rate rule [Y_rad;Cd_Cdrad] ! Multiplied by reaction path degeneracy 2 C3H4(42)+C5H6(477)=C5H5(550)+C3H5(39) 1.295e+11 0.321 1.090

1926.

⇔

H_Abstraction

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+7.1	+6.5	+6.6	+6.7

Arrhenius(A=(2,'cm^3/(mol*s)'), n=3.52, Ea=(-31.2963,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Estimated using an average for rate rule [X_H;Cd_Cd\H\Cs|H2|Cs_pri_rad] Multiplied by reaction path degeneracy 2""")

H298 (kcal/mol) = -0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = -0.00

! Template reaction: H_Abstraction ! Flux pairs: C3H5(39), C3H4(42); C5H5(550), C5H6(547); ! Estimated using an average for rate rule [X_H;Cd_Cd\H\Cs|H2|Cs_pri_rad] ! Multiplied by reaction path degeneracy 2 C5H5(550)+C3H5(39)=C5H6(547)+C3H4(42) 2.000e+00 3.520 -7.480

1927.

⇔

H_Abstraction

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+4.2	+5.2	+5.8	+6.3

Arrhenius(A=(1.6011e-08,'m^3/(mol*s)'), n=4.215, Ea=(-5.94128,'kJ/mol'), T0=(1,'K'), comment="""Estimated using average of templates [C_sec;Cd_Cd\H2_rad/Cs] + [C/H2/TwoDe;Cd_rad/NonDeC] for rate rule [C/H2/TwoDe;Cd_Cd\H2_rad/Cs] Multiplied by reaction path degeneracy 2""")

H298 (kcal/mol) = -32.94
S298 (cal/mol*K) = -3.25
G298 (kcal/mol) = -31.97

! Template reaction: H_Abstraction ! Flux pairs: C3H5(39), C3H6(18); C5H5(550), C5H4(693); ! Estimated using average of templates [C_sec;Cd_Cd\H2_rad/Cs] + [C/H2/TwoDe;Cd_rad/NonDeC] for rate rule [C/H2/TwoDe;Cd_Cd\H2_rad/Cs] ! Multiplied by reaction path degeneracy 2 C5H5(550)+C3H5(39)=C5H4(693)+C3H6(18) 1.601e-02 4.215 -1.420

1928.

⇔

H_Abstraction

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+1.8	+3.7	+4.7	+5.3

Arrhenius(A=(6.30936e-10,'m^3/(mol*s)'), n=4.48, Ea=(10.0625,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [X_H;Cd_Cd\H2_rad/Cs]""")

H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = -0.00

! Template reaction: H_Abstraction ! Flux pairs: C3H5(39), C3H6(18); C5H5(550), C5H4(694); ! Estimated using an average for rate rule [X_H;Cd_Cd\H2_rad/Cs] C5H5(550)+C3H5(39)=C5H4(694)+C3H6(18) 6.309e-04 4.480 2.405

1929.

⇔

H_Abstraction

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+6.1	+6.1	+6.1	+6.1

H298 (kcal/mol) = -23.70
S298 (cal/mol*K) = -0.30
G298 (kcal/mol) = -23.61

! Template reaction: H_Abstraction ! Flux pairs: C3H6(18), C3H5(39); C5H4(695), C5H5(550); ! Estimated using template [Cd/H/NonDeC;Ct_rad] for rate rule [Cd/H/NonDeC;Ct_rad/Ct] C5H4(695)+C3H6(18)=C5H5(550)+C3H5(39) 1.210e+12 0.000 0.000

1930.

⇔

R_Addition_MultipleBond

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+3.1	+4.9	+5.7	+6.1

Arrhenius(A=(50200,'cm^3/(mol*s)'), n=2.41, Ea=(19.9158,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [Ct-Cs_Ct-H;CdsJ-Cs]""")

H298 (kcal/mol) = -37.65
S298 (cal/mol*K) = -40.14
G298 (kcal/mol) = -25.69

! Template reaction: R_Addition_MultipleBond ! Flux pairs: C3H5(39), C8H10(766); C5H5(550), C8H10(766); ! Exact match found for rate rule [Ct-Cs_Ct-H;CdsJ-Cs] C5H5(550)+C3H5(39)=C8H10(766) 5.020e+04 2.410 4.760

1931.

⇔

R_Addition_MultipleBond

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+3.9	+5.3	+6.0	+6.4

Arrhenius(A=(64500,'cm^3/(mol*s)'), n=2.41, Ea=(13.2214,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [Ct-H_Ct-Cs;CdsJ-Cs]""")

H298 (kcal/mol) = -39.62
S298 (cal/mol*K) = -38.38
G298 (kcal/mol) = -28.18

! Template reaction: R_Addition_MultipleBond ! Flux pairs: C3H5(39), C8H10(767); C5H5(550), C8H10(767); ! Exact match found for rate rule [Ct-H_Ct-Cs;CdsJ-Cs] C5H5(550)+C3H5(39)=C8H10(767) 6.450e+04 2.410 3.160

1932.

⇔

R_Recombination

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+7.9	+7.9	+7.9	+7.9

Arrhenius(A=(7.23e+13,'cm^3/(mol*s)','+|-',1.2e+13), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), comment="""Estimated using template [Cd_rad;Cd_pri_rad] for rate rule [Cd_rad/NonDe;Cd_pri_rad]""")

H298 (kcal/mol) = -115.18
S298 (cal/mol*K) = -47.00
G298 (kcal/mol) = -101.18

! Template reaction: R_Recombination ! Flux pairs: C3H5(39), C8H10(768); C5H5(550), C8H10(768); ! Estimated using template [Cd_rad;Cd_pri_rad] for rate rule [Cd_rad/NonDe;Cd_pri_rad] C5H5(550)+C3H5(39)=C8H10(768) 7.230e+13 0.000 0.000

1933.

⇔

Disproportionation

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+5.6	+5.9	+6.2	+6.4

Arrhenius(A=(1.13842,'m^3/(mol*s)'), n=1.87, Ea=(-4.64424,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [Cs_rad;CH_d_Rrad] for rate rule [C_rad/H2/Cd;Cd_Cdrad]""")

H298 (kcal/mol) = -52.89
S298 (cal/mol*K) = -4.81
G298 (kcal/mol) = -51.46

! Template reaction: Disproportionation ! Flux pairs: C3H5(40), C3H6(18); C5H5(550), C5H4(689); ! Estimated using template [Cs_rad;CH_d_Rrad] for rate rule [C_rad/H2/Cd;Cd_Cdrad] C5H5(550)+C3H5(40)=C5H4(689)+C3H6(18) 1.138e+06 1.870 -1.110

1934.

⇔

Disproportionation

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+3.8	+5.1	+5.5	+5.7

Arrhenius(A=(2.41e+12,'cm^3/(mol*s)','*|/',3), n=0, Ea=(25.104,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""Exact match found for rate rule [Cd_pri_rad;Cdpri_Csrad]""")

H298 (kcal/mol) = -53.12
S298 (cal/mol*K) = -4.98
G298 (kcal/mol) = -51.64

! Template reaction: Disproportionation ! Flux pairs: C3H5(40), C3H4(356); C5H5(550), C5H6(547); ! Exact match found for rate rule [Cd_pri_rad;Cdpri_Csrad] C5H5(550)+C3H5(40)=C5H6(547)+C3H4(356) 2.410e+12 0.000 6.000

1935.

⇔

Disproportionation

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+6.4	+6.8	+7.0	+7.2

H298 (kcal/mol) = -71.16
S298 (cal/mol*K) = -9.37
G298 (kcal/mol) = -68.37

! Template reaction: Disproportionation ! Flux pairs: C3H4(41), C5H5(550); C5H6(696), C3H5(40); ! Estimated using template [Y_rad;CH_d_Rrad] for rate rule [Cd_pri_rad;Cd_Cdrad] ! Multiplied by reaction path degeneracy 2 C5H6(696)+C3H4(41)=C5H5(550)+C3H5(40) 6.447e+06 1.902 -1.131

1936.

⇔

Disproportionation

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+6.4	+6.8	+7.0	+7.2

H298 (kcal/mol) = -68.96
S298 (cal/mol*K) = -11.17
G298 (kcal/mol) = -65.64

! Template reaction: Disproportionation ! Flux pairs: C3H4(41), C5H5(550); C5H6(477), C3H5(40); ! Estimated using template [Y_rad;CH_d_Rrad] for rate rule [Cd_pri_rad;Cd_Cdrad] ! Multiplied by reaction path degeneracy 2 C3H4(41)+C5H6(477)=C5H5(550)+C3H5(40) 6.447e+06 1.902 -1.131

1937.

⇔

Disproportionation

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+6.0	+6.1	+6.1	+6.1

H298 (kcal/mol) = -55.87
S298 (cal/mol*K) = -7.84
G298 (kcal/mol) = -53.54

! Template reaction: Disproportionation ! Flux pairs: C5H4(693), C5H5(550); C3H6(21), C3H5(40); ! Estimated using an average for rate rule [C_rad/H/TwoDe;XH_s_Rrad] ! Multiplied by reaction path degeneracy 4 C5H4(693)+C3H6(21)=C5H5(550)+C3H5(40) 1.246e+12 0.000 0.180

1938.

⇔

Disproportionation

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+5.2	+5.2	+5.2	+5.2

H298 (kcal/mol) = -53.22
S298 (cal/mol*K) = -10.31
G298 (kcal/mol) = -50.15

! Template reaction: Disproportionation ! Flux pairs: C5H4(693), C5H5(550); C3H6(20), C3H5(40); ! Estimated using an average for rate rule [C_rad/H/TwoDe;Cmethyl_Csrad] ! Multiplied by reaction path degeneracy 3 C5H4(693)+C3H6(20)=C5H5(550)+C3H5(40) 1.500e+11 0.000 0.000

1939.

⇔

H_Abstraction

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+1.3	+4.0	+5.2	+5.9

Arrhenius(A=(0.0185,'cm^3/(mol*s)'), n=4.34, Ea=(25.5224,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Estimated using template [Cd_pri;Cd_pri_rad] for rate rule [Cd/H2/NonDeC;Cd_Cd\H\Cs|H2|Cs_pri_rad] Multiplied by reaction path degeneracy 2""")

H298 (kcal/mol) = -6.60
S298 (cal/mol*K) = 2.55
G298 (kcal/mol) = -7.36

! Template reaction: H_Abstraction ! Flux pairs: C3H5(40), C3H4(41); C5H5(550), C5H6(547); ! Estimated using template [Cd_pri;Cd_pri_rad] for rate rule [Cd/H2/NonDeC;Cd_Cd\H\Cs|H2|Cs_pri_rad] ! Multiplied by reaction path degeneracy 2 C5H5(550)+C3H5(40)=C5H6(547)+C3H4(41) 1.850e-02 4.340 6.100

1940.

⇔

H_Abstraction

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+0.3	+3.1	+4.4	+5.2

H298 (kcal/mol) = -12.14
S298 (cal/mol*K) = 0.31
G298 (kcal/mol) = -12.23

! Template reaction: H_Abstraction ! Flux pairs: C3H5(40), C3H6(18); C5H5(550), C5H4(693); ! Estimated using template [C/H2/TwoDe;C_rad/H2/Cd] for rate rule [C/H2/TwoDe;C_rad/H2/Cd\H_Cd\H2] ! Multiplied by reaction path degeneracy 2 C5H5(550)+C3H5(40)=C5H4(693)+C3H6(18) 3.644e-03 4.340 6.750

1941.

⇔

H_Abstraction

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+2.8	+4.7	+5.7	+6.3

H298 (kcal/mol) = -20.80
S298 (cal/mol*K) = -3.56
G298 (kcal/mol) = -19.74

! Template reaction: H_Abstraction ! Flux pairs: C3H6(18), C3H5(40); C5H4(694), C5H5(550); ! Estimated using an average for rate rule [C/H3/Cd\H_Cd\H2;Y_rad] ! Multiplied by reaction path degeneracy 3 C5H4(694)+C3H6(18)=C5H5(550)+C3H5(40) 5.452e-01 3.926 3.573

1942.

⇔

H_Abstraction

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+2.8	+4.7	+5.7	+6.3

H298 (kcal/mol) = -44.50
S298 (cal/mol*K) = -3.86
G298 (kcal/mol) = -43.35

! Template reaction: H_Abstraction ! Flux pairs: C3H6(18), C3H5(40); C5H4(695), C5H5(550); ! Estimated using template [C/H3/Cd\H_Cd\H2;Y_rad] for rate rule [C/H3/Cd\H_Cd\H2;Ct_rad/Ct] ! Multiplied by reaction path degeneracy 3 C5H4(695)+C3H6(18)=C5H5(550)+C3H5(40) 5.452e-01 3.926 3.573

1943.

⇔

R_Addition_MultipleBond

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+3.6	+4.8	+5.4	+5.7

Arrhenius(A=(0.00972165,'m^3/(mol*s)'), n=2.4093, Ea=(8.17985,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [Cds_Cds;CdsJ-H]""")

H298 (kcal/mol) = -21.40
S298 (cal/mol*K) = -30.89
G298 (kcal/mol) = -12.20

! Template reaction: R_Addition_MultipleBond ! Flux pairs: C3H5(40), C8H10(769); C5H5(550), C8H10(769); ! Estimated using an average for rate rule [Cds_Cds;CdsJ-H] C5H5(550)+C3H5(40)=C8H10(769) 9.722e+03 2.409 1.955

1944.

⇔

R_Addition_MultipleBond

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+3.3	+4.7	+5.3	+5.7

Arrhenius(A=(0.013076,'m^3/(mol*s)'), n=2.40977, Ea=(12.7334,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [Cd_R;CdsJ-H]""")

H298 (kcal/mol) = -22.06
S298 (cal/mol*K) = -27.09
G298 (kcal/mol) = -13.99

! Template reaction: R_Addition_MultipleBond ! Flux pairs: C3H5(40), C8H10(770); C5H5(550), C8H10(770); ! Estimated using an average for rate rule [Cd_R;CdsJ-H] C5H5(550)+C3H5(40)=C8H10(770) 1.308e+04 2.410 3.043

1945.

⇔

R_Addition_MultipleBond

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	-0.9	+3.1	+4.6	+5.5

Arrhenius(A=(146000,'cm^3/(mol*s)'), n=2.41, Ea=(63.1366,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [Ct-Cs_Ct-H;CsJ-CdHH]""")

H298 (kcal/mol) = -9.77
S298 (cal/mol*K) = -30.13
G298 (kcal/mol) = -0.79

! Template reaction: R_Addition_MultipleBond ! Flux pairs: C3H5(40), C8H10(771); C5H5(550), C8H10(771); ! Exact match found for rate rule [Ct-Cs_Ct-H;CsJ-CdHH] C5H5(550)+C3H5(40)=C8H10(771) 1.460e+05 2.410 15.090

1946.

⇔

R_Addition_MultipleBond

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	-0.1	+3.2	+4.5	+5.2

Arrhenius(A=(267000,'cm^3/(mol*s)'), n=2.15, Ea=(51.4632,'kJ/mol'), T0=(1,'K'), comment="""Ct-H_Ct-Cs;CsJ-CdHH from training reaction 34 Exact match found for rate rule [Ct-H_Ct-Cs;CsJ-CdHH]""")

H298 (kcal/mol) = -11.39
S298 (cal/mol*K) = -28.68
G298 (kcal/mol) = -2.84

! Template reaction: R_Addition_MultipleBond ! Flux pairs: C3H5(40), C8H10(772); C5H5(550), C8H10(772); ! Ct-H_Ct-Cs;CsJ-CdHH from training reaction 34 ! Exact match found for rate rule [Ct-H_Ct-Cs;CsJ-CdHH] C5H5(550)+C3H5(40)=C8H10(772) 2.670e+05 2.150 12.300

1947.

⇔

1,4_Linear_birad_scission

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+13.0	+13.0	+13.0	+13.0

Arrhenius(A=(1e+13,'s^-1'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [RJJ] Multiplied by reaction path degeneracy 2""")

H298 (kcal/mol) = -53.50
S298 (cal/mol*K) = 18.47
G298 (kcal/mol) = -59.01

! Template reaction: 1,4_Linear_birad_scission ! Flux pairs: C8H10(773), C3H5(40); C8H10(773), C5H5(550); ! Exact match found for rate rule [RJJ] ! Multiplied by reaction path degeneracy 2 C8H10(773)=C5H5(550)+C3H5(40) 1.000e+13 0.000 0.000

1948.

⇔

1,4_Linear_birad_scission

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+13.0	+13.0	+13.0	+13.0

Arrhenius(A=(1e+13,'s^-1'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [RJJ] Multiplied by reaction path degeneracy 2""")

H298 (kcal/mol) = -55.12
S298 (cal/mol*K) = 19.92
G298 (kcal/mol) = -61.06

! Template reaction: 1,4_Linear_birad_scission ! Flux pairs: C8H10(774), C3H5(40); C8H10(774), C5H5(550); ! Exact match found for rate rule [RJJ] ! Multiplied by reaction path degeneracy 2 C8H10(774)=C5H5(550)+C3H5(40) 1.000e+13 0.000 0.000

1949.

⇔

1,4_Linear_birad_scission

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+13.3	+13.3	+13.3	+13.3

Arrhenius(A=(2e+13,'s^-1'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [RJJ] Multiplied by reaction path degeneracy 4""")

H298 (kcal/mol) = -54.16
S298 (cal/mol*K) = 22.27
G298 (kcal/mol) = -60.80

! Template reaction: 1,4_Linear_birad_scission ! Flux pairs: C8H10(775), C3H5(40); C8H10(775), C5H5(550); ! Exact match found for rate rule [RJJ] ! Multiplied by reaction path degeneracy 4 C8H10(775)=C5H5(550)+C3H5(40) 2.000e+13 0.000 0.000

1950.

⇔

1,4_Linear_birad_scission

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+13.3	+13.3	+13.3	+13.3

Arrhenius(A=(2e+13,'s^-1'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [RJJ] Multiplied by reaction path degeneracy 4""")

H298 (kcal/mol) = -56.78
S298 (cal/mol*K) = 23.72
G298 (kcal/mol) = -63.85

! Template reaction: 1,4_Linear_birad_scission ! Flux pairs: C8H10(776), C3H5(40); C8H10(776), C5H5(550); ! Exact match found for rate rule [RJJ] ! Multiplied by reaction path degeneracy 4 C8H10(776)=C5H5(550)+C3H5(40) 2.000e+13 0.000 0.000

1951.

⇔

R_Recombination

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+7.7	+7.7	+7.7	+7.7

H298 (kcal/mol) = -86.95
S298 (cal/mol*K) = -37.30
G298 (kcal/mol) = -75.84

! Template reaction: R_Recombination ! Flux pairs: C3H5(40), C8H10(777); C5H5(550), C8H10(777); ! Estimated using average of templates [Cs_rad;Cd_pri_rad] + [C_rad/H2/Cd;Y_rad] for rate rule [C_rad/H2/Cd;Cd_pri_rad] C5H5(550)+C3H5(40)=C8H10(777) 5.870e+13 -0.033 -0.010

1952.

⇔

Disproportionation

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+6.4	+6.8	+7.0	+7.2

H298 (kcal/mol) = -53.52
S298 (cal/mol*K) = -6.54
G298 (kcal/mol) = -51.58

! Template reaction: Disproportionation ! Flux pairs: C3H3(309), C5H5(550); C5H6(696), C3H4(356); ! Estimated using template [Y_rad;CH_d_Rrad] for rate rule [Cd_pri_rad;Cd_Cdrad] ! Multiplied by reaction path degeneracy 2 C5H6(696)+C3H3(309)=C5H5(550)+C3H4(356) 6.447e+06 1.902 -1.131

1953.

⇔

Disproportionation

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+6.4	+6.8	+7.0	+7.2

H298 (kcal/mol) = -51.32
S298 (cal/mol*K) = -8.34
G298 (kcal/mol) = -48.84

! Template reaction: Disproportionation ! Flux pairs: C3H3(309), C5H5(550); C5H6(477), C3H4(356); ! Estimated using template [Y_rad;CH_d_Rrad] for rate rule [Cd_pri_rad;Cd_Cdrad] ! Multiplied by reaction path degeneracy 2 C5H6(477)+C3H3(309)=C5H5(550)+C3H4(356) 6.447e+06 1.902 -1.131

1954.

⇔

Disproportionation

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+5.2	+5.2	+5.2	+5.2

Arrhenius(A=(1.5e+11,'cm^3/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""Estimated using template [C_rad/H/TwoDe;Cmethyl_Rrad] for rate rule [C_rad/H/TwoDe;Cmethyl_Cdrad] Multiplied by reaction path degeneracy 3""")

H298 (kcal/mol) = -38.78
S298 (cal/mol*K) = -5.71
G298 (kcal/mol) = -37.08

! Template reaction: Disproportionation ! Flux pairs: C5H4(693), C5H5(550); C3H5(39), C3H4(356); ! Estimated using template [C_rad/H/TwoDe;Cmethyl_Rrad] for rate rule [C_rad/H/TwoDe;Cmethyl_Cdrad] ! Multiplied by reaction path degeneracy 3 C5H4(693)+C3H5(39)=C5H5(550)+C3H4(356) 1.500e+11 0.000 0.000

1955.

⇔

Disproportionation

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+4.0	+5.3	+5.8	+6.0

Arrhenius(A=(4.58e+12,'cm^3/(mol*s)','*|/',3), n=0, Ea=(25.104,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""Estimated using template [C_sec_rad;Cdpri_Csrad] for rate rule [C_rad/H/TwoDe;Cdpri_Csrad]""")

H298 (kcal/mol) = -17.98
S298 (cal/mol*K) = -2.15
G298 (kcal/mol) = -17.34

! Template reaction: Disproportionation ! Flux pairs: C5H4(693), C5H5(550); C3H5(40), C3H4(356); ! Estimated using template [C_sec_rad;Cdpri_Csrad] for rate rule [C_rad/H/TwoDe;Cdpri_Csrad] C5H4(693)+C3H5(40)=C5H5(550)+C3H4(356) 4.580e+12 0.000 6.000

1956.

⇔

H_Abstraction

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+4.5	+6.0	+6.9	+7.4

Arrhenius(A=(0.1668,'cm^3/(mol*s)'), n=4.34, Ea=(4.184,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Estimated using template [Cd_Cdd/H2;Cd_pri_rad] for rate rule [Cd_Cdd/H2;Cd_Cd\H\Cs|H2|Cs_pri_rad] Multiplied by reaction path degeneracy 4""")

H298 (kcal/mol) = -24.24
S298 (cal/mol*K) = -0.28
G298 (kcal/mol) = -24.16

! Template reaction: H_Abstraction ! Flux pairs: C3H4(356), C3H3(309); C5H5(550), C5H6(547); ! Estimated using template [Cd_Cdd/H2;Cd_pri_rad] for rate rule [Cd_Cdd/H2;Cd_Cd\H\Cs|H2|Cs_pri_rad] ! Multiplied by reaction path degeneracy 4 C5H5(550)+C3H4(356)=C5H6(547)+C3H3(309) 1.668e-01 4.340 1.000

1957.

⇔

R_Addition_MultipleBond

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+4.0	+5.2	+5.8	+6.2

H298 (kcal/mol) = -36.03
S298 (cal/mol*K) = -31.91
G298 (kcal/mol) = -26.52

! Template reaction: R_Addition_MultipleBond ! Flux pairs: C3H4(356), C8H9(778); C5H5(550), C8H9(778); ! Exact match found for rate rule [Cds-HH_Ca;CdsJ-H] ! Multiplied by reaction path degeneracy 2 C5H5(550)+C3H4(356)=C8H9(778) 3.080e+04 2.410 2.370

1958.

⇔

R_Addition_MultipleBond

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+3.5	+5.1	+5.8	+6.3

H298 (kcal/mol) = -64.26
S298 (cal/mol*K) = -41.60
G298 (kcal/mol) = -51.86

! Template reaction: R_Addition_MultipleBond ! Flux pairs: C3H4(356), C8H9(779); C5H5(550), C8H9(779); ! Exact match found for rate rule [Ca_Cds-HH;CdsJ-H] ! Multiplied by reaction path degeneracy 2 C5H5(550)+C3H4(356)=C8H9(779) 5.340e+04 2.410 3.930

1959.

⇔

1,4_Linear_birad_scission

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+13.0	+13.0	+13.0	+13.0

Arrhenius(A=(1e+13,'s^-1'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [RJJ] Multiplied by reaction path degeneracy 2""")

H298 (kcal/mol) = -11.30
S298 (cal/mol*K) = 32.98
G298 (kcal/mol) = -21.13

! Template reaction: 1,4_Linear_birad_scission ! Flux pairs: C8H9(780), C3H4(356); C8H9(780), C5H5(550); ! Exact match found for rate rule [RJJ] ! Multiplied by reaction path degeneracy 2 C8H9(780)=C5H5(550)+C3H4(356) 1.000e+13 0.000 0.000

1960.

⇔

1,4_Linear_birad_scission

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+13.0	+13.0	+13.0	+13.0

Arrhenius(A=(1e+13,'s^-1'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [RJJ] Multiplied by reaction path degeneracy 2""")

H298 (kcal/mol) = -13.27
S298 (cal/mol*K) = 34.74
G298 (kcal/mol) = -23.63

! Template reaction: 1,4_Linear_birad_scission ! Flux pairs: C8H9(781), C3H4(356); C8H9(781), C5H5(550); ! Exact match found for rate rule [RJJ] ! Multiplied by reaction path degeneracy 2 C8H9(781)=C5H5(550)+C3H4(356) 1.000e+13 0.000 0.000

1961.

⇔

1,4_Linear_birad_scission

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+13.0	+13.0	+13.0	+13.0

Arrhenius(A=(1e+13,'s^-1'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [RJJ] Multiplied by reaction path degeneracy 2""")

H298 (kcal/mol) = -39.53
S298 (cal/mol*K) = 23.29
G298 (kcal/mol) = -46.47

! Template reaction: 1,4_Linear_birad_scission ! Flux pairs: C8H9(782), C3H4(356); C8H9(782), C5H5(550); ! Exact match found for rate rule [RJJ] ! Multiplied by reaction path degeneracy 2 C8H9(782)=C5H5(550)+C3H4(356) 1.000e+13 0.000 0.000

1962.

⇔

1,4_Linear_birad_scission

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+13.0	+13.0	+13.0	+13.0

Arrhenius(A=(1e+13,'s^-1'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [RJJ] Multiplied by reaction path degeneracy 2""")

H298 (kcal/mol) = -41.15
S298 (cal/mol*K) = 24.74
G298 (kcal/mol) = -48.53

! Template reaction: 1,4_Linear_birad_scission ! Flux pairs: C8H9(783), C3H4(356); C8H9(783), C5H5(550); ! Exact match found for rate rule [RJJ] ! Multiplied by reaction path degeneracy 2 C8H9(783)=C5H5(550)+C3H4(356) 1.000e+13 0.000 0.000

1963.

⇔

Disproportionation

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+5.6	+5.9	+6.2	+6.4

Arrhenius(A=(1.13842,'m^3/(mol*s)'), n=1.87, Ea=(-4.64424,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [Cs_rad;CH_d_Rrad] for rate rule [C_rad/H2/Ct;Cd_Cdrad]""")

H298 (kcal/mol) = -54.09
S298 (cal/mol*K) = -6.86
G298 (kcal/mol) = -52.05

! Template reaction: Disproportionation ! Flux pairs: C3H3(309), C#CC(38); C5H5(550), C5H4(689); ! Estimated using template [Cs_rad;CH_d_Rrad] for rate rule [C_rad/H2/Ct;Cd_Cdrad] C5H5(550)+C3H3(309)=C5H4(689)+C#CC(38) 1.138e+06 1.870 -1.110

1964.

⇔

Disproportionation

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+5.9	+6.2	+6.5	+6.7

H298 (kcal/mol) = -35.62
S298 (cal/mol*K) = -4.98
G298 (kcal/mol) = -34.14

! Template reaction: Disproportionation ! Flux pairs: C5H4(693), C5H5(550); C3H4(41), C3H3(309); ! Estimated using template [Cs_rad;CH_d_Rrad] for rate rule [C_rad/H/TwoDe;Cd_Cdrad] ! Multiplied by reaction path degeneracy 2 C5H4(693)+C3H4(41)=C5H5(550)+C3H3(309) 2.277e+06 1.870 -1.110

1965.

⇔

Disproportionation

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+5.9	+6.2	+6.5	+6.7

H298 (kcal/mol) = -40.02
S298 (cal/mol*K) = -2.85
G298 (kcal/mol) = -39.17

! Template reaction: Disproportionation ! Flux pairs: C5H4(693), C5H5(550); C3H4(357), C3H3(309); ! Estimated using template [Cs_rad;CH_d_Rrad] for rate rule [C_rad/H/TwoDe;Cd_Cdrad] ! Multiplied by reaction path degeneracy 2 C5H4(693)+C3H4(357)=C5H5(550)+C3H3(309) 2.277e+06 1.870 -1.110

1966.

⇔

H_Abstraction

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+6.8	+6.2	+6.3	+6.4

Arrhenius(A=(1,'cm^3/(mol*s)'), n=3.52, Ea=(-31.2963,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Estimated using template [X_H;Cd_Cd\H\Cs|H2|Cs_pri_rad] for rate rule [Ct/H/NonDeC;Cd_Cd\H\Cs|H2|Cs_pri_rad]""")

H298 (kcal/mol) = -7.46
S298 (cal/mol*K) = -1.12
G298 (kcal/mol) = -7.13

! Template reaction: H_Abstraction ! Flux pairs: C3H3(309), C3H2(525); C5H5(550), C5H6(547); ! Estimated using template [X_H;Cd_Cd\H\Cs|H2|Cs_pri_rad] for rate rule [Ct/H/NonDeC;Cd_Cd\H\Cs|H2|Cs_pri_rad] C5H5(550)+C3H3(309)=C5H6(547)+C3H2(525) 1.000e+00 3.520 -7.480

1967.

⇔

H_Abstraction

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+1.5	+3.7	+4.8	+5.5

Arrhenius(A=(4.61878e-09,'m^3/(mol*s)'), n=4.34, Ea=(18.2004,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [C/H2/TwoDe;C_rad/H2/Ct] Multiplied by reaction path degeneracy 2""")

H298 (kcal/mol) = -13.34
S298 (cal/mol*K) = -1.74
G298 (kcal/mol) = -12.82

! Template reaction: H_Abstraction ! Flux pairs: C3H3(309), C#CC(38); C5H5(550), C5H4(693); ! Estimated using an average for rate rule [C/H2/TwoDe;C_rad/H2/Ct] ! Multiplied by reaction path degeneracy 2 C5H5(550)+C3H3(309)=C5H4(693)+C#CC(38) 4.619e-03 4.340 4.350

1968.

⇔

H_Abstraction

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+1.9	+4.4	+5.5	+6.3

Arrhenius(A=(8.58155e-07,'m^3/(mol*s)'), n=3.92833, Ea=(24.9067,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [C/H3/Ct;Y_rad] Multiplied by reaction path degeneracy 3""")

H298 (kcal/mol) = -19.60
S298 (cal/mol*K) = -1.51
G298 (kcal/mol) = -19.15

! Template reaction: H_Abstraction ! Flux pairs: C#CC(38), C3H3(309); C5H4(694), C5H5(550); ! Estimated using an average for rate rule [C/H3/Ct;Y_rad] ! Multiplied by reaction path degeneracy 3 C5H4(694)+C#CC(38)=C5H5(550)+C3H3(309) 8.582e-01 3.928 5.953

1969.

⇔

H_Abstraction

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+2.2	+4.5	+5.6	+6.3

H298 (kcal/mol) = -43.30
S298 (cal/mol*K) = -1.81
G298 (kcal/mol) = -42.76

! Template reaction: H_Abstraction ! Flux pairs: C#CC(38), C3H3(309); C5H4(695), C5H5(550); ! Estimated using template [C/H3/Ct;Y_rad] for rate rule [C/H3/Ct;Ct_rad/Ct] ! Multiplied by reaction path degeneracy 3 C5H4(695)+C#CC(38)=C5H5(550)+C3H3(309) 8.582e-01 3.928 5.360

1970.

⇔

R_Addition_MultipleBond

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+3.9	+5.3	+6.0	+6.4

Arrhenius(A=(0.0929078,'m^3/(mol*s)'), n=2.35333, Ea=(13.4155,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [Ct_Ct;CdsJ-H]""")

H298 (kcal/mol) = -46.62
S298 (cal/mol*K) = -38.77
G298 (kcal/mol) = -35.07

! Template reaction: R_Addition_MultipleBond ! Flux pairs: C3H3(309), C8H8(784); C5H5(550), C8H8(784); ! Estimated using an average for rate rule [Ct_Ct;CdsJ-H] C5H5(550)+C3H3(309)=C8H8(784) 9.291e+04 2.353 3.206

1971.

⇔

R_Addition_MultipleBond

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+3.9	+5.3	+6.0	+6.4

Arrhenius(A=(0.0929078,'m^3/(mol*s)'), n=2.35333, Ea=(13.4155,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [Ct_Ct;CdsJ-H]""")

H298 (kcal/mol) = -51.92
S298 (cal/mol*K) = -40.51
G298 (kcal/mol) = -39.85

! Template reaction: R_Addition_MultipleBond ! Flux pairs: C3H3(309), C8H8(785); C5H5(550), C8H8(785); ! Estimated using an average for rate rule [Ct_Ct;CdsJ-H] C5H5(550)+C3H3(309)=C8H8(785) 9.291e+04 2.353 3.206

1972.

⇔

R_Addition_MultipleBond

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	-0.5	+2.8	+4.1	+4.9

Arrhenius(A=(285,'cm^3/(mol*s)'), n=2.93, Ea=(46.4424,'kJ/mol'), T0=(1,'K'), comment="""Ct-Cs_Ct-H;CsJ-CtHH from training reaction 48 Exact match found for rate rule [Ct-Cs_Ct-H;CsJ-CtHH]""")

H298 (kcal/mol) = -10.17
S298 (cal/mol*K) = -33.07
G298 (kcal/mol) = -0.31

! Template reaction: R_Addition_MultipleBond ! Flux pairs: C3H3(309), C8H8(786); C5H5(550), C8H8(786); ! Ct-Cs_Ct-H;CsJ-CtHH from training reaction 48 ! Exact match found for rate rule [Ct-Cs_Ct-H;CsJ-CtHH] C5H5(550)+C3H3(309)=C8H8(786) 2.850e+02 2.930 11.100

1973.

⇔

R_Addition_MultipleBond

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+1.3	+4.3	+5.5	+6.3

Arrhenius(A=(7040,'cm^3/(mol*s)'), n=2.87, Ea=(41.0032,'kJ/mol'), T0=(1,'K'), comment="""Ct-H_Ct-Cs;CsJ-CtHH from training reaction 47 Exact match found for rate rule [Ct-H_Ct-Cs;CsJ-CtHH]""")

H298 (kcal/mol) = -11.79
S298 (cal/mol*K) = -31.62
G298 (kcal/mol) = -2.37

! Template reaction: R_Addition_MultipleBond ! Flux pairs: C3H3(309), C8H8(787); C5H5(550), C8H8(787); ! Ct-H_Ct-Cs;CsJ-CtHH from training reaction 47 ! Exact match found for rate rule [Ct-H_Ct-Cs;CsJ-CtHH] C5H5(550)+C3H3(309)=C8H8(787) 7.040e+03 2.870 9.800

1974.

⇔

1,4_Linear_birad_scission

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+13.0	+13.0	+13.0	+13.0

Arrhenius(A=(1e+13,'s^-1'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [RJJ] Multiplied by reaction path degeneracy 2""")

H298 (kcal/mol) = -25.37
S298 (cal/mol*K) = 29.93
G298 (kcal/mol) = -34.29

! Template reaction: 1,4_Linear_birad_scission ! Flux pairs: C8H8(788), C3H3(309); C8H8(788), C5H5(550); ! Exact match found for rate rule [RJJ] ! Multiplied by reaction path degeneracy 2 C8H8(788)=C5H5(550)+C3H3(309) 1.000e+13 0.000 0.000

1975.

⇔

1,4_Linear_birad_scission

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+13.0	+13.0	+13.0	+13.0

Arrhenius(A=(1e+13,'s^-1'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [RJJ] Multiplied by reaction path degeneracy 2""")

H298 (kcal/mol) = -19.39
S298 (cal/mol*K) = 30.94
G298 (kcal/mol) = -28.61

! Template reaction: 1,4_Linear_birad_scission ! Flux pairs: C8H8(789), C3H3(309); C8H8(789), C5H5(550); ! Exact match found for rate rule [RJJ] ! Multiplied by reaction path degeneracy 2 C8H8(789)=C5H5(550)+C3H3(309) 1.000e+13 0.000 0.000

1976.

⇔

1,4_Linear_birad_scission

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+13.3	+13.3	+13.3	+13.3

Arrhenius(A=(2e+13,'s^-1'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [RJJ] Multiplied by reaction path degeneracy 4""")

H298 (kcal/mol) = -28.94
S298 (cal/mol*K) = 30.15
G298 (kcal/mol) = -37.93

! Template reaction: 1,4_Linear_birad_scission ! Flux pairs: C8H8(790), C3H3(309); C8H8(790), C5H5(550); ! Exact match found for rate rule [RJJ] ! Multiplied by reaction path degeneracy 4 C8H8(790)=C5H5(550)+C3H3(309) 2.000e+13 0.000 0.000

1977.

⇔

1,4_Linear_birad_scission

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+13.3	+13.3	+13.3	+13.3

Arrhenius(A=(2e+13,'s^-1'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [RJJ] Multiplied by reaction path degeneracy 4""")

H298 (kcal/mol) = -30.91
S298 (cal/mol*K) = 31.91
G298 (kcal/mol) = -40.42

! Template reaction: 1,4_Linear_birad_scission ! Flux pairs: C8H8(791), C3H3(309); C8H8(791), C5H5(550); ! Exact match found for rate rule [RJJ] ! Multiplied by reaction path degeneracy 4 C8H8(791)=C5H5(550)+C3H3(309) 2.000e+13 0.000 0.000

1978.

⇔

R_Recombination

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+7.9	+7.9	+7.9	+7.9

Arrhenius(A=(7.23e+13,'cm^3/(mol*s)','+|-',1.81e+13), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), comment="""Estimated using template [Cs_rad;Cd_pri_rad] for rate rule [C_rad/H2/Ct;Cd_pri_rad]""")

H298 (kcal/mol) = -87.35
S298 (cal/mol*K) = -41.62
G298 (kcal/mol) = -74.95

! Template reaction: R_Recombination ! Flux pairs: C3H3(309), C8H8(792); C5H5(550), C8H8(792); ! Estimated using template [Cs_rad;Cd_pri_rad] for rate rule [C_rad/H2/Ct;Cd_pri_rad] C5H5(550)+C3H3(309)=C8H8(792) 7.230e+13 0.000 0.000

1979.

⇔

Disproportionation

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+6.1	+6.5	+6.7	+6.9

Arrhenius(A=(3.22368,'m^3/(mol*s)'), n=1.90225, Ea=(-4.73001,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [Y_rad;CH_d_Rrad] for rate rule [Cd_pri_rad;Cd_Cdrad]""")

H298 (kcal/mol) = -51.65
S298 (cal/mol*K) = -7.67
G298 (kcal/mol) = -49.37

! Template reaction: Disproportionation ! Flux pairs: C3H3(309), C3H4(356); C5H5(550), C5H4(689); ! Estimated using template [Y_rad;CH_d_Rrad] for rate rule [Cd_pri_rad;Cd_Cdrad] C5H5(550)+C3H3(309)=C5H4(689)+C3H4(356) 3.224e+06 1.902 -1.131

1980.

⇔

Disproportionation

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+6.7	+7.1	+7.3	+7.5

H298 (kcal/mol) = -57.60
S298 (cal/mol*K) = -8.28
G298 (kcal/mol) = -55.14

! Template reaction: Disproportionation ! Flux pairs: C3H2(526), C5H5(550); C5H6(696), C3H3(309); ! Estimated using template [Y_rad;CH_d_Rrad] for rate rule [Cd_pri_rad;Cd_Cdrad] ! Multiplied by reaction path degeneracy 4 C5H6(696)+C3H2(526)=C5H5(550)+C3H3(309) 1.289e+07 1.902 -1.131

1981.

⇔

Disproportionation

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+6.7	+7.1	+7.3	+7.5

H298 (kcal/mol) = -55.40
S298 (cal/mol*K) = -10.08
G298 (kcal/mol) = -52.40

! Template reaction: Disproportionation ! Flux pairs: C3H2(526), C5H5(550); C5H6(477), C3H3(309); ! Estimated using template [Y_rad;CH_d_Rrad] for rate rule [Cd_pri_rad;Cd_Cdrad] ! Multiplied by reaction path degeneracy 4 C5H6(477)+C3H2(526)=C5H5(550)+C3H3(309) 1.289e+07 1.902 -1.131

1982.

⇔

Disproportionation

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+5.2	+5.2	+5.2	+5.2

H298 (kcal/mol) = -63.02
S298 (cal/mol*K) = -5.99
G298 (kcal/mol) = -61.24

! Template reaction: Disproportionation ! Flux pairs: C5H4(693), C5H5(550); C3H4(42), C3H3(309); ! Estimated using template [C_rad/H/TwoDe;Cmethyl_Rrad] for rate rule [C_rad/H/TwoDe;Cmethyl_Cdrad] ! Multiplied by reaction path degeneracy 3 C5H4(693)+C3H4(42)=C5H5(550)+C3H3(309) 1.500e+11 0.000 0.000

1983.

⇔

H_Abstraction

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+4.2	+5.7	+6.6	+7.1

Arrhenius(A=(0.0834,'cm^3/(mol*s)'), n=4.34, Ea=(4.184,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Estimated using template [Cd_Cdd/H2;Cd_pri_rad] for rate rule [Cd_Cdd/H2;Cd_Cd\H\Cs|H2|Cs_pri_rad] Multiplied by reaction path degeneracy 2""")

H298 (kcal/mol) = -20.16
S298 (cal/mol*K) = 1.46
G298 (kcal/mol) = -20.60

! Template reaction: H_Abstraction ! Flux pairs: C3H3(309), C3H2(526); C5H5(550), C5H6(547); ! Estimated using template [Cd_Cdd/H2;Cd_pri_rad] for rate rule [Cd_Cdd/H2;Cd_Cd\H\Cs|H2|Cs_pri_rad] ! Multiplied by reaction path degeneracy 2 C5H5(550)+C3H3(309)=C5H6(547)+C3H2(526) 8.340e-02 4.340 1.000

1984.

⇔

H_Abstraction

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+1.5	+3.7	+4.8	+5.5

Arrhenius(A=(4.12359e-09,'m^3/(mol*s)'), n=4.34, Ea=(17.3636,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [C/H2/TwoDe;Cd_Cdd_rad/H] Multiplied by reaction path degeneracy 2""")

H298 (kcal/mol) = -10.90
S298 (cal/mol*K) = -2.55
G298 (kcal/mol) = -10.14

! Template reaction: H_Abstraction ! Flux pairs: C3H3(309), C3H4(356); C5H5(550), C5H4(693); ! Estimated using an average for rate rule [C/H2/TwoDe;Cd_Cdd_rad/H] ! Multiplied by reaction path degeneracy 2 C5H5(550)+C3H3(309)=C5H4(693)+C3H4(356) 4.124e-03 4.340 4.150

1985.

⇔

H_Abstraction

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+1.7	+4.7	+6.0	+6.8

H298 (kcal/mol) = -22.04
S298 (cal/mol*K) = -0.70
G298 (kcal/mol) = -21.83

! Template reaction: H_Abstraction ! Flux pairs: C3H4(356), C3H3(309); C5H4(694), C5H5(550); ! Estimated using an average for rate rule [Cd_Cdd/H2;Y_rad] ! Multiplied by reaction path degeneracy 4 C5H4(694)+C3H4(356)=C5H5(550)+C3H3(309) 1.815e-01 4.343 7.451

1986.

⇔

H_Abstraction

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+1.7	+4.7	+6.0	+6.8

H298 (kcal/mol) = -45.74
S298 (cal/mol*K) = -1.00
G298 (kcal/mol) = -45.44

! Template reaction: H_Abstraction ! Flux pairs: C3H4(356), C3H3(309); C5H4(695), C5H5(550); ! Estimated using template [Cd_Cdd/H2;Y_rad] for rate rule [Cd_Cdd/H2;Ct_rad/Ct] ! Multiplied by reaction path degeneracy 4 C5H4(695)+C3H4(356)=C5H5(550)+C3H3(309) 1.815e-01 4.343 7.451

1987.

⇔

R_Addition_MultipleBond

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+2.5	+4.2	+4.9	+5.4

Arrhenius(A=(0.0072418,'m^3/(mol*s)'), n=2.41, Ea=(17.6774,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [Cds_Cdd;CdsJ-H]""")

H298 (kcal/mol) = -11.79
S298 (cal/mol*K) = -31.62
G298 (kcal/mol) = -2.37

! Template reaction: R_Addition_MultipleBond ! Flux pairs: C3H3(309), C8H8(793); C5H5(550), C8H8(793); ! Estimated using an average for rate rule [Cds_Cdd;CdsJ-H] C5H5(550)+C3H3(309)=C8H8(793) 7.242e+03 2.410 4.225

1988.

⇔

R_Addition_MultipleBond

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+0.2	+2.9	+4.0	+4.6

H298 (kcal/mol) = -15.38
S298 (cal/mol*K) = -35.34
G298 (kcal/mol) = -4.85

! Template reaction: R_Addition_MultipleBond ! Flux pairs: C3H3(309), C8H8(794); C5H5(550), C8H8(794); ! Estimated using average of templates [Ct_Ct;CdsJ=Cdd] + [Ct-Cs_Ct-H;CJ] for rate rule [Ct-Cs_Ct-H;CdsJ=Cdd] C5H5(550)+C3H3(309)=C8H8(794) 9.962e+04 2.027 9.862

1989.

⇔

R_Addition_MultipleBond

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+0.4	+3.1	+4.1	+4.7

H298 (kcal/mol) = -17.35
S298 (cal/mol*K) = -33.58
G298 (kcal/mol) = -7.34

! Template reaction: R_Addition_MultipleBond ! Flux pairs: C3H3(309), C8H8(795); C5H5(550), C8H8(795); ! Estimated using average of templates [Ct_Ct;CdsJ=Cdd] + [Ct-H_Ct-Cs;CJ] for rate rule [Ct-H_Ct-Cs;CdsJ=Cdd] C5H5(550)+C3H3(309)=C8H8(795) 9.214e+04 2.054 9.352

1990.

⇔

1,4_Linear_birad_scission

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+13.0	+13.0	+13.0	+13.0

Arrhenius(A=(1e+13,'s^-1'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [RJJ] Multiplied by reaction path degeneracy 2""")

H298 (kcal/mol) = -63.77
S298 (cal/mol*K) = 23.00
G298 (kcal/mol) = -70.63

! Template reaction: 1,4_Linear_birad_scission ! Flux pairs: C8H8(796), C3H3(309); C8H8(796), C5H5(550); ! Exact match found for rate rule [RJJ] ! Multiplied by reaction path degeneracy 2 C8H8(796)=C5H5(550)+C3H3(309) 1.000e+13 0.000 0.000

1991.

⇔

1,4_Linear_birad_scission

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+13.0	+13.0	+13.0	+13.0

Arrhenius(A=(1e+13,'s^-1'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [RJJ] Multiplied by reaction path degeneracy 2""")

H298 (kcal/mol) = -65.39
S298 (cal/mol*K) = 24.45
G298 (kcal/mol) = -72.68

! Template reaction: 1,4_Linear_birad_scission ! Flux pairs: C8H8(797), C3H3(309); C8H8(797), C5H5(550); ! Exact match found for rate rule [RJJ] ! Multiplied by reaction path degeneracy 2 C8H8(797)=C5H5(550)+C3H3(309) 1.000e+13 0.000 0.000

1992.

⇔

R_Recombination

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+7.1	+7.1	+7.1	+7.1

Arrhenius(A=(556926,'m^3/(mol*s)'), n=0.4, Ea=(-2.15476,'kJ/mol'), T0=(1,'K'), comment="""Estimated using average of templates [Cd_rad;Cd_pri_rad] + [Cd_allenic;Cd_rad] for rate rule [Cd_allenic;Cd_pri_rad]""")

H298 (kcal/mol) = -92.91
S298 (cal/mol*K) = -42.20
G298 (kcal/mol) = -80.34

! Template reaction: R_Recombination ! Flux pairs: C3H3(309), C8H8(798); C5H5(550), C8H8(798); ! Estimated using average of templates [Cd_rad;Cd_pri_rad] + [Cd_allenic;Cd_rad] for rate rule [Cd_allenic;Cd_pri_rad] C5H5(550)+C3H3(309)=C8H8(798) 5.569e+11 0.400 -0.515

1993.

⇔

Disproportionation

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+6.1	+6.5	+6.7	+6.9

Arrhenius(A=(3.22368,'m^3/(mol*s)'), n=1.90225, Ea=(-4.73001,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [Y_rad;CH_d_Rrad] for rate rule [Cd_pri_rad;Cd_Cdrad]""")

H298 (kcal/mol) = -75.89
S298 (cal/mol*K) = -7.96
G298 (kcal/mol) = -73.52

! Template reaction: Disproportionation ! Flux pairs: C5H5(550), C5H6(547); C5H5(550), C5H4(689); ! Estimated using template [Y_rad;CH_d_Rrad] for rate rule [Cd_pri_rad;Cd_Cdrad] C5H5(550)+C5H5(550)=C5H4(689)+C5H6(547) 3.224e+06 1.902 -1.131

1994.

⇔

Disproportionation

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+5.9	+6.2	+6.5	+6.7

H298 (kcal/mol) = -42.62
S298 (cal/mol*K) = -3.99
G298 (kcal/mol) = -41.43

! Template reaction: Disproportionation ! Flux pairs: C5H4(693), C5H5(550); C5H6(696), C5H5(550); ! Estimated using template [Cs_rad;CH_d_Rrad] for rate rule [C_rad/H/TwoDe;Cd_Cdrad] ! Multiplied by reaction path degeneracy 2 C5H4(693)+C5H6(696)=C5H5(550)+C5H5(550) 2.277e+06 1.870 -1.110

1995.

⇔

Disproportionation

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+5.9	+6.2	+6.5	+6.7

H298 (kcal/mol) = -40.42
S298 (cal/mol*K) = -5.79
G298 (kcal/mol) = -38.70

! Template reaction: Disproportionation ! Flux pairs: C5H4(693), C5H5(550); C5H6(477), C5H5(550); ! Estimated using template [Cs_rad;CH_d_Rrad] for rate rule [C_rad/H/TwoDe;Cd_Cdrad] ! Multiplied by reaction path degeneracy 2 C5H4(693)+C5H6(477)=C5H5(550)+C5H5(550) 2.277e+06 1.870 -1.110

1996.

⇔

H_Abstraction

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+5.2	+6.0	+6.5	+7.0

Arrhenius(A=(2.15666e-08,'m^3/(mol*s)'), n=4.34, Ea=(-11.506,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [C/H2/TwoDe;Cd_pri_rad] for rate rule [C/H2/TwoDe;Cd_Cd\H\Cs|H2|Cs_pri_rad] Multiplied by reaction path degeneracy 2""")

H298 (kcal/mol) = -35.14
S298 (cal/mol*K) = -2.83
G298 (kcal/mol) = -34.30

! Template reaction: H_Abstraction ! Flux pairs: C5H5(550), C5H4(693); C5H5(550), C5H6(547); ! Estimated using template [C/H2/TwoDe;Cd_pri_rad] for rate rule [C/H2/TwoDe;Cd_Cd\H\Cs|H2|Cs_pri_rad] ! Multiplied by reaction path degeneracy 2 C5H5(550)+C5H5(550)=C5H4(693)+C5H6(547) 2.157e-02 4.340 -2.750

1997.

⇔

H_Abstraction

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+6.8	+6.2	+6.3	+6.4

Arrhenius(A=(1,'cm^3/(mol*s)'), n=3.52, Ea=(-31.2963,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Estimated using an average for rate rule [X_H;Cd_Cd\H\Cs|H2|Cs_pri_rad]""")

H298 (kcal/mol) = -2.20
S298 (cal/mol*K) = 0.42
G298 (kcal/mol) = -2.33

! Template reaction: H_Abstraction ! Flux pairs: C5H5(550), C5H4(694); C5H5(550), C5H6(547); ! Estimated using an average for rate rule [X_H;Cd_Cd\H\Cs|H2|Cs_pri_rad] C5H5(550)+C5H5(550)=C5H4(694)+C5H6(547) 1.000e+00 3.520 -7.480

1998.

⇔

H_Abstraction

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+2.6	+4.7	+5.5	+5.9

H298 (kcal/mol) = -21.50
S298 (cal/mol*K) = -0.72
G298 (kcal/mol) = -21.29

! Template reaction: H_Abstraction ! Flux pairs: C5H4(695), C5H5(550); C5H6(547), C5H5(550); ! Estimated using average of templates [Cd_H;Ct_rad] + [Cd_pri;Y_rad] for rate rule [Cd/H2/NonDeC;Ct_rad/Ct] ! Multiplied by reaction path degeneracy 2 C5H4(695)+C5H6(547)=C5H5(550)+C5H5(550) 9.716e+07 1.441 7.541

1999.

⇔

R_Addition_MultipleBond

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+3.3	+5.1	+5.9	+6.4

Arrhenius(A=(94600,'cm^3/(mol*s)'), n=2.41, Ea=(20.7945,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [Ct-Cs_Ct-H;CdsJ-H]""")

H298 (kcal/mol) = -39.62
S298 (cal/mol*K) = -38.38
G298 (kcal/mol) = -28.18

! Template reaction: R_Addition_MultipleBond ! Flux pairs: C5H5(550), S(799); C5H5(550), S(799); ! Exact match found for rate rule [Ct-Cs_Ct-H;CdsJ-H] C5H5(550)+C5H5(550)=S(799) 9.460e+04 2.410 4.970

2000.

⇔

R_Addition_MultipleBond

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+4.1	+5.6	+6.2	+6.7

Arrhenius(A=(122000,'cm^3/(mol*s)'), n=2.41, Ea=(14.1001,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [Ct-H_Ct-Cs;CdsJ-H]""")

H298 (kcal/mol) = -41.59
S298 (cal/mol*K) = -36.62
G298 (kcal/mol) = -30.68

! Template reaction: R_Addition_MultipleBond ! Flux pairs: C5H5(550), S(800); C5H5(550), S(800); ! Exact match found for rate rule [Ct-H_Ct-Cs;CdsJ-H] C5H5(550)+C5H5(550)=S(800) 1.220e+05 2.410 3.370

2001.

⇔

1,4_Linear_birad_scission

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+13.0	+13.0	+13.0	+13.0

Arrhenius(A=(1e+13,'s^-1'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [RJJ] Multiplied by reaction path degeneracy 2""")

H298 (kcal/mol) = -33.97
S298 (cal/mol*K) = 29.38
G298 (kcal/mol) = -42.73

! Template reaction: 1,4_Linear_birad_scission ! Flux pairs: S(801), C5H5(550); S(801), C5H5(550); ! Exact match found for rate rule [RJJ] ! Multiplied by reaction path degeneracy 2 S(801)=C5H5(550)+C5H5(550) 1.000e+13 0.000 0.000

2002.

⇔

1,4_Linear_birad_scission

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+13.0	+13.0	+13.0	+13.0

Arrhenius(A=(1e+13,'s^-1'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [RJJ] Multiplied by reaction path degeneracy 2""")

H298 (kcal/mol) = -35.94
S298 (cal/mol*K) = 29.76
G298 (kcal/mol) = -44.81

! Template reaction: 1,4_Linear_birad_scission ! Flux pairs: S(802), C5H5(550); S(802), C5H5(550); ! Exact match found for rate rule [RJJ] ! Multiplied by reaction path degeneracy 2 S(802)=C5H5(550)+C5H5(550) 1.000e+13 0.000 0.000

2003.

⇔

1,4_Linear_birad_scission

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+13.0	+13.0	+13.0	+13.0

Arrhenius(A=(1e+13,'s^-1'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [RJJ] Multiplied by reaction path degeneracy 2""")

H298 (kcal/mol) = -37.91
S298 (cal/mol*K) = 32.90
G298 (kcal/mol) = -47.72

! Template reaction: 1,4_Linear_birad_scission ! Flux pairs: S(803), C5H5(550); S(803), C5H5(550); ! Exact match found for rate rule [RJJ] ! Multiplied by reaction path degeneracy 2 S(803)=C5H5(550)+C5H5(550) 1.000e+13 0.000 0.000

2004.

⇔

R_Recombination

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+7.9	+7.9	+7.9	+7.9

Arrhenius(A=(7.23e+13,'cm^3/(mol*s)','+|-',1.2e+13), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), comment="""Exact match found for rate rule [Cd_pri_rad;Cd_pri_rad]""")

H298 (kcal/mol) = -117.15
S298 (cal/mol*K) = -46.62
G298 (kcal/mol) = -103.26

! Template reaction: R_Recombination ! Flux pairs: C5H5(550), S(804); C5H5(550), S(804); ! Exact match found for rate rule [Cd_pri_rad;Cd_pri_rad] C5H5(550)+C5H5(550)=S(804) 7.230e+13 0.000 0.000

2005.

⇔

Intra_R_Add_Exocyclic

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	-5.8	+2.6	+5.4	+6.9

Arrhenius(A=(1.65045e+10,'s^-1'), n=0.239, Ea=(159.032,'kJ/mol'), T0=(1,'K'), comment="""Estimated using average of templates [R5;multiplebond_intra;radadd_intra_cs] + [R5_SS;multiplebond_intra;radadd_intra] for rate rule [R5_SS_T;triplebond_intra_H;radadd_intra_cs2H]""")

H298 (kcal/mol) = 4.53
S298 (cal/mol*K) = -8.20
G298 (kcal/mol) = 6.97

! Template reaction: Intra_R_Add_Exocyclic ! Flux pairs: C5H7(535), C5H7(805); ! Estimated using average of templates [R5;multiplebond_intra;radadd_intra_cs] + [R5_SS;multiplebond_intra;radadd_intra] for rate rule ! [R5_SS_T;triplebond_intra_H;radadd_intra_cs2H] C5H7(535)=C5H7(805) 1.650e+10 0.239 38.009

2006.

⇔

Intra_R_Add_Endocyclic

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+5.8	+8.9	+10.0	+10.5

Arrhenius(A=(3.47e+11,'s^-1'), n=0.15, Ea=(58.576,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [R5_SS_T;triplebond_intra_H;radadd_intra] for rate rule [R5_SS_T;triplebond_intra_H;radadd_intra_cs2H]""")

H298 (kcal/mol) = -13.32
S298 (cal/mol*K) = -9.81
G298 (kcal/mol) = -10.40

! Template reaction: Intra_R_Add_Endocyclic ! Flux pairs: C5H7(535), C5H7(806); ! Estimated using template [R5_SS_T;triplebond_intra_H;radadd_intra] for rate rule [R5_SS_T;triplebond_intra_H;radadd_intra_cs2H] C5H7(535)=C5H7(806) 3.470e+11 0.150 14.000

2007.

⇔

R_Addition_MultipleBond

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+5.7	+6.7	+7.1	+7.4

Arrhenius(A=(1.17e+08,'cm^3/(mol*s)'), n=1.68, Ea=(8.49352,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), comment="""Exact match found for rate rule [Cds-CsH_Cds-HH;HJ]""")

H298 (kcal/mol) = -34.33
S298 (cal/mol*K) = -20.95
G298 (kcal/mol) = -28.08

! Template reaction: R_Addition_MultipleBond ! Flux pairs: C5H6(547), C5H7(535); H(6), C5H7(535); ! Exact match found for rate rule [Cds-CsH_Cds-HH;HJ] C5H6(547)+H(6)=C5H7(535) 1.170e+08 1.680 2.030

2008.

⇔

intra_H_migration

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	-4.5	+4.1	+7.1	+8.7

Arrhenius(A=(718000,'s^-1'), n=2.05, Ea=(151.879,'kJ/mol'), T0=(1,'K'), Tmin=(500,'K'), Tmax=(2000,'K'), comment="""Exact match found for rate rule [R2H_S;C_rad_out_2H;Cs_H_out_H/NonDeC] Multiplied by reaction path degeneracy 2""")

H298 (kcal/mol) = -2.65
S298 (cal/mol*K) = 1.71
G298 (kcal/mol) = -3.16

! Template reaction: intra_H_migration ! Flux pairs: C5H7(535), C5H7(807); ! Exact match found for rate rule [R2H_S;C_rad_out_2H;Cs_H_out_H/NonDeC] ! Multiplied by reaction path degeneracy 2 C5H7(535)=C5H7(807) 7.180e+05 2.050 36.300

2009.

⇔

intra_H_migration

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	-10.1	+1.6	+5.6	+7.7

Arrhenius(A=(6.09e+06,'s^-1'), n=1.96, Ea=(212.547,'kJ/mol'), T0=(1,'K'), comment="""R3H_SS_Cs;C_rad_out_H/OneDe;Cs_H_out_2H from training reaction 11 Exact match found for rate rule [R3H_SS_Cs;C_rad_out_H/OneDe;Cs_H_out_2H] Multiplied by reaction path degeneracy 3""")

H298 (kcal/mol) = 14.10
S298 (cal/mol*K) = 3.87
G298 (kcal/mol) = 12.95

! Template reaction: intra_H_migration ! Flux pairs: C5H7(808), C5H7(535); ! R3H_SS_Cs;C_rad_out_H/OneDe;Cs_H_out_2H from training reaction 11 ! Exact match found for rate rule [R3H_SS_Cs;C_rad_out_H/OneDe;Cs_H_out_2H] ! Multiplied by reaction path degeneracy 3 C5H7(808)=C5H7(535) 6.090e+06 1.960 50.800

2010.

⇔

intra_H_migration

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+2.2	+5.9	+7.2	+7.8

Arrhenius(A=(1.12872e+11,'s^-1'), n=-0.408796, Ea=(74.543,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [R5H_RSSR;Y_rad_out;Cs_H_out_2H] for rate rule [R5H_TSSS;Ct_rad_out;Cs_H_out_2H] Multiplied by reaction path degeneracy 3""")

H298 (kcal/mol) = -31.60
S298 (cal/mol*K) = 1.31
G298 (kcal/mol) = -31.99

! Template reaction: intra_H_migration ! Flux pairs: C5H7(809), C5H7(535); ! Estimated using template [R5H_RSSR;Y_rad_out;Cs_H_out_2H] for rate rule [R5H_TSSS;Ct_rad_out;Cs_H_out_2H] ! Multiplied by reaction path degeneracy 3 C5H7(809)=C5H7(535) 1.129e+11 -0.409 17.816

2011.

⇔

R_Recombination

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+7.6	+7.6	+7.6	+7.6

H298 (kcal/mol) = -75.55
S298 (cal/mol*K) = -39.07
G298 (kcal/mol) = -63.91

! Template reaction: R_Recombination ! Flux pairs: C3H3(309), C5H7(535); C2H4(9), C5H7(535); ! Estimated using template [C_pri_rad;Y_rad] for rate rule [C_rad/H2/Ct;Y_rad] ! Multiplied by reaction path degeneracy 2 C2H4(9)+C3H3(309)=C5H7(535) 7.768e+12 0.218 -0.238

2012.

⇔

R_Recombination

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+7.3	+7.3	+7.3	+7.3

Arrhenius(A=(1.14178e+07,'m^3/(mol*s)'), n=0.0622222, Ea=(-1.02276,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [Y_rad;H_rad]""")

H298 (kcal/mol) = -98.45
S298 (cal/mol*K) = -32.55
G298 (kcal/mol) = -88.75

! Template reaction: R_Recombination ! Flux pairs: C5H6(810), C5H7(535); H(6), C5H7(535); ! Estimated using an average for rate rule [Y_rad;H_rad] C5H6(810)+H(6)=C5H7(535) 1.142e+13 0.062 -0.244

2013.

⇔

R_Recombination

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+7.7	+7.7	+7.7	+7.7

Arrhenius(A=(1.17758e+07,'m^3/(mol*s)'), n=0.19425, Ea=(-1.17047,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [Y_rad;C_rad/H2/Cs] for rate rule [Ct_rad/Ct;C_rad/H2/Cs] Multiplied by reaction path degeneracy 2""")

H298 (kcal/mol) = -123.50
S298 (cal/mol*K) = -40.43
G298 (kcal/mol) = -111.46

! Template reaction: R_Recombination ! Flux pairs: C2H(31), C5H7(535); C3H6(21), C5H7(535); ! Estimated using template [Y_rad;C_rad/H2/Cs] for rate rule [Ct_rad/Ct;C_rad/H2/Cs] ! Multiplied by reaction path degeneracy 2 C2H(31)+C3H6(21)=C5H7(535) 1.178e+13 0.194 -0.280

2014.

⇔

R_Recombination

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+7.9	+8.0	+8.0	+8.0

H298 (kcal/mol) = -87.00
S298 (cal/mol*K) = -26.97
G298 (kcal/mol) = -78.96

! Template reaction: R_Recombination ! Flux pairs: C5H6(811), C5H7(535); H(6), C5H7(535); ! Estimated using template [C_rad/H/OneDeC;H_rad] for rate rule [C_rad/H/CtCs;H_rad] C5H6(811)+H(6)=C5H7(535) 2.920e+13 0.180 0.124

2015.

⇔

R_Recombination

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+8.3	+8.3	+8.3	+8.3

Arrhenius(A=(1.81e+14,'cm^3/(mol*s)','*|/',3), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""Exact match found for rate rule [H_rad;Ct_rad/Ct]""")

H298 (kcal/mol) = -132.70
S298 (cal/mol*K) = -29.53
G298 (kcal/mol) = -123.90

! Template reaction: R_Recombination ! Flux pairs: H(6), C5H7(535); C5H6(812), C5H7(535); ! Exact match found for rate rule [H_rad;Ct_rad/Ct] C5H6(812)+H(6)=C5H7(535) 1.810e+14 0.000 0.000

2016.

⇔

Disproportionation

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+5.6	+5.9	+6.2	+6.4

Arrhenius(A=(1.13842,'m^3/(mol*s)'), n=1.87, Ea=(-4.64424,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [Cs_rad;CH_d_Rrad] for rate rule [C_rad/H2/Cs;Cd_Cdrad]""")

H298 (kcal/mol) = -68.43
S298 (cal/mol*K) = -10.21
G298 (kcal/mol) = -65.39

! Template reaction: Disproportionation ! Flux pairs: C2H5(5), ethane(1); C5H8(813), C5H7(535); ! Estimated using template [Cs_rad;CH_d_Rrad] for rate rule [C_rad/H2/Cs;Cd_Cdrad] C5H8(813)+C2H5(5)=C5H7(535)+ethane(1) 1.138e+06 1.870 -1.110

2017.

⇔

Disproportionation

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+5.9	+6.2	+6.5	+6.7

H298 (kcal/mol) = -66.23
S298 (cal/mol*K) = -10.63
G298 (kcal/mol) = -63.07

! Template reaction: Disproportionation ! Flux pairs: C2H5(5), ethane(1); C5H8(471), C5H7(535); ! Estimated using template [Cs_rad;CH_d_Rrad] for rate rule [C_rad/H2/Cs;Cd_Cdrad] ! Multiplied by reaction path degeneracy 2 C5H8(471)+C2H5(5)=C5H7(535)+ethane(1) 2.277e+06 1.870 -1.110

2018.

⇔

H_Abstraction

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+0.1	+3.4	+4.9	+5.9

H298 (kcal/mol) = -0.00
S298 (cal/mol*K) = 1.38
G298 (kcal/mol) = -0.41

! Template reaction: H_Abstraction ! Flux pairs: ethane(1), C2H5(5); C5H7(535), C5H8(532); ! Estimated using an average for rate rule [C/H3/Cs\H3;C_rad/H2/Cs] ! Multiplied by reaction path degeneracy 6 C5H7(535)+ethane(1)=C5H8(532)+C2H5(5) 1.926e-05 5.280 7.780

2019.

⇔

Disproportionation

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+6.5	+6.4	+6.3	+6.3

H298 (kcal/mol) = -70.48
S298 (cal/mol*K) = -8.37
G298 (kcal/mol) = -67.99

! Template reaction: Disproportionation ! Flux pairs: CH3(4), C(3); C5H7(535), C5H6(547); ! Exact match found for rate rule [C_methyl;C/H2/Nd_Csrad] ! Multiplied by reaction path degeneracy 2 C5H7(535)+CH3(4)=C5H6(547)+C(3) 2.300e+13 -0.320 0.000

2020.

⇔

Disproportionation

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+6.7	+6.9	+7.1	+7.3

Arrhenius(A=(170,'m^3/(mol*s)'), n=1.5, Ea=(-3.72376,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [Y_1centerbirad;CH_d_Rrad] for rate rule [CH2_triplet;Cd_Cdrad]""")

H298 (kcal/mol) = -78.10
S298 (cal/mol*K) = -5.69
G298 (kcal/mol) = -76.41

! Template reaction: Disproportionation ! Flux pairs: CH2(7), CH3(4); C5H8(813), C5H7(535); ! Estimated using template [Y_1centerbirad;CH_d_Rrad] for rate rule [CH2_triplet;Cd_Cdrad] C5H8(813)+CH2(7)=C5H7(535)+CH3(4) 1.700e+08 1.500 -0.890

2021.

⇔

Disproportionation

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+7.0	+7.2	+7.4	+7.6

H298 (kcal/mol) = -75.90
S298 (cal/mol*K) = -6.11
G298 (kcal/mol) = -74.08

! Template reaction: Disproportionation ! Flux pairs: CH2(7), CH3(4); C5H8(471), C5H7(535); ! Estimated using template [Y_1centerbirad;CH_d_Rrad] for rate rule [CH2_triplet;Cd_Cdrad] ! Multiplied by reaction path degeneracy 2 CH2(7)+C5H8(471)=C5H7(535)+CH3(4) 3.400e+08 1.500 -0.890

2022.

⇔

H_Abstraction

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+1.6	+3.8	+4.9	+5.7

Arrhenius(A=(9.33e-11,'m^3/(mol*s)'), n=4.87, Ea=(14.644,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [C/H3/Cs\H2\Cs;Y_rad_birad_trirad_quadrad] for rate rule [C/H3/Cs\H2\Cs;CH2_triplet] Multiplied by reaction path degeneracy 3""")

H298 (kcal/mol) = -9.67
S298 (cal/mol*K) = 3.15
G298 (kcal/mol) = -10.61

! Template reaction: H_Abstraction ! Flux pairs: CH2(7), CH3(4); C5H8(532), C5H7(535); ! Estimated using template [C/H3/Cs\H2\Cs;Y_rad_birad_trirad_quadrad] for rate rule [C/H3/Cs\H2\Cs;CH2_triplet] ! Multiplied by reaction path degeneracy 3 C5H8(532)+CH2(7)=C5H7(535)+CH3(4) 9.330e-05 4.870 3.500

2023.

⇔

H_Abstraction

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+2.3	+4.4	+5.5	+6.2

Arrhenius(A=(0.01694,'cm^3/(mol*s)'), n=4.34, Ea=(15.4808,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [C/H2/CtCs;C_methyl] Multiplied by reaction path degeneracy 2""")

H298 (kcal/mol) = -17.81
S298 (cal/mol*K) = -2.35
G298 (kcal/mol) = -17.11

! Template reaction: H_Abstraction ! Flux pairs: CH3(4), C(3); C5H7(535), C5H6(811); ! Exact match found for rate rule [C/H2/CtCs;C_methyl] ! Multiplied by reaction path degeneracy 2 C5H7(535)+CH3(4)=C5H6(811)+C(3) 1.694e-02 4.340 3.700

2024.

⇔

H_Abstraction

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+6.0	+6.1	+6.2	+6.2

H298 (kcal/mol) = -27.89
S298 (cal/mol*K) = -0.21
G298 (kcal/mol) = -27.83

! Template reaction: H_Abstraction ! Flux pairs: C(3), CH3(4); C5H6(812), C5H7(535); ! Estimated using template [C_methane;Ct_rad] for rate rule [C_methane;Ct_rad/Ct] ! Multiplied by reaction path degeneracy 4 C5H6(812)+C(3)=C5H7(535)+CH3(4) 1.812e+12 0.000 0.500

2025.

⇔

R_Addition_MultipleBond

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+1.8	+4.4	+5.5	+6.1

Arrhenius(A=(138000,'cm^3/(mol*s)'), n=2.41, Ea=(36.8192,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [Ct-Cs_Ct-H;CsJ-HHH]""")

H298 (kcal/mol) = -23.91
S298 (cal/mol*K) = -33.39
G298 (kcal/mol) = -13.95

! Template reaction: R_Addition_MultipleBond ! Flux pairs: CH3(4), C6H10(814); C5H7(535), C6H10(814); ! Exact match found for rate rule [Ct-Cs_Ct-H;CsJ-HHH] C5H7(535)+CH3(4)=C6H10(814) 1.380e+05 2.410 8.800

2026.

⇔

R_Addition_MultipleBond

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+2.6	+4.9	+5.9	+6.4

Arrhenius(A=(178000,'cm^3/(mol*s)'), n=2.41, Ea=(30.1248,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [Ct-H_Ct-Cs;CsJ-HHH]""")

H298 (kcal/mol) = -25.53
S298 (cal/mol*K) = -31.94
G298 (kcal/mol) = -16.01

! Template reaction: R_Addition_MultipleBond ! Flux pairs: CH3(4), C6H10(815); C5H7(535), C6H10(815); ! Exact match found for rate rule [Ct-H_Ct-Cs;CsJ-HHH] C5H7(535)+CH3(4)=C6H10(815) 1.780e+05 2.410 7.200

2027.

⇔

R_Recombination

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+7.5	+7.5	+7.5	+7.5

Arrhenius(A=(3.37e+13,'cm^3/(mol*s)','*|/',2), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), comment="""Exact match found for rate rule [C_methyl;C_rad/H2/Cs]""")

H298 (kcal/mol) = -88.82
S298 (cal/mol*K) = -40.37
G298 (kcal/mol) = -76.79

! Template reaction: R_Recombination ! Flux pairs: CH3(4), C6H10(542); C5H7(535), C6H10(542); ! Exact match found for rate rule [C_methyl;C_rad/H2/Cs] C5H7(535)+CH3(4)=C6H10(542) 3.370e+13 0.000 0.000

2028.

⇔

Disproportionation

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+6.5	+6.5	+6.5	+6.5

H298 (kcal/mol) = -66.77
S298 (cal/mol*K) = -11.27
G298 (kcal/mol) = -63.42

! Template reaction: Disproportionation ! Flux pairs: C2H5(5), ethane(1); C5H7(535), C5H6(547); ! Exact match found for rate rule [C_rad/H2/Cs;C/H2/Nd_Csrad] ! Multiplied by reaction path degeneracy 2 C5H7(535)+C2H5(5)=C5H6(547)+ethane(1) 2.900e+12 0.000 0.000

2029.

⇔

Disproportionation

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+6.9	+6.8	+6.7	+6.7

H298 (kcal/mol) = -65.07
S298 (cal/mol*K) = -10.82
G298 (kcal/mol) = -61.85

! Template reaction: Disproportionation ! Flux pairs: C2H5(5), C2H4(8); C5H7(535), C5H8(532); ! Exact match found for rate rule [C_rad/H2/Cs;Cmethyl_Csrad] ! Multiplied by reaction path degeneracy 3 C5H7(535)+C2H5(5)=C5H8(532)+C2H4(8) 6.900e+13 -0.350 0.000

2030.

⇔

Disproportionation

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+5.5	+5.8	+6.0	+6.1

H298 (kcal/mol) = -68.43
S298 (cal/mol*K) = -7.46
G298 (kcal/mol) = -66.21

! Template reaction: Disproportionation ! Flux pairs: C2H4(9), C2H5(5); C5H8(813), C5H7(535); ! Estimated using average of templates [Y_rad_birad_trirad_quadrad;Cd_Cdrad] + [Y_rad;CH_d_Rrad] for rate rule [Y_rad;Cd_Cdrad] ! Multiplied by reaction path degeneracy 2 C5H8(813)+C2H4(9)=C5H7(535)+C2H5(5) 1.295e+11 0.321 1.090

2031.

⇔

Disproportionation

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+5.8	+6.1	+6.3	+6.4

H298 (kcal/mol) = -66.23
S298 (cal/mol*K) = -7.88
G298 (kcal/mol) = -63.89

! Template reaction: Disproportionation ! Flux pairs: C2H4(9), C2H5(5); C5H8(471), C5H7(535); ! Estimated using average of templates [Y_rad_birad_trirad_quadrad;Cd_Cdrad] + [Y_rad;CH_d_Rrad] for rate rule [Y_rad;Cd_Cdrad] ! Multiplied by reaction path degeneracy 4 C2H4(9)+C5H8(471)=C5H7(535)+C2H5(5) 2.589e+11 0.321 1.090

2032.

⇔

H_Abstraction

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+1.3	+3.5	+4.5	+5.2

Arrhenius(A=(0.00195,'cm^3/(mol*s)'), n=4.34, Ea=(16.3176,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Estimated using template [C/H2/CtCs;C_rad/H2/Cs] for rate rule [C/H2/CtCs;C_rad/H2/Cs\H3] Multiplied by reaction path degeneracy 2""")

H298 (kcal/mol) = -14.10
S298 (cal/mol*K) = -5.24
G298 (kcal/mol) = -12.54

! Template reaction: H_Abstraction ! Flux pairs: C2H5(5), ethane(1); C5H7(535), C5H6(811); ! Estimated using template [C/H2/CtCs;C_rad/H2/Cs] for rate rule [C/H2/CtCs;C_rad/H2/Cs\H3] ! Multiplied by reaction path degeneracy 2 C5H7(535)+C2H5(5)=C5H6(811)+ethane(1) 1.950e-03 4.340 3.900

2033.

⇔

H_Abstraction

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+6.6	+6.6	+6.6	+6.6

H298 (kcal/mol) = -31.60
S298 (cal/mol*K) = 2.68
G298 (kcal/mol) = -32.40

! Template reaction: H_Abstraction ! Flux pairs: ethane(1), C2H5(5); C5H6(812), C5H7(535); ! Estimated using template [C/H3/Cs;Ct_rad] for rate rule [C/H3/Cs\H3;Ct_rad/Ct] ! Multiplied by reaction path degeneracy 6 C5H6(812)+ethane(1)=C5H7(535)+C2H5(5) 3.612e+12 0.000 0.000

2034.

⇔

R_Addition_MultipleBond

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+1.1	+3.6	+4.6	+5.2

Arrhenius(A=(14000,'cm^3/(mol*s)'), n=2.41, Ea=(34.4343,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [Ct-Cs_Ct-H;CsJ-CsHH]""")

H298 (kcal/mol) = -22.37
S298 (cal/mol*K) = -37.09
G298 (kcal/mol) = -11.32

! Template reaction: R_Addition_MultipleBond ! Flux pairs: C2H5(5), C7H12(816); C5H7(535), C7H12(816); ! Exact match found for rate rule [Ct-Cs_Ct-H;CsJ-CsHH] C5H7(535)+C2H5(5)=C7H12(816) 1.400e+04 2.410 8.230

2035.

⇔

R_Addition_MultipleBond

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+1.9	+4.0	+4.9	+5.5

Arrhenius(A=(18100,'cm^3/(mol*s)'), n=2.41, Ea=(27.7399,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [Ct-H_Ct-Cs;CsJ-CsHH]""")

H298 (kcal/mol) = -23.99
S298 (cal/mol*K) = -35.64
G298 (kcal/mol) = -13.37

! Template reaction: R_Addition_MultipleBond ! Flux pairs: C2H5(5), C7H12(817); C5H7(535), C7H12(817); ! Exact match found for rate rule [Ct-H_Ct-Cs;CsJ-CsHH] C5H7(535)+C2H5(5)=C7H12(817) 1.810e+04 2.410 6.630

2036.

⇔

R_Recombination

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+7.1	+7.1	+7.1	+7.1

Arrhenius(A=(1.15e+13,'cm^3/(mol*s)','*|/',2), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1200,'K'), comment="""Exact match found for rate rule [C_rad/H2/Cs;C_rad/H2/Cs]""")

H298 (kcal/mol) = -87.45
S298 (cal/mol*K) = -44.45
G298 (kcal/mol) = -74.21

! Template reaction: R_Recombination ! Flux pairs: C2H5(5), C7H12(818); C5H7(535), C7H12(818); ! Exact match found for rate rule [C_rad/H2/Cs;C_rad/H2/Cs] C5H7(535)+C2H5(5)=C7H12(818) 1.150e+13 0.000 0.000

2037.

⇔

Disproportionation

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+5.6	+5.9	+6.2	+6.4

Arrhenius(A=(1.13842,'m^3/(mol*s)'), n=1.87, Ea=(-4.64424,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [C_methyl;CH_d_Rrad] for rate rule [C_methyl;Cd_Cdrad]""")

H298 (kcal/mol) = -72.14
S298 (cal/mol*K) = -7.32
G298 (kcal/mol) = -69.96

! Template reaction: Disproportionation ! Flux pairs: CH3(4), C(3); C5H8(813), C5H7(535); ! Estimated using template [C_methyl;CH_d_Rrad] for rate rule [C_methyl;Cd_Cdrad] C5H8(813)+CH3(4)=C5H7(535)+C(3) 1.138e+06 1.870 -1.110

2038.

⇔

Disproportionation

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+5.9	+6.2	+6.5	+6.7

H298 (kcal/mol) = -69.94
S298 (cal/mol*K) = -7.74
G298 (kcal/mol) = -67.64

! Template reaction: Disproportionation ! Flux pairs: CH3(4), C(3); C5H8(471), C5H7(535); ! Estimated using template [C_methyl;CH_d_Rrad] for rate rule [C_methyl;Cd_Cdrad] ! Multiplied by reaction path degeneracy 2 C5H8(471)+CH3(4)=C5H7(535)+C(3) 2.277e+06 1.870 -1.110

2039.

⇔

H_Abstraction

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	-1.4	+2.6	+4.3	+5.2

H298 (kcal/mol) = 3.71
S298 (cal/mol*K) = -1.52
G298 (kcal/mol) = 4.16

! Template reaction: H_Abstraction ! Flux pairs: C(3), CH3(4); C5H7(535), C5H8(532); ! Exact match found for rate rule [C_methane;C_rad/H2/Cs] ! Multiplied by reaction path degeneracy 4 C5H7(535)+C(3)=C5H8(532)+CH3(4) 8.640e-02 4.140 12.560

2040.

⇔

Disproportionation

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+6.9	+6.9	+6.9	+6.9

H298 (kcal/mol) = -69.88
S298 (cal/mol*K) = -2.66
G298 (kcal/mol) = -69.09

! Template reaction: Disproportionation ! Flux pairs: H(6), H2(12); C5H7(535), C5H6(547); ! Exact match found for rate rule [H_rad;C/H2/Nd_Csrad] ! Multiplied by reaction path degeneracy 4 C5H7(535)+H(6)=C5H6(547)+H2(12) 7.240e+12 0.000 0.000

2041.

⇔

H_Abstraction

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+4.9	+6.5	+7.4	+8.0

Arrhenius(A=(0.716,'cm^3/(mol*s)'), n=4.34, Ea=(6.6944,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [C/H2/CtCs;H_rad] Multiplied by reaction path degeneracy 2""")

H298 (kcal/mol) = -17.21
S298 (cal/mol*K) = 3.36
G298 (kcal/mol) = -18.21

! Template reaction: H_Abstraction ! Flux pairs: H(6), H2(12); C5H7(535), C5H6(811); ! Exact match found for rate rule [C/H2/CtCs;H_rad] ! Multiplied by reaction path degeneracy 2 C5H7(535)+H(6)=C5H6(811)+H2(12) 7.160e-01 4.340 1.600

2042.

⇔

H_Abstraction

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+6.1	+6.6	+6.7	+6.8

H298 (kcal/mol) = -28.49
S298 (cal/mol*K) = -5.92
G298 (kcal/mol) = -26.73

! Template reaction: H_Abstraction ! Flux pairs: H2(12), H(6); C5H6(812), C5H7(535); ! Estimated using template [H2;Ct_rad] for rate rule [H2;Ct_rad/Ct] ! Multiplied by reaction path degeneracy 2 C5H6(812)+H2(12)=C5H7(535)+H(6) 1.080e+13 0.000 2.170

2043.

⇔

R_Addition_MultipleBond

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+5.8	+7.0	+7.6	+7.9

Arrhenius(A=(6.92e+08,'cm^3/(mol*s)'), n=1.64, Ea=(14.2256,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [Ct-Cs_Ct-H;HJ]""")

H298 (kcal/mol) = -32.67
S298 (cal/mol*K) = -22.00
G298 (kcal/mol) = -26.11

! Template reaction: R_Addition_MultipleBond ! Flux pairs: H(6), C5H8(813); C5H7(535), C5H8(813); ! Exact match found for rate rule [Ct-Cs_Ct-H;HJ] C5H7(535)+H(6)=C5H8(813) 6.920e+08 1.640 3.400

2044.

⇔

R_Addition_MultipleBond

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+6.2	+7.4	+7.9	+8.2

Arrhenius(A=(1.5e+09,'cm^3/(mol*s)'), n=1.64, Ea=(13.0959,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [Ct-H_Ct-Cs;HJ]""")

H298 (kcal/mol) = -34.87
S298 (cal/mol*K) = -21.58
G298 (kcal/mol) = -28.44

! Template reaction: R_Addition_MultipleBond ! Flux pairs: H(6), C5H8(471); C5H7(535), C5H8(471); ! Exact match found for rate rule [Ct-H_Ct-Cs;HJ] C5H7(535)+H(6)=C5H8(471) 1.500e+09 1.640 3.130

2045.

⇔

R_Recombination

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+8.0	+8.0	+8.0	+8.0

Arrhenius(A=(1e+14,'cm^3/(mol*s)','+|-',1e+13), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), comment="""Exact match found for rate rule [H_rad;C_rad/H2/Cs]""")

H298 (kcal/mol) = -101.10
S298 (cal/mol*K) = -30.83
G298 (kcal/mol) = -91.91

! Template reaction: R_Recombination ! Flux pairs: H(6), C5H8(532); C5H7(535), C5H8(532); ! Exact match found for rate rule [H_rad;C_rad/H2/Cs] C5H7(535)+H(6)=C5H8(532) 1.000e+14 0.000 0.000

2046.

⇔

Disproportionation

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+6.1	+6.5	+6.7	+6.9

Arrhenius(A=(3.22368,'m^3/(mol*s)'), n=1.90225, Ea=(-4.73001,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [Y_rad;CH_d_Rrad] for rate rule [Cd_pri_rad;Cd_Cdrad]""")

H298 (kcal/mol) = -78.53
S298 (cal/mol*K) = -9.56
G298 (kcal/mol) = -75.68

! Template reaction: Disproportionation ! Flux pairs: C2H3(13), C5H7(535); C5H8(813), C2H4(8); ! Estimated using template [Y_rad;CH_d_Rrad] for rate rule [Cd_pri_rad;Cd_Cdrad] C5H8(813)+C2H3(13)=C5H7(535)+C2H4(8) 3.224e+06 1.902 -1.131

2047.

⇔

Disproportionation

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+6.4	+6.8	+7.0	+7.2

H298 (kcal/mol) = -76.33
S298 (cal/mol*K) = -9.98
G298 (kcal/mol) = -73.36

! Template reaction: Disproportionation ! Flux pairs: C2H3(13), C5H7(535); C5H8(471), C2H4(8); ! Estimated using template [Y_rad;CH_d_Rrad] for rate rule [Cd_pri_rad;Cd_Cdrad] ! Multiplied by reaction path degeneracy 2 C2H3(13)+C5H8(471)=C5H7(535)+C2H4(8) 6.447e+06 1.902 -1.131

2048.

⇔

Disproportionation

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+6.7	+6.6	+6.6	+6.6

H298 (kcal/mol) = -62.42
S298 (cal/mol*K) = -12.53
G298 (kcal/mol) = -58.69

! Template reaction: Disproportionation ! Flux pairs: C5H6(810), C5H7(535); C2H5(5), C2H4(8); ! Estimated using an average for rate rule [Y_rad;Cmethyl_Csrad] ! Multiplied by reaction path degeneracy 3 C5H6(810)+C2H5(5)=C5H7(535)+C2H4(8) 1.668e+13 -0.192 -0.001

2049.

⇔

Disproportionation

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+6.2	+6.1	+6.0	+6.0

H298 (kcal/mol) = -50.97
S298 (cal/mol*K) = -6.95
G298 (kcal/mol) = -48.90

! Template reaction: Disproportionation ! Flux pairs: C5H6(811), C5H7(535); C2H5(5), C2H4(8); ! Estimated using average of templates [C_sec_rad;Cmethyl_Csrad] + [C_rad/H/OneDeC;XH_s_Rrad] for rate rule [C_rad/H/OneDeC;Cmethyl_Csrad] ! Multiplied by reaction path degeneracy 3 C5H6(811)+C2H5(5)=C5H7(535)+C2H4(8) 2.356e+12 -0.117 -0.275

2050.

⇔

H_Abstraction

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+1.5	+3.7	+4.8	+5.5

Arrhenius(A=(2.24459e-10,'m^3/(mol*s)'), n=4.71, Ea=(14.644,'kJ/mol'), T0=(1,'K'), comment="""Estimated using average of templates [C/H3/Cs;Cd_Cd\H2_pri_rad] + [C/H3/Cs\H2\Cs;Cd_rad] for rate rule [C/H3/Cs\H2\Cs;Cd_Cd\H2_pri_rad] Multiplied by reaction path degeneracy 3""")

H298 (kcal/mol) = -10.10
S298 (cal/mol*K) = -0.73
G298 (kcal/mol) = -9.88

! Template reaction: H_Abstraction ! Flux pairs: C2H3(13), C2H4(8); C5H8(532), C5H7(535); ! Estimated using average of templates [C/H3/Cs;Cd_Cd\H2_pri_rad] + [C/H3/Cs\H2\Cs;Cd_rad] for rate rule [C/H3/Cs\H2\Cs;Cd_Cd\H2_pri_rad] ! Multiplied by reaction path degeneracy 3 C5H8(532)+C2H3(13)=C5H7(535)+C2H4(8) 2.245e-04 4.710 3.500

2051.

⇔

R_Addition_MultipleBond

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+1.8	+3.7	+4.6	+5.1

H298 (kcal/mol) = -22.38
S298 (cal/mol*K) = -33.63
G298 (kcal/mol) = -12.36

! Template reaction: R_Addition_MultipleBond ! Flux pairs: C2H4(8), C7H11(819); C5H7(535), C7H11(819); ! Exact match found for rate rule [Cds-HH_Cds-HH;CsJ-CsHH] ! Multiplied by reaction path degeneracy 2 C5H7(535)+C2H4(8)=C7H11(819) 3.980e+03 2.440 5.370

2052.

⇔

1,4_Linear_birad_scission

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+13.0	+13.0	+13.0	+13.0

Arrhenius(A=(1e+13,'s^-1'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [RJJ] Multiplied by reaction path degeneracy 2""")

H298 (kcal/mol) = -41.08
S298 (cal/mol*K) = 24.82
G298 (kcal/mol) = -48.48

! Template reaction: 1,4_Linear_birad_scission ! Flux pairs: C7H11(820), C2H4(8); C7H11(820), C5H7(535); ! Exact match found for rate rule [RJJ] ! Multiplied by reaction path degeneracy 2 C7H11(820)=C5H7(535)+C2H4(8) 1.000e+13 0.000 0.000

2053.

⇔

1,4_Linear_birad_scission

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+13.0	+13.0	+13.0	+13.0

Arrhenius(A=(1e+13,'s^-1'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [RJJ] Multiplied by reaction path degeneracy 2""")

H298 (kcal/mol) = -42.70
S298 (cal/mol*K) = 26.27
G298 (kcal/mol) = -50.53

! Template reaction: 1,4_Linear_birad_scission ! Flux pairs: C7H11(821), C2H4(8); C7H11(821), C5H7(535); ! Exact match found for rate rule [RJJ] ! Multiplied by reaction path degeneracy 2 C7H11(821)=C5H7(535)+C2H4(8) 1.000e+13 0.000 0.000

2054.

⇔

Disproportionation

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+7.3	+7.5	+7.7	+7.9

H298 (kcal/mol) = -71.54
S298 (cal/mol*K) = -1.61
G298 (kcal/mol) = -71.06

! Template reaction: Disproportionation ! Flux pairs: H(6), H2(12); C5H8(813), C5H7(535); ! Estimated using template [H_rad;CH_d_Rrad] for rate rule [H_rad;Cd_Cdrad] ! Multiplied by reaction path degeneracy 2 C5H8(813)+H(6)=C5H7(535)+H2(12) 6.788e+08 1.500 -0.890

2055.

⇔

Disproportionation

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+7.6	+7.8	+8.0	+8.2

H298 (kcal/mol) = -69.34
S298 (cal/mol*K) = -2.03
G298 (kcal/mol) = -68.74

! Template reaction: Disproportionation ! Flux pairs: H(6), H2(12); C5H8(471), C5H7(535); ! Estimated using template [H_rad;CH_d_Rrad] for rate rule [H_rad;Cd_Cdrad] ! Multiplied by reaction path degeneracy 4 C5H8(471)+H(6)=C5H7(535)+H2(12) 1.358e+09 1.500 -0.890

2056.

⇔

H_Abstraction

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	-0.6	+2.6	+4.1	+4.9

H298 (kcal/mol) = 3.11
S298 (cal/mol*K) = -7.23
G298 (kcal/mol) = 5.26

! Template reaction: H_Abstraction ! Flux pairs: H2(12), H(6); C5H7(535), C5H8(532); ! Exact match found for rate rule [H2;C_rad/H2/Cs] ! Multiplied by reaction path degeneracy 2 C5H7(535)+H2(12)=C5H8(532)+H(6) 3.840e-03 4.340 9.000

2057.

⇔

Disproportionation

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+6.5	+6.5	+6.5	+6.5

H298 (kcal/mol) = -66.77
S298 (cal/mol*K) = -11.27
G298 (kcal/mol) = -63.42

! Template reaction: Disproportionation ! Flux pairs: C3H7(14), CCC(10); C5H7(535), C5H6(547); ! Exact match found for rate rule [C_rad/H2/Cs;C/H2/Nd_Csrad] ! Multiplied by reaction path degeneracy 2 C5H7(535)+C3H7(14)=C5H6(547)+CCC(10) 2.900e+12 0.000 0.000

2058.

⇔

Disproportionation

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+6.5	+6.5	+6.5	+6.5

H298 (kcal/mol) = -68.01
S298 (cal/mol*K) = -8.90
G298 (kcal/mol) = -65.36

! Template reaction: Disproportionation ! Flux pairs: C3H7(14), C3H6(18); C5H7(535), C5H8(532); ! Exact match found for rate rule [C_rad/H2/Cs;C/H2/Nd_Csrad] ! Multiplied by reaction path degeneracy 2 C5H7(535)+C3H7(14)=C5H8(532)+C3H6(18) 2.900e+12 0.000 0.000

2059.

⇔

Disproportionation

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+5.2	+5.5	+5.7	+5.8

H298 (kcal/mol) = -65.78
S298 (cal/mol*K) = -9.93
G298 (kcal/mol) = -62.82

! Template reaction: Disproportionation ! Flux pairs: C3H6(20), C3H7(14); C5H8(813), C5H7(535); ! Estimated using average of templates [Y_rad_birad_trirad_quadrad;Cd_Cdrad] + [Y_rad;CH_d_Rrad] for rate rule [Y_rad;Cd_Cdrad] C5H8(813)+C3H6(20)=C5H7(535)+C3H7(14) 6.474e+10 0.321 1.090

2060.

⇔

Disproportionation

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+5.5	+5.8	+6.0	+6.1

H298 (kcal/mol) = -63.58
S298 (cal/mol*K) = -10.35
G298 (kcal/mol) = -60.50

! Template reaction: Disproportionation ! Flux pairs: C3H6(20), C3H7(14); C5H8(471), C5H7(535); ! Estimated using average of templates [Y_rad_birad_trirad_quadrad;Cd_Cdrad] + [Y_rad;CH_d_Rrad] for rate rule [Y_rad;Cd_Cdrad] ! Multiplied by reaction path degeneracy 2 C3H6(20)+C5H8(471)=C5H7(535)+C3H7(14) 1.295e+11 0.321 1.090

2061.

⇔

Disproportionation

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+5.9	+6.2	+6.5	+6.7

H298 (kcal/mol) = -68.43
S298 (cal/mol*K) = -7.46
G298 (kcal/mol) = -66.21

! Template reaction: Disproportionation ! Flux pairs: C3H6(21), C3H7(14); C5H8(813), C5H7(535); ! Estimated using template [Cs_rad;CH_d_Rrad] for rate rule [C_rad/H2/Cs;Cd_Cdrad] ! Multiplied by reaction path degeneracy 2 C5H8(813)+C3H6(21)=C5H7(535)+C3H7(14) 2.277e+06 1.870 -1.110

2062.

⇔

Disproportionation

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+6.2	+6.5	+6.8	+7.0

H298 (kcal/mol) = -66.23
S298 (cal/mol*K) = -7.88
G298 (kcal/mol) = -63.89

! Template reaction: Disproportionation ! Flux pairs: C3H6(21), C3H7(14); C5H8(471), C5H7(535); ! Estimated using template [Cs_rad;CH_d_Rrad] for rate rule [C_rad/H2/Cs;Cd_Cdrad] ! Multiplied by reaction path degeneracy 4 C3H6(21)+C5H8(471)=C5H7(535)+C3H7(14) 4.554e+06 1.870 -1.110

2063.

⇔

H_Abstraction

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	-0.9	+2.5	+3.9	+4.8

H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = -1.38
G298 (kcal/mol) = 0.41

! Template reaction: H_Abstraction ! Flux pairs: C3H7(14), C3H6(21); C5H7(535), C5H8(532); ! Exact match found for rate rule [C/H3/Cs;C_rad/H2/Cs] ! Multiplied by reaction path degeneracy 3 C5H7(535)+C3H7(14)=C5H8(532)+C3H6(21) 2.760e-03 4.340 9.200

2064.

⇔

H_Abstraction

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+1.3	+3.5	+4.5	+5.2

Arrhenius(A=(0.00195,'cm^3/(mol*s)'), n=4.34, Ea=(16.3176,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [C/H2/CtCs;C_rad/H2/Cs] Multiplied by reaction path degeneracy 2""")

H298 (kcal/mol) = -14.10
S298 (cal/mol*K) = -5.24
G298 (kcal/mol) = -12.54

! Template reaction: H_Abstraction ! Flux pairs: C3H7(14), CCC(10); C5H7(535), C5H6(811); ! Exact match found for rate rule [C/H2/CtCs;C_rad/H2/Cs] ! Multiplied by reaction path degeneracy 2 C5H7(535)+C3H7(14)=C5H6(811)+CCC(10) 1.950e-03 4.340 3.900

2065.

⇔

H_Abstraction

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+1.9	+4.1	+5.2	+6.0

H298 (kcal/mol) = -31.60
S298 (cal/mol*K) = 2.68
G298 (kcal/mol) = -32.40

! Template reaction: H_Abstraction ! Flux pairs: CCC(10), C3H7(14); C5H6(812), C5H7(535); ! Estimated using template [C/H3/Cs\H2\Cs;Y_rad] for rate rule [C/H3/Cs\H2\Cs;Ct_rad/Ct] ! Multiplied by reaction path degeneracy 6 C5H6(812)+CCC(10)=C5H7(535)+C3H7(14) 1.866e-04 4.870 3.500

2066.

⇔

R_Addition_MultipleBond

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+1.1	+3.6	+4.6	+5.2

Arrhenius(A=(14000,'cm^3/(mol*s)'), n=2.41, Ea=(34.4343,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [Ct-Cs_Ct-H;CsJ-CsHH]""")

H298 (kcal/mol) = -22.37
S298 (cal/mol*K) = -37.09
G298 (kcal/mol) = -11.32

! Template reaction: R_Addition_MultipleBond ! Flux pairs: C3H7(14), C8H14(822); C5H7(535), C8H14(822); ! Exact match found for rate rule [Ct-Cs_Ct-H;CsJ-CsHH] C5H7(535)+C3H7(14)=C8H14(822) 1.400e+04 2.410 8.230

2067.

⇔

R_Addition_MultipleBond

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+1.9	+4.0	+4.9	+5.5

Arrhenius(A=(18100,'cm^3/(mol*s)'), n=2.41, Ea=(27.7399,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [Ct-H_Ct-Cs;CsJ-CsHH]""")

H298 (kcal/mol) = -23.99
S298 (cal/mol*K) = -35.64
G298 (kcal/mol) = -13.37

! Template reaction: R_Addition_MultipleBond ! Flux pairs: C3H7(14), C8H14(823); C5H7(535), C8H14(823); ! Exact match found for rate rule [Ct-H_Ct-Cs;CsJ-CsHH] C5H7(535)+C3H7(14)=C8H14(823) 1.810e+04 2.410 6.630

2068.

⇔

R_Recombination

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+7.1	+7.1	+7.1	+7.1

Arrhenius(A=(1.15e+13,'cm^3/(mol*s)','*|/',2), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1200,'K'), comment="""Exact match found for rate rule [C_rad/H2/Cs;C_rad/H2/Cs]""")

H298 (kcal/mol) = -87.45
S298 (cal/mol*K) = -44.45
G298 (kcal/mol) = -74.21

! Template reaction: R_Recombination ! Flux pairs: C3H7(14), C8H14(824); C5H7(535), C8H14(824); ! Exact match found for rate rule [C_rad/H2/Cs;C_rad/H2/Cs] C5H7(535)+C3H7(14)=C8H14(824) 1.150e+13 0.000 0.000

2069.

⇔

Disproportionation

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+6.4	+6.4	+6.4	+6.4

H298 (kcal/mol) = -76.87
S298 (cal/mol*K) = -10.62
G298 (kcal/mol) = -73.71

! Template reaction: Disproportionation ! Flux pairs: C2H3(13), C2H4(8); C5H7(535), C5H6(547); ! Exact match found for rate rule [Cd_pri_rad;C/H2/Nd_Csrad] ! Multiplied by reaction path degeneracy 2 C5H7(535)+C2H3(13)=C5H6(547)+C2H4(8) 2.420e+12 0.000 0.000

2070.

⇔

Disproportionation

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+5.9	+6.2	+6.5	+6.7

H298 (kcal/mol) = -66.75
S298 (cal/mol*K) = -12.00
G298 (kcal/mol) = -63.18

! Template reaction: Disproportionation ! Flux pairs: C2H3(13), C#C(25); C5H7(535), C5H8(532); ! Estimated using template [Cs_rad;CH_d_Rrad] for rate rule [C_rad/H2/Cs;Cd_Cdrad] ! Multiplied by reaction path degeneracy 2 C5H7(535)+C2H3(13)=C5H8(532)+C#C(25) 2.277e+06 1.870 -1.110

2071.

⇔

Disproportionation

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+5.5	+5.8	+6.0	+6.1

H298 (kcal/mol) = -78.53
S298 (cal/mol*K) = -5.43
G298 (kcal/mol) = -76.92

! Template reaction: Disproportionation ! Flux pairs: C2H2(26), C5H7(535); C5H8(813), C2H3(13); ! Estimated using average of templates [Y_rad_birad_trirad_quadrad;Cd_Cdrad] + [Y_rad;CH_d_Rrad] for rate rule [Y_rad;Cd_Cdrad] ! Multiplied by reaction path degeneracy 2 C5H8(813)+C2H2(26)=C5H7(535)+C2H3(13) 1.295e+11 0.321 1.090

2072.

⇔

Disproportionation

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+5.8	+6.1	+6.3	+6.4

H298 (kcal/mol) = -76.33
S298 (cal/mol*K) = -5.85
G298 (kcal/mol) = -74.59

! Template reaction: Disproportionation ! Flux pairs: C2H2(26), C5H7(535); C5H8(471), C2H3(13); ! Estimated using average of templates [Y_rad_birad_trirad_quadrad;Cd_Cdrad] + [Y_rad;CH_d_Rrad] for rate rule [Y_rad;Cd_Cdrad] ! Multiplied by reaction path degeneracy 4 C5H8(471)+C2H2(26)=C5H7(535)+C2H3(13) 2.589e+11 0.321 1.090

2073.

⇔

H_Abstraction

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+1.9	+4.1	+5.2	+6.0

Arrhenius(A=(1.866e-10,'m^3/(mol*s)'), n=4.87, Ea=(14.644,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [C/H3/Cs\H2\Cs;Y_rad] Multiplied by reaction path degeneracy 6""")

H298 (kcal/mol) = -10.10
S298 (cal/mol*K) = 3.40
G298 (kcal/mol) = -11.11

! Template reaction: H_Abstraction ! Flux pairs: C2H2(26), C2H3(13); C5H8(532), C5H7(535); ! Estimated using an average for rate rule [C/H3/Cs\H2\Cs;Y_rad] ! Multiplied by reaction path degeneracy 6 C5H8(532)+C2H2(26)=C5H7(535)+C2H3(13) 1.866e-04 4.870 3.500

2074.

⇔

H_Abstraction

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+4.3	+5.5	+6.2	+6.7

Arrhenius(A=(0.01828,'cm^3/(mol*s)'), n=4.34, Ea=(-3.3472,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Estimated using template [C/H2/CtCs;Cd_pri_rad] for rate rule [C/H2/CtCs;Cd_Cd\H2_pri_rad] Multiplied by reaction path degeneracy 2""")

H298 (kcal/mol) = -24.20
S298 (cal/mol*K) = -4.59
G298 (kcal/mol) = -22.83

! Template reaction: H_Abstraction ! Flux pairs: C2H3(13), C2H4(8); C5H7(535), C5H6(811); ! Estimated using template [C/H2/CtCs;Cd_pri_rad] for rate rule [C/H2/CtCs;Cd_Cd\H2_pri_rad] ! Multiplied by reaction path degeneracy 2 C5H7(535)+C2H3(13)=C5H6(811)+C2H4(8) 1.828e-02 4.340 -0.800

2075.

⇔

H_Abstraction

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+2.9	+5.0	+5.8	+6.2

H298 (kcal/mol) = -21.50
S298 (cal/mol*K) = 2.03
G298 (kcal/mol) = -22.11

! Template reaction: H_Abstraction ! Flux pairs: C2H4(8), C2H3(13); C5H6(812), C5H7(535); ! Estimated using average of templates [Cd_H;Ct_rad] + [Cd_pri;Y_rad] for rate rule [Cd/H2/NonDeC;Ct_rad/Ct] ! Multiplied by reaction path degeneracy 4 C5H6(812)+C2H4(8)=C5H7(535)+C2H3(13) 1.943e+08 1.441 7.541

2076.

⇔

R_Addition_MultipleBond

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+3.3	+5.1	+5.9	+6.4

Arrhenius(A=(94600,'cm^3/(mol*s)'), n=2.41, Ea=(20.7945,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [Ct-Cs_Ct-H;CdsJ-H]""")

H298 (kcal/mol) = -38.85
S298 (cal/mol*K) = -39.77
G298 (kcal/mol) = -27.00

! Template reaction: R_Addition_MultipleBond ! Flux pairs: C2H3(13), C7H10(825); C5H7(535), C7H10(825); ! Exact match found for rate rule [Ct-Cs_Ct-H;CdsJ-H] C5H7(535)+C2H3(13)=C7H10(825) 9.460e+04 2.410 4.970

2077.

⇔

R_Addition_MultipleBond

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+4.1	+5.6	+6.2	+6.7

Arrhenius(A=(122000,'cm^3/(mol*s)'), n=2.41, Ea=(14.1001,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [Ct-H_Ct-Cs;CdsJ-H]""")

H298 (kcal/mol) = -40.82
S298 (cal/mol*K) = -38.01
G298 (kcal/mol) = -29.49

! Template reaction: R_Addition_MultipleBond ! Flux pairs: C2H3(13), C7H10(826); C5H7(535), C7H10(826); ! Exact match found for rate rule [Ct-H_Ct-Cs;CdsJ-H] C5H7(535)+C2H3(13)=C7H10(826) 1.220e+05 2.410 3.370

2078.

⇔

R_Recombination

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+7.6	+7.6	+7.6	+7.7

H298 (kcal/mol) = -100.32
S298 (cal/mol*K) = -42.87
G298 (kcal/mol) = -87.55

! Template reaction: R_Recombination ! Flux pairs: C2H3(13), C7H10(568); C5H7(535), C7H10(568); ! Estimated using average of templates [Y_rad;C_rad/H2/Cs] + [Cd_pri_rad;Cs_rad] for rate rule [Cd_pri_rad;C_rad/H2/Cs] C5H7(535)+C2H3(13)=C7H10(568) 2.063e+13 0.097 -0.140

2079.

⇔

Disproportionation

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+5.5	+5.8	+6.0	+6.1

H298 (kcal/mol) = -64.10
S298 (cal/mol*K) = -13.72
G298 (kcal/mol) = -60.02

! Template reaction: Disproportionation ! Flux pairs: C5H6(810), C5H7(535); C2H3(13), C#C(25); ! Estimated using average of templates [Y_rad_birad_trirad_quadrad;Cd_Cdrad] + [Y_rad;CH_d_Rrad] for rate rule [Y_rad;Cd_Cdrad] ! Multiplied by reaction path degeneracy 2 C5H6(810)+C2H3(13)=C5H7(535)+C#C(25) 1.295e+11 0.321 1.090

2080.

⇔

Disproportionation

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+6.4	+6.3	+6.3	+6.2

Arrhenius(A=(1.526e+12,'cm^3/(mol*s)'), n=0, Ea=(-2.3012,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Estimated using template [C_rad/H/OneDeC;XH_Rrad] for rate rule [C_rad/H/OneDeC;Cd_Cdrad] Multiplied by reaction path degeneracy 2""")

H298 (kcal/mol) = -52.65
S298 (cal/mol*K) = -8.14
G298 (kcal/mol) = -50.23

! Template reaction: Disproportionation ! Flux pairs: C5H6(811), C5H7(535); C2H3(13), C#C(25); ! Estimated using template [C_rad/H/OneDeC;XH_Rrad] for rate rule [C_rad/H/OneDeC;Cd_Cdrad] ! Multiplied by reaction path degeneracy 2 C5H6(811)+C2H3(13)=C5H7(535)+C#C(25) 1.526e+12 0.000 -0.550

2081.

⇔

H_Abstraction

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+1.6	+3.8	+4.9	+5.7

Arrhenius(A=(9.33e-11,'m^3/(mol*s)'), n=4.87, Ea=(14.644,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [C/H3/Cs\H2\Cs;Y_rad] for rate rule [C/H3/Cs\H2\Cs;Ct_rad/Ct] Multiplied by reaction path degeneracy 3""")

H298 (kcal/mol) = -31.60
S298 (cal/mol*K) = -0.07
G298 (kcal/mol) = -31.58

! Template reaction: H_Abstraction ! Flux pairs: C2H(31), C#C(25); C5H8(532), C5H7(535); ! Estimated using template [C/H3/Cs\H2\Cs;Y_rad] for rate rule [C/H3/Cs\H2\Cs;Ct_rad/Ct] ! Multiplied by reaction path degeneracy 3 C5H8(532)+C2H(31)=C5H7(535)+C#C(25) 9.330e-05 4.870 3.500

2082.

⇔

R_Addition_MultipleBond

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+1.9	+4.0	+4.9	+5.4

H298 (kcal/mol) = -23.47
S298 (cal/mol*K) = -32.90
G298 (kcal/mol) = -13.67

! Template reaction: R_Addition_MultipleBond ! Flux pairs: C#C(25), C7H9(827); C5H7(535), C7H9(827); ! Exact match found for rate rule [Ct-H_Ct-H;CsJ-CsHH] ! Multiplied by reaction path degeneracy 2 C5H7(535)+C#C(25)=C7H9(827) 1.360e+04 2.410 6.200

2083.

⇔

1,4_Linear_birad_scission

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+13.0	+13.0	+13.0	+13.0

Arrhenius(A=(1e+13,'s^-1'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [RJJ] Multiplied by reaction path degeneracy 2""")

H298 (kcal/mol) = -36.03
S298 (cal/mol*K) = 28.03
G298 (kcal/mol) = -44.39

! Template reaction: 1,4_Linear_birad_scission ! Flux pairs: C7H9(828), C#C(25); C7H9(828), C5H7(535); ! Exact match found for rate rule [RJJ] ! Multiplied by reaction path degeneracy 2 C7H9(828)=C5H7(535)+C#C(25) 1.000e+13 0.000 0.000

2084.

⇔

1,4_Linear_birad_scission

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+13.0	+13.0	+13.0	+13.0

Arrhenius(A=(1e+13,'s^-1'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [RJJ] Multiplied by reaction path degeneracy 2""")

H298 (kcal/mol) = -38.00
S298 (cal/mol*K) = 29.79
G298 (kcal/mol) = -46.88

! Template reaction: 1,4_Linear_birad_scission ! Flux pairs: C7H9(829), C#C(25); C7H9(829), C5H7(535); ! Exact match found for rate rule [RJJ] ! Multiplied by reaction path degeneracy 2 C7H9(829)=C5H7(535)+C#C(25) 1.000e+13 0.000 0.000

2085.

⇔

Disproportionation

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+6.4	+6.4	+6.4	+6.4

H298 (kcal/mol) = -76.87
S298 (cal/mol*K) = -7.86
G298 (kcal/mol) = -74.53

! Template reaction: Disproportionation ! Flux pairs: C3H5(32), C3H6(18); C5H7(535), C5H6(547); ! Exact match found for rate rule [Cd_pri_rad;C/H2/Nd_Csrad] ! Multiplied by reaction path degeneracy 2 C5H7(535)+C3H5(32)=C5H6(547)+C3H6(18) 2.420e+12 0.000 0.000

2086.

⇔

Disproportionation

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+5.6	+5.9	+6.2	+6.4

Arrhenius(A=(1.13842,'m^3/(mol*s)'), n=1.87, Ea=(-4.64424,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [Cs_rad;CH_d_Rrad] for rate rule [C_rad/H2/Cs;Cd_Cdrad]""")

H298 (kcal/mol) = -68.46
S298 (cal/mol*K) = -9.34
G298 (kcal/mol) = -65.68

! Template reaction: Disproportionation ! Flux pairs: C3H5(32), C#CC(38); C5H7(535), C5H8(532); ! Estimated using template [Cs_rad;CH_d_Rrad] for rate rule [C_rad/H2/Cs;Cd_Cdrad] C5H7(535)+C3H5(32)=C5H8(532)+C#CC(38) 1.138e+06 1.870 -1.110

2087.

⇔

Disproportionation

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+5.6	+5.9	+6.2	+6.4

Arrhenius(A=(1.13842,'m^3/(mol*s)'), n=1.87, Ea=(-4.64424,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [Cs_rad;CH_d_Rrad] for rate rule [C_rad/H2/Cd;Cd_Cdrad]""")

H298 (kcal/mol) = -48.93
S298 (cal/mol*K) = -6.21
G298 (kcal/mol) = -47.08

! Template reaction: Disproportionation ! Flux pairs: C3H4(41), C5H7(535); C5H8(813), C3H5(32); ! Estimated using template [Cs_rad;CH_d_Rrad] for rate rule [C_rad/H2/Cd;Cd_Cdrad] C5H8(813)+C3H4(41)=C5H7(535)+C3H5(32) 1.138e+06 1.870 -1.110

2088.

⇔

Disproportionation

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+5.9	+6.2	+6.5	+6.7

Arrhenius(A=(2.27684,'m^3/(mol*s)'), n=1.87, Ea=(-4.64424,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [Cs_rad;CH_d_Rrad] for rate rule [C_rad/H2/Cd;Cd_Cdrad] Multiplied by reaction path degeneracy 2""")

H298 (kcal/mol) = -46.73
S298 (cal/mol*K) = -6.63
G298 (kcal/mol) = -44.76

! Template reaction: Disproportionation ! Flux pairs: C3H4(41), C5H7(535); C5H8(471), C3H5(32); ! Estimated using template [Cs_rad;CH_d_Rrad] for rate rule [C_rad/H2/Cd;Cd_Cdrad] ! Multiplied by reaction path degeneracy 2 C3H4(41)+C5H8(471)=C5H7(535)+C3H5(32) 2.277e+06 1.870 -1.110

2089.

⇔

H_Abstraction

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+0.5	+3.0	+4.1	+4.9

H298 (kcal/mol) = -19.50
S298 (cal/mol*K) = -2.62
G298 (kcal/mol) = -18.72

! Template reaction: H_Abstraction ! Flux pairs: C3H5(32), C3H4(41); C5H7(535), C5H8(532); ! Estimated using an average for rate rule [C/H3/OneDe;C_rad/H2/Cs] ! Multiplied by reaction path degeneracy 3 C5H7(535)+C3H5(32)=C5H8(532)+C3H4(41) 6.331e-04 4.436 5.225

2090.

⇔

H_Abstraction

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+1.6	+3.8	+4.9	+5.7

Arrhenius(A=(9.33e-11,'m^3/(mol*s)'), n=4.87, Ea=(14.644,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [C/H3/Cs\H2\Cs;Y_rad] Multiplied by reaction path degeneracy 3""")

H298 (kcal/mol) = -7.90
S298 (cal/mol*K) = 1.61
G298 (kcal/mol) = -8.38

! Template reaction: H_Abstraction ! Flux pairs: C3H4(42), C3H5(32); C5H8(532), C5H7(535); ! Estimated using an average for rate rule [C/H3/Cs\H2\Cs;Y_rad] ! Multiplied by reaction path degeneracy 3 C5H8(532)+C3H4(42)=C5H7(535)+C3H5(32) 9.330e-05 4.870 3.500

2091.

⇔

H_Abstraction

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+4.3	+5.5	+6.2	+6.7

Arrhenius(A=(0.01828,'cm^3/(mol*s)'), n=4.34, Ea=(-3.3472,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Estimated using template [C/H2/CtCs;Cd_pri_rad] for rate rule [C/H2/CtCs;Cd_Cd\H\Cs_pri_rad] Multiplied by reaction path degeneracy 2""")

H298 (kcal/mol) = -24.20
S298 (cal/mol*K) = -1.84
G298 (kcal/mol) = -23.65

! Template reaction: H_Abstraction ! Flux pairs: C3H5(32), C3H6(18); C5H7(535), C5H6(811); ! Estimated using template [C/H2/CtCs;Cd_pri_rad] for rate rule [C/H2/CtCs;Cd_Cd\H\Cs_pri_rad] ! Multiplied by reaction path degeneracy 2 C5H7(535)+C3H5(32)=C5H6(811)+C3H6(18) 1.828e-02 4.340 -0.800

2092.

⇔

H_Abstraction

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+2.6	+4.7	+5.5	+5.9

H298 (kcal/mol) = -21.50
S298 (cal/mol*K) = -0.72
G298 (kcal/mol) = -21.29

! Template reaction: H_Abstraction ! Flux pairs: C3H6(18), C3H5(32); C5H6(812), C5H7(535); ! Estimated using average of templates [Cd_H;Ct_rad] + [Cd_pri;Y_rad] for rate rule [Cd/H2/NonDeC;Ct_rad/Ct] ! Multiplied by reaction path degeneracy 2 C5H6(812)+C3H6(18)=C5H7(535)+C3H5(32) 9.716e+07 1.441 7.541

2093.

⇔

R_Addition_MultipleBond

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+3.3	+5.1	+5.9	+6.4

Arrhenius(A=(94600,'cm^3/(mol*s)'), n=2.41, Ea=(20.7945,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [Ct-Cs_Ct-H;CdsJ-H]""")

H298 (kcal/mol) = -38.85
S298 (cal/mol*K) = -39.77
G298 (kcal/mol) = -27.00

! Template reaction: R_Addition_MultipleBond ! Flux pairs: C3H5(32), C8H12(830); C5H7(535), C8H12(830); ! Exact match found for rate rule [Ct-Cs_Ct-H;CdsJ-H] C5H7(535)+C3H5(32)=C8H12(830) 9.460e+04 2.410 4.970

2094.

⇔

R_Addition_MultipleBond

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+4.1	+5.6	+6.2	+6.7

Arrhenius(A=(122000,'cm^3/(mol*s)'), n=2.41, Ea=(14.1001,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [Ct-H_Ct-Cs;CdsJ-H]""")

H298 (kcal/mol) = -40.82
S298 (cal/mol*K) = -38.01
G298 (kcal/mol) = -29.49

! Template reaction: R_Addition_MultipleBond ! Flux pairs: C3H5(32), C8H12(831); C5H7(535), C8H12(831); ! Exact match found for rate rule [Ct-H_Ct-Cs;CdsJ-H] C5H7(535)+C3H5(32)=C8H12(831) 1.220e+05 2.410 3.370

2095.

⇔

R_Recombination

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+7.6	+7.6	+7.6	+7.7

H298 (kcal/mol) = -100.32
S298 (cal/mol*K) = -42.87
G298 (kcal/mol) = -87.55

! Template reaction: R_Recombination ! Flux pairs: C3H5(32), C8H12(832); C5H7(535), C8H12(832); ! Estimated using average of templates [Y_rad;C_rad/H2/Cs] + [Cd_pri_rad;Cs_rad] for rate rule [Cd_pri_rad;C_rad/H2/Cs] C5H7(535)+C3H5(32)=C8H12(832) 2.063e+13 0.097 -0.140

2096.

⇔

Disproportionation

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+6.5	+6.5	+6.5	+6.5

H298 (kcal/mol) = -66.77
S298 (cal/mol*K) = -9.89
G298 (kcal/mol) = -63.83

! Template reaction: Disproportionation ! Flux pairs: C4H7(28), C4H8(27); C5H7(535), C5H6(547); ! Exact match found for rate rule [C_rad/H2/Cs;C/H2/Nd_Csrad] ! Multiplied by reaction path degeneracy 2 C5H7(535)+C4H7(28)=C5H6(547)+C4H8(27) 2.900e+12 0.000 0.000

2097.

⇔

Disproportionation

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+6.5	+6.5	+6.5	+6.5

H298 (kcal/mol) = -71.80
S298 (cal/mol*K) = -13.84
G298 (kcal/mol) = -67.68

! Template reaction: Disproportionation ! Flux pairs: C4H7(28), C4H6(30); C5H7(535), C5H8(532); ! Estimated using template [C_rad/H2/Cs;Cpri_Rrad] for rate rule [C_rad/H2/Cs;C/H2/De_Csrad] ! Multiplied by reaction path degeneracy 2 C5H7(535)+C4H7(28)=C5H8(532)+C4H6(30) 2.900e+12 0.000 0.000

2098.

⇔

Disproportionation

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+5.2	+5.5	+5.7	+5.8

H298 (kcal/mol) = -39.52
S298 (cal/mol*K) = 4.09
G298 (kcal/mol) = -40.74

! Template reaction: Disproportionation ! Flux pairs: C4H6(54), C5H7(535); C5H8(813), C4H7(28); ! Estimated using average of templates [Y_rad_birad_trirad_quadrad;Cd_Cdrad] + [Y_rad;CH_d_Rrad] for rate rule [Y_rad;Cd_Cdrad] C5H8(813)+C4H6(54)=C5H7(535)+C4H7(28) 6.474e+10 0.321 1.090

2099.

⇔

Disproportionation

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+5.5	+5.8	+6.0	+6.1

H298 (kcal/mol) = -37.32
S298 (cal/mol*K) = 3.67
G298 (kcal/mol) = -38.42

! Template reaction: Disproportionation ! Flux pairs: C4H6(54), C5H7(535); C5H8(471), C4H7(28); ! Estimated using average of templates [Y_rad_birad_trirad_quadrad;Cd_Cdrad] + [Y_rad;CH_d_Rrad] for rate rule [Y_rad;Cd_Cdrad] ! Multiplied by reaction path degeneracy 2 C5H8(471)+C4H6(54)=C5H7(535)+C4H7(28) 1.295e+11 0.321 1.090

2100.

⇔

Disproportionation

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+6.1	+6.5	+6.7	+6.9

Arrhenius(A=(3.22368,'m^3/(mol*s)'), n=1.90225, Ea=(-4.73001,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [Y_rad;CH_d_Rrad] for rate rule [Cd_pri_rad;Cd_Cdrad]""")

H298 (kcal/mol) = -78.53
S298 (cal/mol*K) = -6.81
G298 (kcal/mol) = -76.50

! Template reaction: Disproportionation ! Flux pairs: C4H6(34), C5H7(535); C5H8(813), C4H7(28); ! Estimated using template [Y_rad;CH_d_Rrad] for rate rule [Cd_pri_rad;Cd_Cdrad] C5H8(813)+C4H6(34)=C5H7(535)+C4H7(28) 3.224e+06 1.902 -1.131

2101.

⇔

Disproportionation

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+6.4	+6.8	+7.0	+7.2

H298 (kcal/mol) = -76.33
S298 (cal/mol*K) = -7.23
G298 (kcal/mol) = -74.18

! Template reaction: Disproportionation ! Flux pairs: C4H6(34), C5H7(535); C5H8(471), C4H7(28); ! Estimated using template [Y_rad;CH_d_Rrad] for rate rule [Cd_pri_rad;Cd_Cdrad] ! Multiplied by reaction path degeneracy 2 C4H6(34)+C5H8(471)=C5H7(535)+C4H7(28) 6.447e+06 1.902 -1.131

2102.

⇔

Disproportionation

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+6.8	+6.9	+7.0	+7.1

H298 (kcal/mol) = -65.19
S298 (cal/mol*K) = -8.86
G298 (kcal/mol) = -62.56

! Template reaction: Disproportionation ! Flux pairs: C5H6(810), C5H7(535); C4H8(16), C4H7(28); ! Estimated using an average for rate rule [Y_rad;C/H2/Nd_Csrad] ! Multiplied by reaction path degeneracy 4 C5H6(810)+C4H8(16)=C5H7(535)+C4H7(28) 4.727e+11 0.419 0.065

2103.

⇔

Disproportionation

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+6.7	+6.6	+6.6	+6.5

Arrhenius(A=(3.052e+12,'cm^3/(mol*s)'), n=0, Ea=(-2.3012,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Estimated using template [C_rad/H/OneDeC;C/H2/Nd_Rrad] for rate rule [C_rad/H/OneDeC;C/H2/Nd_Csrad] Multiplied by reaction path degeneracy 4""")

H298 (kcal/mol) = -53.74
S298 (cal/mol*K) = -3.28
G298 (kcal/mol) = -52.77

! Template reaction: Disproportionation ! Flux pairs: C5H6(811), C5H7(535); C4H8(16), C4H7(28); ! Estimated using template [C_rad/H/OneDeC;C/H2/Nd_Rrad] for rate rule [C_rad/H/OneDeC;C/H2/Nd_Csrad] ! Multiplied by reaction path degeneracy 4 C5H6(811)+C4H8(16)=C5H7(535)+C4H7(28) 3.052e+12 0.000 -0.550

2104.

⇔

Disproportionation

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+6.7	+6.6	+6.6	+6.6

H298 (kcal/mol) = -62.54
S298 (cal/mol*K) = -11.95
G298 (kcal/mol) = -58.98

! Template reaction: Disproportionation ! Flux pairs: C5H6(810), C5H7(535); C4H8(57), C4H7(28); ! Estimated using an average for rate rule [Y_rad;Cmethyl_Csrad] ! Multiplied by reaction path degeneracy 3 C5H6(810)+C4H8(57)=C5H7(535)+C4H7(28) 1.668e+13 -0.192 -0.001

2105.

⇔

Disproportionation

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+6.2	+6.1	+6.0	+6.0

H298 (kcal/mol) = -51.09
S298 (cal/mol*K) = -6.37
G298 (kcal/mol) = -49.20

! Template reaction: Disproportionation ! Flux pairs: C5H6(811), C5H7(535); C4H8(57), C4H7(28); ! Estimated using average of templates [C_sec_rad;Cmethyl_Csrad] + [C_rad/H/OneDeC;XH_s_Rrad] for rate rule [C_rad/H/OneDeC;Cmethyl_Csrad] ! Multiplied by reaction path degeneracy 3 C5H6(811)+C4H8(57)=C5H7(535)+C4H7(28) 2.356e+12 -0.117 -0.275

2106.

⇔

H_Abstraction

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	-1.4	+2.0	+3.5	+4.4

Arrhenius(A=(0.00128,'cm^3/(mol*s)'), n=4.34, Ea=(40.5848,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [Cd/H/NonDeC;C_rad/H2/Cs]""")

H298 (kcal/mol) = 7.90
S298 (cal/mol*K) = -1.61
G298 (kcal/mol) = 8.38

! Template reaction: H_Abstraction ! Flux pairs: C4H7(28), C4H6(55); C5H7(535), C5H8(532); ! Exact match found for rate rule [Cd/H/NonDeC;C_rad/H2/Cs] C5H7(535)+C4H7(28)=C5H8(532)+C4H6(55) 1.280e-03 4.340 9.700

2107.

⇔

H_Abstraction

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+1.6	+3.8	+4.9	+5.7

Arrhenius(A=(9.33e-11,'m^3/(mol*s)'), n=4.87, Ea=(14.644,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [C/H3/Cs\H2\Cs;Cd_rad] for rate rule [C/H3/Cs\H2\Cs;Cd_Cd\H\Cs_pri_rad] Multiplied by reaction path degeneracy 3""")

H298 (kcal/mol) = -10.10
S298 (cal/mol*K) = 2.03
G298 (kcal/mol) = -10.70

! Template reaction: H_Abstraction ! Flux pairs: C4H6(34), C4H7(28); C5H8(532), C5H7(535); ! Estimated using template [C/H3/Cs\H2\Cs;Cd_rad] for rate rule [C/H3/Cs\H2\Cs;Cd_Cd\H\Cs_pri_rad] ! Multiplied by reaction path degeneracy 3 C5H8(532)+C4H6(34)=C5H7(535)+C4H7(28) 9.330e-05 4.870 3.500

2108.

⇔

H_Abstraction

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+1.3	+3.5	+4.5	+5.2

H298 (kcal/mol) = -14.10
S298 (cal/mol*K) = -3.87
G298 (kcal/mol) = -12.95

! Template reaction: H_Abstraction ! Flux pairs: C4H7(28), C4H8(27); C5H7(535), C5H6(811); ! Exact match found for rate rule [C/H2/CtCs;C_rad/H2/Cs] ! Multiplied by reaction path degeneracy 2 C5H7(535)+C4H7(28)=C5H6(811)+C4H8(27) 1.950e-03 4.340 3.900

2109.

⇔

H_Abstraction

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+6.3	+6.3	+6.3	+6.3

H298 (kcal/mol) = -31.60
S298 (cal/mol*K) = 1.31
G298 (kcal/mol) = -31.99

! Template reaction: H_Abstraction ! Flux pairs: C4H8(27), C4H7(28); C5H6(812), C5H7(535); ! Estimated using template [C/H3/Cs;Ct_rad] for rate rule [C/H3/Cs;Ct_rad/Ct] ! Multiplied by reaction path degeneracy 3 C5H6(812)+C4H8(27)=C5H7(535)+C4H7(28) 1.806e+12 0.000 0.000

2110.

⇔

R_Addition_MultipleBond

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+0.7	+2.8	+3.7	+4.2

Arrhenius(A=(1020,'cm^3/(mol*s)'), n=2.41, Ea=(27.3634,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [Cds-CsH_Cds-HH;CsJ-CsHH]""")

H298 (kcal/mol) = -20.25
S298 (cal/mol*K) = -38.31
G298 (kcal/mol) = -8.83

! Template reaction: R_Addition_MultipleBond ! Flux pairs: C4H7(28), C9H14(833); C5H7(535), C9H14(833); ! Exact match found for rate rule [Cds-CsH_Cds-HH;CsJ-CsHH] C5H7(535)+C4H7(28)=C9H14(833) 1.020e+03 2.410 6.540

2111.

⇔

R_Addition_MultipleBond

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+1.8	+3.5	+4.3	+4.8

Arrhenius(A=(2130,'cm^3/(mol*s)'), n=2.41, Ea=(19.874,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [Cds-HH_Cds-CsH;CsJ-CsHH]""")

H298 (kcal/mol) = -22.26
S298 (cal/mol*K) = -34.44
G298 (kcal/mol) = -12.00

! Template reaction: R_Addition_MultipleBond ! Flux pairs: C4H7(28), C9H14(834); C5H7(535), C9H14(834); ! Exact match found for rate rule [Cds-HH_Cds-CsH;CsJ-CsHH] C5H7(535)+C4H7(28)=C9H14(834) 2.130e+03 2.410 4.750

2112.

⇔

R_Addition_MultipleBond

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+1.1	+3.6	+4.6	+5.2

Arrhenius(A=(14000,'cm^3/(mol*s)'), n=2.41, Ea=(34.4343,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [Ct-Cs_Ct-H;CsJ-CsHH]""")

H298 (kcal/mol) = -22.37
S298 (cal/mol*K) = -37.09
G298 (kcal/mol) = -11.32

! Template reaction: R_Addition_MultipleBond ! Flux pairs: C4H7(28), C9H14(835); C5H7(535), C9H14(835); ! Exact match found for rate rule [Ct-Cs_Ct-H;CsJ-CsHH] C5H7(535)+C4H7(28)=C9H14(835) 1.400e+04 2.410 8.230

2113.

⇔

R_Addition_MultipleBond

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+1.9	+4.0	+4.9	+5.5

Arrhenius(A=(18100,'cm^3/(mol*s)'), n=2.41, Ea=(27.7399,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [Ct-H_Ct-Cs;CsJ-CsHH]""")

H298 (kcal/mol) = -23.99
S298 (cal/mol*K) = -35.64
G298 (kcal/mol) = -13.37

! Template reaction: R_Addition_MultipleBond ! Flux pairs: C4H7(28), C9H14(836); C5H7(535), C9H14(836); ! Exact match found for rate rule [Ct-H_Ct-Cs;CsJ-CsHH] C5H7(535)+C4H7(28)=C9H14(836) 1.810e+04 2.410 6.630

2114.

⇔

1,4_Linear_birad_scission

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+13.0	+13.0	+13.0	+13.0

Arrhenius(A=(1e+13,'s^-1'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [RJJ] Multiplied by reaction path degeneracy 2""")

H298 (kcal/mol) = -41.20
S298 (cal/mol*K) = 25.64
G298 (kcal/mol) = -48.84

! Template reaction: 1,4_Linear_birad_scission ! Flux pairs: C9H14(837), C4H7(28); C9H14(837), C5H7(535); ! Exact match found for rate rule [RJJ] ! Multiplied by reaction path degeneracy 2 C9H14(837)=C5H7(535)+C4H7(28) 1.000e+13 0.000 0.000

2115.

⇔

1,4_Linear_birad_scission

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+13.0	+13.0	+13.0	+13.0

Arrhenius(A=(1e+13,'s^-1'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [RJJ] Multiplied by reaction path degeneracy 2""")

H298 (kcal/mol) = -42.82
S298 (cal/mol*K) = 27.09
G298 (kcal/mol) = -50.90

! Template reaction: 1,4_Linear_birad_scission ! Flux pairs: C9H14(838), C4H7(28); C9H14(838), C5H7(535); ! Exact match found for rate rule [RJJ] ! Multiplied by reaction path degeneracy 2 C9H14(838)=C5H7(535)+C4H7(28) 1.000e+13 0.000 0.000

2116.

⇔

1,4_Linear_birad_scission

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+13.0	+13.0	+13.0	+13.0

Arrhenius(A=(1e+13,'s^-1'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [RJJ] Multiplied by reaction path degeneracy 2""")

H298 (kcal/mol) = -41.86
S298 (cal/mol*K) = 29.51
G298 (kcal/mol) = -50.66

! Template reaction: 1,4_Linear_birad_scission ! Flux pairs: C9H14(839), C4H7(28); C9H14(839), C5H7(535); ! Exact match found for rate rule [RJJ] ! Multiplied by reaction path degeneracy 2 C9H14(839)=C5H7(535)+C4H7(28) 1.000e+13 0.000 0.000

2117.

⇔

1,4_Linear_birad_scission

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+13.0	+13.0	+13.0	+13.0

Arrhenius(A=(1e+13,'s^-1'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [RJJ] Multiplied by reaction path degeneracy 2""")

H298 (kcal/mol) = -44.48
S298 (cal/mol*K) = 30.96
G298 (kcal/mol) = -53.71

! Template reaction: 1,4_Linear_birad_scission ! Flux pairs: C9H14(840), C4H7(28); C9H14(840), C5H7(535); ! Exact match found for rate rule [RJJ] ! Multiplied by reaction path degeneracy 2 C9H14(840)=C5H7(535)+C4H7(28) 1.000e+13 0.000 0.000

2118.

⇔

R_Recombination

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+7.1	+7.1	+7.1	+7.1

Arrhenius(A=(1.15e+13,'cm^3/(mol*s)','*|/',2), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1200,'K'), comment="""Exact match found for rate rule [C_rad/H2/Cs;C_rad/H2/Cs]""")

H298 (kcal/mol) = -87.45
S298 (cal/mol*K) = -44.45
G298 (kcal/mol) = -74.21

! Template reaction: R_Recombination ! Flux pairs: C4H7(28), C9H14(841); C5H7(535), C9H14(841); ! Exact match found for rate rule [C_rad/H2/Cs;C_rad/H2/Cs] C5H7(535)+C4H7(28)=C9H14(841) 1.150e+13 0.000 0.000

2119.

⇔

Disproportionation

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+6.5	+6.5	+6.5	+6.5

H298 (kcal/mol) = -66.77
S298 (cal/mol*K) = -10.19
G298 (kcal/mol) = -63.74

! Template reaction: Disproportionation ! Flux pairs: C4H7(50), CC1CC1(93); C5H7(535), C5H6(547); ! Exact match found for rate rule [C_rad/H2/Cs;C/H2/Nd_Csrad] ! Multiplied by reaction path degeneracy 2 C5H7(535)+C4H7(50)=C5H6(547)+CC1CC1(93) 2.900e+12 0.000 0.000

2120.

⇔

Disproportionation

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+5.9	+5.9	+5.9	+5.9

Arrhenius(A=(8.43e+11,'cm^3/(mol*s)','*|/',2), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""Exact match found for rate rule [C_rad/H2/Cs;C/H/NdNd_Csrad]""")

H298 (kcal/mol) = -55.56
S298 (cal/mol*K) = -9.55
G298 (kcal/mol) = -52.72

! Template reaction: Disproportionation ! Flux pairs: C4H7(50), C4H6(87); C5H7(535), C5H8(532); ! Exact match found for rate rule [C_rad/H2/Cs;C/H/NdNd_Csrad] C5H7(535)+C4H7(50)=C5H8(532)+C4H6(87) 8.430e+11 0.000 0.000

2121.

⇔

Disproportionation

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+5.6	+5.9	+6.2	+6.4

Arrhenius(A=(1.13842,'m^3/(mol*s)'), n=1.87, Ea=(-4.64424,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [Cs_rad;CH_d_Rrad] for rate rule [C_rad/H/NonDeC;Cd_Cdrad]""")

H298 (kcal/mol) = -73.33
S298 (cal/mol*K) = -9.93
G298 (kcal/mol) = -70.37

! Template reaction: Disproportionation ! Flux pairs: C4H6(91), C4H7(50); C5H8(813), C5H7(535); ! Estimated using template [Cs_rad;CH_d_Rrad] for rate rule [C_rad/H/NonDeC;Cd_Cdrad] C5H8(813)+C4H6(91)=C5H7(535)+C4H7(50) 1.138e+06 1.870 -1.110

2122.

⇔

Disproportionation

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+5.9	+6.2	+6.5	+6.7

H298 (kcal/mol) = -71.13
S298 (cal/mol*K) = -10.35
G298 (kcal/mol) = -68.05

! Template reaction: Disproportionation ! Flux pairs: C4H6(91), C4H7(50); C5H8(471), C5H7(535); ! Estimated using template [Cs_rad;CH_d_Rrad] for rate rule [C_rad/H/NonDeC;Cd_Cdrad] ! Multiplied by reaction path degeneracy 2 C5H8(471)+C4H6(91)=C5H7(535)+C4H7(50) 2.277e+06 1.870 -1.110

2123.

⇔

H_Abstraction

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+0.2	+3.1	+4.3	+5.1

H298 (kcal/mol) = 4.90
S298 (cal/mol*K) = 1.09
G298 (kcal/mol) = 4.57

! Template reaction: H_Abstraction ! Flux pairs: C4H7(50), C4H6(91); C5H7(535), C5H8(532); ! Exact match found for rate rule [C/H2/NonDeC;C_rad/H2/Cs] ! Multiplied by reaction path degeneracy 4 C5H7(535)+C4H7(50)=C5H8(532)+C4H6(91) 3.680e-03 4.340 7.000

2124.

⇔

H_Abstraction

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+1.3	+3.5	+4.5	+5.2

H298 (kcal/mol) = -14.10
S298 (cal/mol*K) = -4.17
G298 (kcal/mol) = -12.86

! Template reaction: H_Abstraction ! Flux pairs: C4H7(50), CC1CC1(93); C5H7(535), C5H6(811); ! Exact match found for rate rule [C/H2/CtCs;C_rad/H2/Cs] ! Multiplied by reaction path degeneracy 2 C5H7(535)+C4H7(50)=C5H6(811)+CC1CC1(93) 1.950e-03 4.340 3.900

2125.

⇔

H_Abstraction

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+6.3	+6.3	+6.3	+6.3

Arrhenius(A=(1.806e+12,'cm^3/(mol*s)','*|/',3), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Estimated using template [C/H3/Cs;Ct_rad] for rate rule [C/H3/Cs\TwoNonDe;Ct_rad/Ct] Multiplied by reaction path degeneracy 3""")

H298 (kcal/mol) = -31.60
S298 (cal/mol*K) = 1.61
G298 (kcal/mol) = -32.08

! Template reaction: H_Abstraction ! Flux pairs: CC1CC1(93), C4H7(50); C5H6(812), C5H7(535); ! Estimated using template [C/H3/Cs;Ct_rad] for rate rule [C/H3/Cs\TwoNonDe;Ct_rad/Ct] ! Multiplied by reaction path degeneracy 3 C5H6(812)+CC1CC1(93)=C5H7(535)+C4H7(50) 1.806e+12 0.000 0.000

2126.

⇔

R_Addition_MultipleBond

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+1.1	+3.6	+4.6	+5.2

Arrhenius(A=(14000,'cm^3/(mol*s)'), n=2.41, Ea=(34.4343,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [Ct-Cs_Ct-H;CsJ-CsHH]""")

H298 (kcal/mol) = -22.37
S298 (cal/mol*K) = -37.39
G298 (kcal/mol) = -11.23

! Template reaction: R_Addition_MultipleBond ! Flux pairs: C4H7(50), C9H14(842); C5H7(535), C9H14(842); ! Exact match found for rate rule [Ct-Cs_Ct-H;CsJ-CsHH] C5H7(535)+C4H7(50)=C9H14(842) 1.400e+04 2.410 8.230

2127.

⇔

R_Addition_MultipleBond

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+1.9	+4.0	+4.9	+5.5

Arrhenius(A=(18100,'cm^3/(mol*s)'), n=2.41, Ea=(27.7399,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [Ct-H_Ct-Cs;CsJ-CsHH]""")

H298 (kcal/mol) = -23.99
S298 (cal/mol*K) = -35.94
G298 (kcal/mol) = -13.28

! Template reaction: R_Addition_MultipleBond ! Flux pairs: C4H7(50), C9H14(843); C5H7(535), C9H14(843); ! Exact match found for rate rule [Ct-H_Ct-Cs;CsJ-CsHH] C5H7(535)+C4H7(50)=C9H14(843) 1.810e+04 2.410 6.630

2128.

⇔

R_Recombination

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+7.1	+7.1	+7.1	+7.1

Arrhenius(A=(1.15e+13,'cm^3/(mol*s)','*|/',2), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1200,'K'), comment="""Exact match found for rate rule [C_rad/H2/Cs;C_rad/H2/Cs]""")

H298 (kcal/mol) = -87.45
S298 (cal/mol*K) = -44.75
G298 (kcal/mol) = -74.12

! Template reaction: R_Recombination ! Flux pairs: C4H7(50), C9H14(844); C5H7(535), C9H14(844); ! Exact match found for rate rule [C_rad/H2/Cs;C_rad/H2/Cs] C5H7(535)+C4H7(50)=C9H14(844) 1.150e+13 0.000 0.000

2129.

⇔

Disproportionation

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+6.1	+6.5	+6.7	+6.9

Arrhenius(A=(3.22368,'m^3/(mol*s)'), n=1.90225, Ea=(-4.73001,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [Y_rad;CH_d_Rrad] for rate rule [Cd_pri_rad;Cd_Cdrad]""")

H298 (kcal/mol) = -78.53
S298 (cal/mol*K) = -8.19
G298 (kcal/mol) = -76.09

! Template reaction: Disproportionation ! Flux pairs: C4H5(36), C5H7(535); C5H8(813), C4H6(30); ! Estimated using template [Y_rad;CH_d_Rrad] for rate rule [Cd_pri_rad;Cd_Cdrad] C5H8(813)+C4H5(36)=C5H7(535)+C4H6(30) 3.224e+06 1.902 -1.131

2130.

⇔

Disproportionation

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+6.4	+6.8	+7.0	+7.2

H298 (kcal/mol) = -76.33
S298 (cal/mol*K) = -8.61
G298 (kcal/mol) = -73.77

! Template reaction: Disproportionation ! Flux pairs: C4H5(36), C5H7(535); C5H8(471), C4H6(30); ! Estimated using template [Y_rad;CH_d_Rrad] for rate rule [Cd_pri_rad;Cd_Cdrad] ! Multiplied by reaction path degeneracy 2 C4H5(36)+C5H8(471)=C5H7(535)+C4H6(30) 6.447e+06 1.902 -1.131

2131.

⇔

Disproportionation

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+4.3	+4.3	+4.3	+4.3

H298 (kcal/mol) = -69.15
S298 (cal/mol*K) = -15.55
G298 (kcal/mol) = -64.52

! Template reaction: Disproportionation ! Flux pairs: C5H6(810), C5H7(535); C4H7(28), C4H6(30); ! Estimated using template [Y_rad_birad_trirad_quadrad;C/H2/De_Csrad] for rate rule [Y_rad;C/H2/De_Csrad] ! Multiplied by reaction path degeneracy 2 C5H6(810)+C4H7(28)=C5H7(535)+C4H6(30) 2.000e+10 0.000 0.000

2132.

⇔

Disproportionation

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+6.4	+6.3	+6.3	+6.2

Arrhenius(A=(1.526e+12,'cm^3/(mol*s)'), n=0, Ea=(-2.3012,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Estimated using template [C_rad/H/OneDeC;Cpri_Rrad] for rate rule [C_rad/H/OneDeC;C/H2/De_Csrad] Multiplied by reaction path degeneracy 2""")

H298 (kcal/mol) = -57.70
S298 (cal/mol*K) = -9.97
G298 (kcal/mol) = -54.73

! Template reaction: Disproportionation ! Flux pairs: C5H6(811), C5H7(535); C4H7(28), C4H6(30); ! Estimated using template [C_rad/H/OneDeC;Cpri_Rrad] for rate rule [C_rad/H/OneDeC;C/H2/De_Csrad] ! Multiplied by reaction path degeneracy 2 C5H6(811)+C4H7(28)=C5H7(535)+C4H6(30) 1.526e+12 0.000 -0.550

2133.

⇔

Disproportionation

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+5.2	+5.2	+5.2	+5.2

H298 (kcal/mol) = -53.14
S298 (cal/mol*K) = -9.17
G298 (kcal/mol) = -50.41

! Template reaction: Disproportionation ! Flux pairs: C5H6(810), C5H7(535); C4H7(52), C4H6(30); ! Estimated using an average for rate rule [Y_rad;Cmethyl_Csrad/H/Cd] ! Multiplied by reaction path degeneracy 3 C5H6(810)+C4H7(52)=C5H7(535)+C4H6(30) 1.500e+11 0.000 0.000

2134.

⇔

Disproportionation

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+5.2	+5.2	+5.2	+5.2

H298 (kcal/mol) = -41.69
S298 (cal/mol*K) = -3.59
G298 (kcal/mol) = -40.63

! Template reaction: Disproportionation ! Flux pairs: C5H6(811), C5H7(535); C4H7(52), C4H6(30); ! Estimated using template [C_sec_rad;Cmethyl_Csrad/H/Cd] for rate rule [C_rad/H/OneDeC;Cmethyl_Csrad/H/Cd] ! Multiplied by reaction path degeneracy 3 C5H6(811)+C4H7(52)=C5H7(535)+C4H6(30) 1.500e+11 0.000 0.000

2135.

⇔

H_Abstraction

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	-1.1	+2.4	+3.8	+4.7

H298 (kcal/mol) = -1.30
S298 (cal/mol*K) = -1.33
G298 (kcal/mol) = -0.90

! Template reaction: H_Abstraction ! Flux pairs: C4H6(30), C4H5(106); C5H7(535), C5H8(532); ! Exact match found for rate rule [Cd/H/Cd;C_rad/H2/Cs] ! Multiplied by reaction path degeneracy 2 C5H7(535)+C4H6(30)=C5H8(532)+C4H5(106) 2.960e-03 4.340 9.700

2136.

⇔

H_Abstraction

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+1.6	+3.8	+4.9	+5.7

Arrhenius(A=(9.33e-11,'m^3/(mol*s)'), n=4.87, Ea=(14.644,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [C/H3/Cs\H2\Cs;Cd_rad] for rate rule [C/H3/Cs\H2\Cs;Cd_pri_rad] Multiplied by reaction path degeneracy 3""")

H298 (kcal/mol) = -10.10
S298 (cal/mol*K) = 0.65
G298 (kcal/mol) = -10.29

! Template reaction: H_Abstraction ! Flux pairs: C4H5(36), C4H6(30); C5H8(532), C5H7(535); ! Estimated using template [C/H3/Cs\H2\Cs;Cd_rad] for rate rule [C/H3/Cs\H2\Cs;Cd_pri_rad] ! Multiplied by reaction path degeneracy 3 C5H8(532)+C4H5(36)=C5H7(535)+C4H6(30) 9.330e-05 4.870 3.500

2137.

⇔

R_Addition_MultipleBond

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+1.1	+3.2	+4.1	+4.7

H298 (kcal/mol) = -17.64
S298 (cal/mol*K) = -32.99
G298 (kcal/mol) = -7.81

! Template reaction: R_Addition_MultipleBond ! Flux pairs: C4H6(30), C9H13(845); C5H7(535), C9H13(845); ! Exact match found for rate rule [Cds-CdH_Cds-HH;CsJ-CsHH] ! Multiplied by reaction path degeneracy 2 C5H7(535)+C4H6(30)=C9H13(845) 2.680e+03 2.410 6.490

2138.

⇔

R_Addition_MultipleBond

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+3.3	+4.5	+5.0	+5.4

H298 (kcal/mol) = -31.49
S298 (cal/mol*K) = -36.61
G298 (kcal/mol) = -20.58

! Template reaction: R_Addition_MultipleBond ! Flux pairs: C4H6(30), C9H13(846); C5H7(535), C9H13(846); ! Exact match found for rate rule [Cds-HH_Cds-CdH;CsJ-CsHH] ! Multiplied by reaction path degeneracy 2 C5H7(535)+C4H6(30)=C9H13(846) 4.780e+03 2.410 1.950

2139.

⇔

1,4_Linear_birad_scission

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+13.0	+13.0	+13.0	+13.0

Arrhenius(A=(1e+13,'s^-1'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [RJJ] Multiplied by reaction path degeneracy 2""")

H298 (kcal/mol) = -32.27
S298 (cal/mol*K) = 27.79
G298 (kcal/mol) = -40.56

! Template reaction: 1,4_Linear_birad_scission ! Flux pairs: C9H13(847), C4H6(30); C9H13(847), C5H7(535); ! Exact match found for rate rule [RJJ] ! Multiplied by reaction path degeneracy 2 C9H13(847)=C5H7(535)+C4H6(30) 1.000e+13 0.000 0.000

2140.

⇔

1,4_Linear_birad_scission

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+13.0	+13.0	+13.0	+13.0

Arrhenius(A=(1e+13,'s^-1'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [RJJ] Multiplied by reaction path degeneracy 2""")

H298 (kcal/mol) = -33.89
S298 (cal/mol*K) = 29.24
G298 (kcal/mol) = -42.61

! Template reaction: 1,4_Linear_birad_scission ! Flux pairs: C9H13(848), C4H6(30); C9H13(848), C5H7(535); ! Exact match found for rate rule [RJJ] ! Multiplied by reaction path degeneracy 2 C9H13(848)=C5H7(535)+C4H6(30) 1.000e+13 0.000 0.000

2141.

⇔

1,4_Linear_birad_scission

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+13.0	+13.0	+13.0	+13.0

Arrhenius(A=(1e+13,'s^-1'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [RJJ] Multiplied by reaction path degeneracy 2""")

H298 (kcal/mol) = -46.03
S298 (cal/mol*K) = 25.91
G298 (kcal/mol) = -53.76

! Template reaction: 1,4_Linear_birad_scission ! Flux pairs: C9H13(849), C4H6(30); C9H13(849), C5H7(535); ! Exact match found for rate rule [RJJ] ! Multiplied by reaction path degeneracy 2 C9H13(849)=C5H7(535)+C4H6(30) 1.000e+13 0.000 0.000

2142.

⇔

1,4_Linear_birad_scission

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+13.0	+13.0	+13.0	+13.0

Arrhenius(A=(1e+13,'s^-1'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [RJJ] Multiplied by reaction path degeneracy 2""")

H298 (kcal/mol) = -47.65
S298 (cal/mol*K) = 27.36
G298 (kcal/mol) = -55.81

! Template reaction: 1,4_Linear_birad_scission ! Flux pairs: C9H13(850), C4H6(30); C9H13(850), C5H7(535); ! Exact match found for rate rule [RJJ] ! Multiplied by reaction path degeneracy 2 C9H13(850)=C5H7(535)+C4H6(30) 1.000e+13 0.000 0.000

2143.

⇔

Diels_alder_addition

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	-10.6	-3.5	-0.9	+0.5

H298 (kcal/mol) = -52.54
S298 (cal/mol*K) = -41.16
G298 (kcal/mol) = -40.28

! Template reaction: Diels_alder_addition ! Flux pairs: C4H6(30), C9H13(851); C5H7(535), C9H13(851); ! Estimated using an average for rate rule [diene_unsub_unsub_out;diene_in_2H;yne] ! Multiplied by reaction path degeneracy 4 C5H7(535)+C4H6(30)=C9H13(851) 4.880e-01 2.980 28.100

2144.

⇔

Disproportionation

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+6.4	+6.3	+6.3	+6.2

H298 (kcal/mol) = -50.76
S298 (cal/mol*K) = -3.51
G298 (kcal/mol) = -49.72

! Template reaction: Disproportionation ! Flux pairs: C4H7(52), C4H8(27); C5H7(535), C5H6(547); ! Estimated using template [C_rad/H/OneDeC;C/H2/Nd_Rrad] for rate rule [C_rad/H/OneDeC;C/H2/Nd_Csrad] ! Multiplied by reaction path degeneracy 2 C5H7(535)+C4H7(52)=C5H6(547)+C4H8(27) 1.526e+12 0.000 -0.550

2145.

⇔

Disproportionation

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+6.9	+6.8	+6.7	+6.7

H298 (kcal/mol) = -55.79
S298 (cal/mol*K) = -7.45
G298 (kcal/mol) = -53.57

! Template reaction: Disproportionation ! Flux pairs: C4H7(52), C4H6(30); C5H7(535), C5H8(532); ! Estimated using template [C_rad/H2/Cs;Cmethyl_Csrad] for rate rule [C_rad/H2/Cs;Cmethyl_Csrad/H/Cd] ! Multiplied by reaction path degeneracy 3 C5H7(535)+C4H7(52)=C5H8(532)+C4H6(30) 6.900e+13 -0.350 0.000

2146.

⇔

Disproportionation

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+3.4	+4.7	+5.1	+5.3

Arrhenius(A=(9.64e+11,'cm^3/(mol*s)','*|/',2), n=0, Ea=(25.104,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""Exact match found for rate rule [C_rad/H2/Cs;Cdpri_Csrad]""")

H298 (kcal/mol) = -43.02
S298 (cal/mol*K) = -4.25
G298 (kcal/mol) = -41.76

! Template reaction: Disproportionation ! Flux pairs: C4H7(52), C4H6(140); C5H7(535), C5H8(532); ! Exact match found for rate rule [C_rad/H2/Cs;Cdpri_Csrad] C5H7(535)+C4H7(52)=C5H8(532)+C4H6(140) 9.640e+11 0.000 6.000

2147.

⇔

Disproportionation

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+5.2	+5.5	+5.7	+5.8

H298 (kcal/mol) = -55.53
S298 (cal/mol*K) = -2.29
G298 (kcal/mol) = -54.85

! Template reaction: Disproportionation ! Flux pairs: C4H6(54), C5H7(535); C5H8(813), C4H7(52); ! Estimated using average of templates [Y_rad_birad_trirad_quadrad;Cd_Cdrad] + [Y_rad;CH_d_Rrad] for rate rule [Y_rad;Cd_Cdrad] C5H8(813)+C4H6(54)=C5H7(535)+C4H7(52) 6.474e+10 0.321 1.090

2148.

⇔

Disproportionation

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+5.5	+5.8	+6.0	+6.1

H298 (kcal/mol) = -53.33
S298 (cal/mol*K) = -2.71
G298 (kcal/mol) = -52.53

! Template reaction: Disproportionation ! Flux pairs: C4H6(54), C5H7(535); C5H8(471), C4H7(52); ! Estimated using average of templates [Y_rad_birad_trirad_quadrad;Cd_Cdrad] + [Y_rad;CH_d_Rrad] for rate rule [Y_rad;Cd_Cdrad] ! Multiplied by reaction path degeneracy 2 C5H8(471)+C4H6(54)=C5H7(535)+C4H7(52) 1.295e+11 0.321 1.090

2149.

⇔

Disproportionation

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+6.1	+6.5	+6.7	+6.9

Arrhenius(A=(3.22368,'m^3/(mol*s)'), n=1.90225, Ea=(-4.73001,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [Y_rad;CH_d_Rrad] for rate rule [Cd_pri_rad;Cd_Cdrad]""")

H298 (kcal/mol) = -71.93
S298 (cal/mol*K) = -9.36
G298 (kcal/mol) = -69.15

! Template reaction: Disproportionation ! Flux pairs: C4H6(105), C5H7(535); C5H8(813), C4H7(52); ! Estimated using template [Y_rad;CH_d_Rrad] for rate rule [Cd_pri_rad;Cd_Cdrad] C5H8(813)+C4H6(105)=C5H7(535)+C4H7(52) 3.224e+06 1.902 -1.131

2150.

⇔

Disproportionation

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+6.4	+6.8	+7.0	+7.2

H298 (kcal/mol) = -69.73
S298 (cal/mol*K) = -9.78
G298 (kcal/mol) = -66.82

! Template reaction: Disproportionation ! Flux pairs: C4H6(105), C5H7(535); C5H8(471), C4H7(52); ! Estimated using template [Y_rad;CH_d_Rrad] for rate rule [Cd_pri_rad;Cd_Cdrad] ! Multiplied by reaction path degeneracy 2 C5H8(471)+C4H6(105)=C5H7(535)+C4H7(52) 6.447e+06 1.902 -1.131

2151.

⇔

Disproportionation

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+6.8	+7.1	+7.2	+7.3

Arrhenius(A=(215079,'m^3/(mol*s)'), n=0.607794, Ea=(1.90603,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [Y_rad;XH_s_Rrad] Multiplied by reaction path degeneracy 4""")

H298 (kcal/mol) = -78.55
S298 (cal/mol*K) = -18.33
G298 (kcal/mol) = -73.09

! Template reaction: Disproportionation ! Flux pairs: C5H6(810), C5H7(535); C4H8(57), C4H7(52); ! Estimated using an average for rate rule [Y_rad;XH_s_Rrad] ! Multiplied by reaction path degeneracy 4 C5H6(810)+C4H8(57)=C5H7(535)+C4H7(52) 2.151e+11 0.608 0.456

2152.

⇔

Disproportionation

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+6.7	+6.6	+6.6	+6.5

Arrhenius(A=(3.052e+12,'cm^3/(mol*s)'), n=0, Ea=(-2.3012,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Estimated using an average for rate rule [C_rad/H/OneDeC;XH_s_Rrad] Multiplied by reaction path degeneracy 4""")

H298 (kcal/mol) = -67.10
S298 (cal/mol*K) = -12.75
G298 (kcal/mol) = -63.30

! Template reaction: Disproportionation ! Flux pairs: C5H6(811), C5H7(535); C4H8(57), C4H7(52); ! Estimated using an average for rate rule [C_rad/H/OneDeC;XH_s_Rrad] ! Multiplied by reaction path degeneracy 4 C5H6(811)+C4H8(57)=C5H7(535)+C4H7(52) 3.052e+12 0.000 -0.550

2153.

⇔

Disproportionation

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+7.0	+6.9	+6.9	+6.9

H298 (kcal/mol) = -75.90
S298 (cal/mol*K) = -18.67
G298 (kcal/mol) = -70.34

! Template reaction: Disproportionation ! Flux pairs: C5H6(810), C5H7(535); C4H8(144), C4H7(52); ! Estimated using an average for rate rule [Y_rad;Cmethyl_Csrad] ! Multiplied by reaction path degeneracy 6 C5H6(810)+C4H8(144)=C5H7(535)+C4H7(52) 3.336e+13 -0.192 -0.001

2154.

⇔

Disproportionation

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+6.5	+6.4	+6.3	+6.3

H298 (kcal/mol) = -64.45
S298 (cal/mol*K) = -13.09
G298 (kcal/mol) = -60.55

! Template reaction: Disproportionation ! Flux pairs: C5H6(811), C5H7(535); C4H8(144), C4H7(52); ! Estimated using average of templates [C_sec_rad;Cmethyl_Csrad] + [C_rad/H/OneDeC;XH_s_Rrad] for rate rule [C_rad/H/OneDeC;Cmethyl_Csrad] ! Multiplied by reaction path degeneracy 6 C5H6(811)+C4H8(144)=C5H7(535)+C4H7(52) 4.711e+12 -0.117 -0.275

2155.

⇔

H_Abstraction

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+1.6	+3.8	+4.9	+5.7

Arrhenius(A=(9.33e-11,'m^3/(mol*s)'), n=4.87, Ea=(14.644,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [C/H3/Cs\H2\Cs;Cd_rad] for rate rule [C/H3/Cs\H2\Cs;Cd_pri_rad] Multiplied by reaction path degeneracy 3""")

H298 (kcal/mol) = -3.50
S298 (cal/mol*K) = -0.52
G298 (kcal/mol) = -3.34

! Template reaction: H_Abstraction ! Flux pairs: C4H6(105), C4H7(52); C5H8(532), C5H7(535); ! Estimated using template [C/H3/Cs\H2\Cs;Cd_rad] for rate rule [C/H3/Cs\H2\Cs;Cd_pri_rad] ! Multiplied by reaction path degeneracy 3 C5H8(532)+C4H6(105)=C5H7(535)+C4H7(52) 9.330e-05 4.870 3.500

2156.

⇔

H_Abstraction

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	-1.9	+2.1	+3.7	+4.7

Arrhenius(A=(0.00494,'cm^3/(mol*s)'), n=4.34, Ea=(50.6264,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [C/H2/CtCs;C_rad/H/CdCs] Multiplied by reaction path degeneracy 2""")

H298 (kcal/mol) = 1.91
S298 (cal/mol*K) = 2.52
G298 (kcal/mol) = 1.16

! Template reaction: H_Abstraction ! Flux pairs: C4H7(52), C4H8(27); C5H7(535), C5H6(811); ! Exact match found for rate rule [C/H2/CtCs;C_rad/H/CdCs] ! Multiplied by reaction path degeneracy 2 C5H7(535)+C4H7(52)=C5H6(811)+C4H8(27) 4.940e-03 4.340 12.100

2157.

⇔

H_Abstraction

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	-0.0	+2.9	+4.2	+5.1

Arrhenius(A=(0.000508,'cm^3/(mol*s)'), n=4.59, Ea=(29.9574,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Estimated using template [C/H2/Cd\H_Cd\H2/Cs\H3;Y_rad] for rate rule [C/H2/Cd\H_Cd\H2/Cs\H3;Ct_rad/Ct] Multiplied by reaction path degeneracy 2""")

H298 (kcal/mol) = -47.61
S298 (cal/mol*K) = -5.08
G298 (kcal/mol) = -46.10

! Template reaction: H_Abstraction ! Flux pairs: C4H8(27), C4H7(52); C5H6(812), C5H7(535); ! Estimated using template [C/H2/Cd\H_Cd\H2/Cs\H3;Y_rad] for rate rule [C/H2/Cd\H_Cd\H2/Cs\H3;Ct_rad/Ct] ! Multiplied by reaction path degeneracy 2 C5H6(812)+C4H8(27)=C5H7(535)+C4H7(52) 5.080e-04 4.590 7.160

2158.

⇔

R_Addition_MultipleBond

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+1.3	+3.2	+4.0	+4.5

Arrhenius(A=(0.00139856,'m^3/(mol*s)'), n=2.42133, Ea=(22.5959,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [Cds_Cds;CsJ-CsHH]""")

H298 (kcal/mol) = -6.89
S298 (cal/mol*K) = -30.90
G298 (kcal/mol) = 2.32

! Template reaction: R_Addition_MultipleBond ! Flux pairs: C4H7(52), C9H14(852); C5H7(535), C9H14(852); ! Estimated using an average for rate rule [Cds_Cds;CsJ-CsHH] C5H7(535)+C4H7(52)=C9H14(852) 1.399e+03 2.421 5.401

2159.

⇔

R_Addition_MultipleBond

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+1.9	+3.7	+4.5	+5.0

Arrhenius(A=(0.00319385,'m^3/(mol*s)'), n=2.443, Ea=(21.4376,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [Cd_R;CsJ-CsHH]""")

H298 (kcal/mol) = -8.90
S298 (cal/mol*K) = -26.35
G298 (kcal/mol) = -1.05

! Template reaction: R_Addition_MultipleBond ! Flux pairs: C4H7(52), C9H14(853); C5H7(535), C9H14(853); ! Estimated using an average for rate rule [Cd_R;CsJ-CsHH] C5H7(535)+C4H7(52)=C9H14(853) 3.194e+03 2.443 5.124

2160.

⇔

R_Addition_MultipleBond

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	-1.6	+2.4	+3.9	+4.7

Arrhenius(A=(25400,'cm^3/(mol*s)'), n=2.41, Ea=(62.1324,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [Ct-Cs_Ct-H;CsJ-CdCsH]""")

H298 (kcal/mol) = -8.14
S298 (cal/mol*K) = -35.11
G298 (kcal/mol) = 2.32

! Template reaction: R_Addition_MultipleBond ! Flux pairs: C4H7(52), C9H14(854); C5H7(535), C9H14(854); ! Exact match found for rate rule [Ct-Cs_Ct-H;CsJ-CdCsH] C5H7(535)+C4H7(52)=C9H14(854) 2.540e+04 2.410 14.850

2161.

⇔

R_Addition_MultipleBond

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	-0.8	+2.8	+4.2	+5.0

Arrhenius(A=(32700,'cm^3/(mol*s)'), n=2.41, Ea=(55.438,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [Ct-H_Ct-Cs;CsJ-CdCsH]""")

H298 (kcal/mol) = -9.76
S298 (cal/mol*K) = -33.66
G298 (kcal/mol) = 0.27

! Template reaction: R_Addition_MultipleBond ! Flux pairs: C4H7(52), C9H14(855); C5H7(535), C9H14(855); ! Exact match found for rate rule [Ct-H_Ct-Cs;CsJ-CdCsH] C5H7(535)+C4H7(52)=C9H14(855) 3.270e+04 2.410 13.250

2162.

⇔

1,4_Linear_birad_scission

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+13.0	+13.0	+13.0	+13.0

Arrhenius(A=(1e+13,'s^-1'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [RJJ] Multiplied by reaction path degeneracy 2""")

H298 (kcal/mol) = -54.56
S298 (cal/mol*K) = 17.54
G298 (kcal/mol) = -59.79

! Template reaction: 1,4_Linear_birad_scission ! Flux pairs: C9H14(856), C4H7(52); C9H14(856), C5H7(535); ! Exact match found for rate rule [RJJ] ! Multiplied by reaction path degeneracy 2 C9H14(856)=C5H7(535)+C4H7(52) 1.000e+13 0.000 0.000

2163.

⇔

1,4_Linear_birad_scission

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+13.0	+13.0	+13.0	+13.0

Arrhenius(A=(1e+13,'s^-1'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [RJJ] Multiplied by reaction path degeneracy 2""")

H298 (kcal/mol) = -56.18
S298 (cal/mol*K) = 18.99
G298 (kcal/mol) = -61.84

! Template reaction: 1,4_Linear_birad_scission ! Flux pairs: C9H14(857), C4H7(52); C9H14(857), C5H7(535); ! Exact match found for rate rule [RJJ] ! Multiplied by reaction path degeneracy 2 C9H14(857)=C5H7(535)+C4H7(52) 1.000e+13 0.000 0.000

2164.

⇔

1,4_Linear_birad_scission

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+13.3	+13.3	+13.3	+13.3

Arrhenius(A=(2e+13,'s^-1'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [RJJ] Multiplied by reaction path degeneracy 4""")

H298 (kcal/mol) = -55.22
S298 (cal/mol*K) = 22.10
G298 (kcal/mol) = -61.81

! Template reaction: 1,4_Linear_birad_scission ! Flux pairs: C9H14(858), C4H7(52); C9H14(858), C5H7(535); ! Exact match found for rate rule [RJJ] ! Multiplied by reaction path degeneracy 4 C9H14(858)=C5H7(535)+C4H7(52) 2.000e+13 0.000 0.000

2165.

⇔

1,4_Linear_birad_scission

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+13.3	+13.3	+13.3	+13.3

Arrhenius(A=(2e+13,'s^-1'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [RJJ] Multiplied by reaction path degeneracy 4""")

H298 (kcal/mol) = -57.84
S298 (cal/mol*K) = 23.55
G298 (kcal/mol) = -64.86

! Template reaction: 1,4_Linear_birad_scission ! Flux pairs: C9H14(859), C4H7(52); C9H14(859), C5H7(535); ! Exact match found for rate rule [RJJ] ! Multiplied by reaction path degeneracy 4 C9H14(859)=C5H7(535)+C4H7(52) 2.000e+13 0.000 0.000

2166.

⇔

R_Recombination

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+7.7	+7.5	+7.4	+7.3

Arrhenius(A=(9.79337e+08,'m^3/(mol*s)'), n=-0.525, Ea=(-1.046,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [C_sec_rad;C_rad/H2/Cs] for rate rule [C_rad/H/CdCs;C_rad/H2/Cs]""")

H298 (kcal/mol) = -73.43
S298 (cal/mol*K) = -40.75
G298 (kcal/mol) = -61.29

! Template reaction: R_Recombination ! Flux pairs: C4H7(52), C9H14(860); C5H7(535), C9H14(860); ! Estimated using template [C_sec_rad;C_rad/H2/Cs] for rate rule [C_rad/H/CdCs;C_rad/H2/Cs] C5H7(535)+C4H7(52)=C9H14(860) 9.793e+14 -0.525 -0.250

2167.

⇔

Disproportionation

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+6.5	+6.5	+6.5	+6.5

H298 (kcal/mol) = -53.87
S298 (cal/mol*K) = -6.10
G298 (kcal/mol) = -52.06

! Template reaction: Disproportionation ! Flux pairs: C4H7(52), C4H8(43); C5H7(535), C5H6(547); ! Exact match found for rate rule [C_rad/H2/Cd;C/H2/Nd_Csrad] ! Multiplied by reaction path degeneracy 2 C5H7(535)+C4H7(52)=C5H6(547)+C4H8(43) 2.900e+12 0.000 -0.130

2168.

⇔

Disproportionation

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+6.5	+6.6	+6.7	+6.8

H298 (kcal/mol) = -78.55
S298 (cal/mol*K) = -18.33
G298 (kcal/mol) = -73.09

! Template reaction: Disproportionation ! Flux pairs: C5H6(810), C5H7(535); C4H8(145), C4H7(52); ! Estimated using an average for rate rule [Y_rad;C/H2/Nd_Csrad] ! Multiplied by reaction path degeneracy 2 C5H6(810)+C4H8(145)=C5H7(535)+C4H7(52) 2.363e+11 0.419 0.065

2169.

⇔

Disproportionation

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+6.4	+6.3	+6.3	+6.2

H298 (kcal/mol) = -67.10
S298 (cal/mol*K) = -12.75
G298 (kcal/mol) = -63.30

! Template reaction: Disproportionation ! Flux pairs: C5H6(811), C5H7(535); C4H8(145), C4H7(52); ! Estimated using template [C_rad/H/OneDeC;C/H2/Nd_Rrad] for rate rule [C_rad/H/OneDeC;C/H2/Nd_Csrad] ! Multiplied by reaction path degeneracy 2 C5H6(811)+C4H8(145)=C5H7(535)+C4H7(52) 1.526e+12 0.000 -0.550

2170.

⇔

H_Abstraction

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	-1.4	+2.0	+3.5	+4.4

Arrhenius(A=(0.00128,'cm^3/(mol*s)'), n=4.34, Ea=(40.5848,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [Cd/H/NonDeC;C_rad/H2/Cs]""")

H298 (kcal/mol) = 7.90
S298 (cal/mol*K) = -1.61
G298 (kcal/mol) = 8.38

! Template reaction: H_Abstraction ! Flux pairs: C4H7(52), C4H6(143); C5H7(535), C5H8(532); ! Exact match found for rate rule [Cd/H/NonDeC;C_rad/H2/Cs] C5H7(535)+C4H7(52)=C5H8(532)+C4H6(143) 1.280e-03 4.340 9.700

2171.

⇔

H_Abstraction

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	-1.3	+2.5	+4.1	+5.1

Arrhenius(A=(0.00976,'cm^3/(mol*s)'), n=4.34, Ea=(48.116,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Estimated using template [C/H2/CtCs;C_rad/H2/Cd] for rate rule [C/H2/CtCs;C_rad/H2/Cd\H_Cd\H2] Multiplied by reaction path degeneracy 2""")

H298 (kcal/mol) = -1.20
S298 (cal/mol*K) = -0.07
G298 (kcal/mol) = -1.18

! Template reaction: H_Abstraction ! Flux pairs: C4H7(52), C4H8(43); C5H7(535), C5H6(811); ! Estimated using template [C/H2/CtCs;C_rad/H2/Cd] for rate rule [C/H2/CtCs;C_rad/H2/Cd\H_Cd\H2] ! Multiplied by reaction path degeneracy 2 C5H7(535)+C4H7(52)=C5H6(811)+C4H8(43) 9.760e-03 4.340 11.500

2172.

⇔

H_Abstraction

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+2.9	+5.2	+6.3	+7.0

H298 (kcal/mol) = -44.50
S298 (cal/mol*K) = -2.49
G298 (kcal/mol) = -43.76

! Template reaction: H_Abstraction ! Flux pairs: C4H8(43), C4H7(52); C5H6(812), C5H7(535); ! Estimated using template [C/H3/Cd\H_Cd\H\Cs;Y_rad] for rate rule [C/H3/Cd\H_Cd\H\Cs;Ct_rad/Ct] ! Multiplied by reaction path degeneracy 6 C5H6(812)+C4H8(43)=C5H7(535)+C4H7(52) 5.838e+00 3.867 5.322

2173.

⇔

R_Addition_MultipleBond

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+1.9	+3.7	+4.5	+5.0

Arrhenius(A=(0.00319385,'m^3/(mol*s)'), n=2.443, Ea=(21.4376,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [Cd_R;CsJ-CsHH]""")

H298 (kcal/mol) = -6.89
S298 (cal/mol*K) = -31.20
G298 (kcal/mol) = 2.41

! Template reaction: R_Addition_MultipleBond ! Flux pairs: C4H7(52), C9H14(861); C5H7(535), C9H14(861); ! Estimated using an average for rate rule [Cd_R;CsJ-CsHH] C5H7(535)+C4H7(52)=C9H14(861) 3.194e+03 2.443 5.124

2174.

⇔

R_Addition_MultipleBond

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	-0.9	+3.1	+4.6	+5.5

Arrhenius(A=(146000,'cm^3/(mol*s)'), n=2.41, Ea=(63.1366,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [Ct-Cs_Ct-H;CsJ-CdHH]""")

H298 (kcal/mol) = -9.00
S298 (cal/mol*K) = -31.52
G298 (kcal/mol) = 0.39

! Template reaction: R_Addition_MultipleBond ! Flux pairs: C4H7(52), C9H14(862); C5H7(535), C9H14(862); ! Exact match found for rate rule [Ct-Cs_Ct-H;CsJ-CdHH] C5H7(535)+C4H7(52)=C9H14(862) 1.460e+05 2.410 15.090

2175.

⇔

R_Addition_MultipleBond

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	-0.1	+3.2	+4.5	+5.2

Arrhenius(A=(267000,'cm^3/(mol*s)'), n=2.15, Ea=(51.4632,'kJ/mol'), T0=(1,'K'), comment="""Ct-H_Ct-Cs;CsJ-CdHH from training reaction 34 Exact match found for rate rule [Ct-H_Ct-Cs;CsJ-CdHH]""")

H298 (kcal/mol) = -10.62
S298 (cal/mol*K) = -30.07
G298 (kcal/mol) = -1.66

! Template reaction: R_Addition_MultipleBond ! Flux pairs: C4H7(52), C9H14(863); C5H7(535), C9H14(863); ! Ct-H_Ct-Cs;CsJ-CdHH from training reaction 34 ! Exact match found for rate rule [Ct-H_Ct-Cs;CsJ-CdHH] C5H7(535)+C4H7(52)=C9H14(863) 2.670e+05 2.150 12.300

2176.

⇔

1,4_Linear_birad_scission

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+13.0	+13.0	+13.0	+13.0

Arrhenius(A=(1e+13,'s^-1'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [RJJ] Multiplied by reaction path degeneracy 2""")

H298 (kcal/mol) = -55.22
S298 (cal/mol*K) = 22.40
G298 (kcal/mol) = -61.90

! Template reaction: 1,4_Linear_birad_scission ! Flux pairs: C9H14(864), C4H7(52); C9H14(864), C5H7(535); ! Exact match found for rate rule [RJJ] ! Multiplied by reaction path degeneracy 2 C9H14(864)=C5H7(535)+C4H7(52) 1.000e+13 0.000 0.000

2177.

⇔

1,4_Linear_birad_scission

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+13.0	+13.0	+13.0	+13.0

Arrhenius(A=(1e+13,'s^-1'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [RJJ] Multiplied by reaction path degeneracy 2""")

H298 (kcal/mol) = -57.84
S298 (cal/mol*K) = 23.85
G298 (kcal/mol) = -64.95

! Template reaction: 1,4_Linear_birad_scission ! Flux pairs: C9H14(865), C4H7(52); C9H14(865), C5H7(535); ! Exact match found for rate rule [RJJ] ! Multiplied by reaction path degeneracy 2 C9H14(865)=C5H7(535)+C4H7(52) 1.000e+13 0.000 0.000

2178.

⇔

R_Recombination

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+7.4	+7.3	+7.3	+7.3

Arrhenius(A=(2.05e+13,'cm^3/(mol*s)'), n=0, Ea=(-0.54392,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""Exact match found for rate rule [C_rad/H2/Cd;C_rad/H2/Cs]""")

H298 (kcal/mol) = -74.38
S298 (cal/mol*K) = -38.90
G298 (kcal/mol) = -62.79

! Template reaction: R_Recombination ! Flux pairs: C4H7(52), C9H14(866); C5H7(535), C9H14(866); ! Exact match found for rate rule [C_rad/H2/Cd;C_rad/H2/Cs] C5H7(535)+C4H7(52)=C9H14(866) 2.050e+13 0.000 -0.130

2179.

⇔

Disproportionation

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+5.6	+5.9	+6.2	+6.4

Arrhenius(A=(1.13842,'m^3/(mol*s)'), n=1.87, Ea=(-4.64424,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [Cs_rad;CH_d_Rrad] for rate rule [C_rad/H2/Cd;Cd_Cdrad]""")

H298 (kcal/mol) = -55.53
S298 (cal/mol*K) = -3.67
G298 (kcal/mol) = -54.44

! Template reaction: Disproportionation ! Flux pairs: C3H5(40), C5H7(535); C5H8(813), C3H6(18); ! Estimated using template [Cs_rad;CH_d_Rrad] for rate rule [C_rad/H2/Cd;Cd_Cdrad] C5H8(813)+C3H5(40)=C5H7(535)+C3H6(18) 1.138e+06 1.870 -1.110

2180.

⇔

Disproportionation

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+5.9	+6.2	+6.5	+6.7

Arrhenius(A=(2.27684,'m^3/(mol*s)'), n=1.87, Ea=(-4.64424,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [Cs_rad;CH_d_Rrad] for rate rule [C_rad/H2/Cd;Cd_Cdrad] Multiplied by reaction path degeneracy 2""")

H298 (kcal/mol) = -53.33
S298 (cal/mol*K) = -4.09
G298 (kcal/mol) = -52.12

! Template reaction: Disproportionation ! Flux pairs: C3H5(40), C5H7(535); C5H8(471), C3H6(18); ! Estimated using template [Cs_rad;CH_d_Rrad] for rate rule [C_rad/H2/Cd;Cd_Cdrad] ! Multiplied by reaction path degeneracy 2 C3H5(40)+C5H8(471)=C5H7(535)+C3H6(18) 2.277e+06 1.870 -1.110

2181.

⇔

Disproportionation

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+6.1	+6.5	+6.7	+6.9

Arrhenius(A=(3.22368,'m^3/(mol*s)'), n=1.90225, Ea=(-4.73001,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [Y_rad;CH_d_Rrad] for rate rule [Cd_pri_rad;Cd_Cdrad]""")

H298 (kcal/mol) = -78.53
S298 (cal/mol*K) = -6.81
G298 (kcal/mol) = -76.50

! Template reaction: Disproportionation ! Flux pairs: C3H5(32), C5H7(535); C5H8(813), C3H6(18); ! Estimated using template [Y_rad;CH_d_Rrad] for rate rule [Cd_pri_rad;Cd_Cdrad] C5H8(813)+C3H5(32)=C5H7(535)+C3H6(18) 3.224e+06 1.902 -1.131

2182.

⇔

Disproportionation

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+6.4	+6.8	+7.0	+7.2

H298 (kcal/mol) = -76.33
S298 (cal/mol*K) = -7.23
G298 (kcal/mol) = -74.18

! Template reaction: Disproportionation ! Flux pairs: C3H5(32), C5H7(535); C5H8(471), C3H6(18); ! Estimated using template [Y_rad;CH_d_Rrad] for rate rule [Cd_pri_rad;Cd_Cdrad] ! Multiplied by reaction path degeneracy 2 C3H5(32)+C5H8(471)=C5H7(535)+C3H6(18) 6.447e+06 1.902 -1.131

2183.

⇔

Disproportionation

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+6.5	+6.6	+6.7	+6.8

H298 (kcal/mol) = -65.36
S298 (cal/mol*K) = -10.61
G298 (kcal/mol) = -62.20

! Template reaction: Disproportionation ! Flux pairs: C5H6(810), C5H7(535); C3H7(14), C3H6(18); ! Estimated using an average for rate rule [Y_rad;C/H2/Nd_Csrad] ! Multiplied by reaction path degeneracy 2 C5H6(810)+C3H7(14)=C5H7(535)+C3H6(18) 2.363e+11 0.419 0.065

2184.

⇔

Disproportionation

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+6.4	+6.3	+6.3	+6.2

H298 (kcal/mol) = -53.91
S298 (cal/mol*K) = -5.03
G298 (kcal/mol) = -52.41

! Template reaction: Disproportionation ! Flux pairs: C5H6(811), C5H7(535); C3H7(14), C3H6(18); ! Estimated using template [C_rad/H/OneDeC;C/H2/Nd_Rrad] for rate rule [C_rad/H/OneDeC;C/H2/Nd_Csrad] ! Multiplied by reaction path degeneracy 2 C5H6(811)+C3H7(14)=C5H7(535)+C3H6(18) 1.526e+12 0.000 -0.550

2185.

⇔

Disproportionation

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+7.0	+6.9	+6.9	+6.9

H298 (kcal/mol) = -62.71
S298 (cal/mol*K) = -10.33
G298 (kcal/mol) = -59.64

! Template reaction: Disproportionation ! Flux pairs: C5H6(810), C5H7(535); C3H7(19), C3H6(18); ! Estimated using an average for rate rule [Y_rad;Cmethyl_Csrad] ! Multiplied by reaction path degeneracy 6 C5H6(810)+C3H7(19)=C5H7(535)+C3H6(18) 3.336e+13 -0.192 -0.001

2186.

⇔

Disproportionation

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+6.5	+6.4	+6.3	+6.3

H298 (kcal/mol) = -51.26
S298 (cal/mol*K) = -4.75
G298 (kcal/mol) = -49.85

! Template reaction: Disproportionation ! Flux pairs: C5H6(811), C5H7(535); C3H7(19), C3H6(18); ! Estimated using average of templates [C_sec_rad;Cmethyl_Csrad] + [C_rad/H/OneDeC;XH_s_Rrad] for rate rule [C_rad/H/OneDeC;Cmethyl_Csrad] ! Multiplied by reaction path degeneracy 6 C5H6(811)+C3H7(19)=C5H7(535)+C3H6(18) 4.711e+12 -0.117 -0.275

2187.

⇔

H_Abstraction

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+1.0	+3.4	+4.5	+5.2

H298 (kcal/mol) = -12.90
S298 (cal/mol*K) = -5.17
G298 (kcal/mol) = -11.36

! Template reaction: H_Abstraction ! Flux pairs: C3H6(18), C3H5(40); C5H7(535), C5H8(532); ! Estimated using an average for rate rule [C/H3/Cd\H_Cd\H2;C_rad/H2/Cs] ! Multiplied by reaction path degeneracy 3 C5H7(535)+C3H6(18)=C5H8(532)+C3H5(40) 1.008e-04 4.750 4.130

2188.

⇔

H_Abstraction

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	-1.4	+2.0	+3.5	+4.4

Arrhenius(A=(0.00128,'cm^3/(mol*s)'), n=4.34, Ea=(40.5848,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [Cd/H/NonDeC;C_rad/H2/Cs]""")

H298 (kcal/mol) = 7.90
S298 (cal/mol*K) = -1.61
G298 (kcal/mol) = 8.38

! Template reaction: H_Abstraction ! Flux pairs: C3H6(18), C3H5(39); C5H7(535), C5H8(532); ! Exact match found for rate rule [Cd/H/NonDeC;C_rad/H2/Cs] C5H7(535)+C3H6(18)=C5H8(532)+C3H5(39) 1.280e-03 4.340 9.700

2189.

⇔

H_Abstraction

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+1.6	+3.8	+4.9	+5.7

H298 (kcal/mol) = -10.10
S298 (cal/mol*K) = 2.03
G298 (kcal/mol) = -10.70

! Template reaction: H_Abstraction ! Flux pairs: C3H5(32), C3H6(18); C5H8(532), C5H7(535); ! Estimated using template [C/H3/Cs\H2\Cs;Cd_rad] for rate rule [C/H3/Cs\H2\Cs;Cd_Cd\H\Cs_pri_rad] ! Multiplied by reaction path degeneracy 3 C5H8(532)+C3H5(32)=C5H7(535)+C3H6(18) 9.330e-05 4.870 3.500

2190.

⇔

R_Addition_MultipleBond

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+0.7	+2.8	+3.7	+4.2

Arrhenius(A=(1020,'cm^3/(mol*s)'), n=2.41, Ea=(27.3634,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [Cds-CsH_Cds-HH;CsJ-CsHH]""")

H298 (kcal/mol) = -20.88
S298 (cal/mol*K) = -37.93
G298 (kcal/mol) = -9.58

! Template reaction: R_Addition_MultipleBond ! Flux pairs: C3H6(18), C8H13(867); C5H7(535), C8H13(867); ! Exact match found for rate rule [Cds-CsH_Cds-HH;CsJ-CsHH] C5H7(535)+C3H6(18)=C8H13(867) 1.020e+03 2.410 6.540

2191.

⇔

R_Addition_MultipleBond

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+1.9	+3.8	+4.6	+5.0

H298 (kcal/mol) = -22.09
S298 (cal/mol*K) = -33.83
G298 (kcal/mol) = -12.01

! Template reaction: R_Addition_MultipleBond ! Flux pairs: C3H6(18), C8H13(868); C5H7(535), C8H13(868); ! Estimated using average of templates [Cds-HH_Cds-CsH;CsJ-CsHH] + [Cds-HH_Cds-Cs\H3/H;CsJ] for rate rule [Cds-HH_Cds-Cs\H3/H;CsJ-CsHH] C5H7(535)+C3H6(18)=C8H13(868) 2.331e+03 2.486 4.895

2192.

⇔

1,4_Linear_birad_scission

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+13.0	+13.0	+13.0	+13.0

Arrhenius(A=(1e+13,'s^-1'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [RJJ] Multiplied by reaction path degeneracy 2""")

H298 (kcal/mol) = -41.37
S298 (cal/mol*K) = 25.03
G298 (kcal/mol) = -48.83

! Template reaction: 1,4_Linear_birad_scission ! Flux pairs: C8H13(869), C3H6(18); C8H13(869), C5H7(535); ! Exact match found for rate rule [RJJ] ! Multiplied by reaction path degeneracy 2 C8H13(869)=C5H7(535)+C3H6(18) 1.000e+13 0.000 0.000

2193.

⇔

1,4_Linear_birad_scission

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+13.0	+13.0	+13.0	+13.0

Arrhenius(A=(1e+13,'s^-1'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [RJJ] Multiplied by reaction path degeneracy 2""")

H298 (kcal/mol) = -42.99
S298 (cal/mol*K) = 26.48
G298 (kcal/mol) = -50.89

! Template reaction: 1,4_Linear_birad_scission ! Flux pairs: C8H13(870), C3H6(18); C8H13(870), C5H7(535); ! Exact match found for rate rule [RJJ] ! Multiplied by reaction path degeneracy 2 C8H13(870)=C5H7(535)+C3H6(18) 1.000e+13 0.000 0.000

2194.

⇔

1,4_Linear_birad_scission

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+13.0	+13.0	+13.0	+13.0

Arrhenius(A=(1e+13,'s^-1'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [RJJ] Multiplied by reaction path degeneracy 2""")

H298 (kcal/mol) = -42.03
S298 (cal/mol*K) = 29.13
G298 (kcal/mol) = -50.71

! Template reaction: 1,4_Linear_birad_scission ! Flux pairs: C8H13(871), C3H6(18); C8H13(871), C5H7(535); ! Exact match found for rate rule [RJJ] ! Multiplied by reaction path degeneracy 2 C8H13(871)=C5H7(535)+C3H6(18) 1.000e+13 0.000 0.000

2195.

⇔

1,4_Linear_birad_scission

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+13.0	+13.0	+13.0	+13.0

Arrhenius(A=(1e+13,'s^-1'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [RJJ] Multiplied by reaction path degeneracy 2""")

H298 (kcal/mol) = -44.65
S298 (cal/mol*K) = 30.58
G298 (kcal/mol) = -53.77

! Template reaction: 1,4_Linear_birad_scission ! Flux pairs: C8H13(872), C3H6(18); C8H13(872), C5H7(535); ! Exact match found for rate rule [RJJ] ! Multiplied by reaction path degeneracy 2 C8H13(872)=C5H7(535)+C3H6(18) 1.000e+13 0.000 0.000

2196.

⇔

Disproportionation

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+7.1	+7.0	+6.9	+6.9

H298 (kcal/mol) = -64.12
S298 (cal/mol*K) = -10.98
G298 (kcal/mol) = -60.85

! Template reaction: Disproportionation ! Flux pairs: C3H7(19), CCC(10); C5H7(535), C5H6(547); ! Exact match found for rate rule [C_rad/H/NonDeC;C/H2/Nd_Csrad] ! Multiplied by reaction path degeneracy 2 C5H7(535)+C3H7(19)=C5H6(547)+CCC(10) 1.026e+14 -0.350 0.000

2197.

⇔

Disproportionation

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+7.2	+7.1	+7.0	+7.0

H298 (kcal/mol) = -65.36
S298 (cal/mol*K) = -8.62
G298 (kcal/mol) = -62.80

! Template reaction: Disproportionation ! Flux pairs: C3H7(19), C3H6(18); C5H7(535), C5H8(532); ! Exact match found for rate rule [C_rad/H2/Cs;Cmethyl_Csrad] ! Multiplied by reaction path degeneracy 6 C5H7(535)+C3H7(19)=C5H8(532)+C3H6(18) 1.380e+14 -0.350 0.000

2198.

⇔

Disproportionation

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+5.2	+5.5	+5.7	+5.8

H298 (kcal/mol) = -68.43
S298 (cal/mol*K) = -10.21
G298 (kcal/mol) = -65.39

! Template reaction: Disproportionation ! Flux pairs: C3H6(20), C3H7(19); C5H8(813), C5H7(535); ! Estimated using average of templates [Y_rad_birad_trirad_quadrad;Cd_Cdrad] + [Y_rad;CH_d_Rrad] for rate rule [Y_rad;Cd_Cdrad] C5H8(813)+C3H6(20)=C5H7(535)+C3H7(19) 6.474e+10 0.321 1.090

2199.

⇔

Disproportionation

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+5.5	+5.8	+6.0	+6.1

H298 (kcal/mol) = -66.23
S298 (cal/mol*K) = -10.63
G298 (kcal/mol) = -63.07

! Template reaction: Disproportionation ! Flux pairs: C3H6(20), C3H7(19); C5H8(471), C5H7(535); ! Estimated using average of templates [Y_rad_birad_trirad_quadrad;Cd_Cdrad] + [Y_rad;CH_d_Rrad] for rate rule [Y_rad;Cd_Cdrad] ! Multiplied by reaction path degeneracy 2 C3H6(20)+C5H8(471)=C5H7(535)+C3H7(19) 1.295e+11 0.321 1.090

2200.

⇔

H_Abstraction

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+1.4	+3.5	+4.5	+5.2

Arrhenius(A=(0.001842,'cm^3/(mol*s)'), n=4.34, Ea=(14.644,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Estimated using template [C/H2/CtCs;C_rad/H/NonDeC] for rate rule [C/H2/CtCs;C_rad/H/Cs\H3/Cs\H3] Multiplied by reaction path degeneracy 2""")

H298 (kcal/mol) = -11.45
S298 (cal/mol*K) = -4.96
G298 (kcal/mol) = -9.97

! Template reaction: H_Abstraction ! Flux pairs: C3H7(19), CCC(10); C5H7(535), C5H6(811); ! Estimated using template [C/H2/CtCs;C_rad/H/NonDeC] for rate rule [C/H2/CtCs;C_rad/H/Cs\H3/Cs\H3] ! Multiplied by reaction path degeneracy 2 C5H7(535)+C3H7(19)=C5H6(811)+CCC(10) 1.842e-03 4.340 3.500

2201.

⇔

H_Abstraction

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+6.1	+6.1	+6.1	+6.1

H298 (kcal/mol) = -34.25
S298 (cal/mol*K) = 2.40
G298 (kcal/mol) = -34.97

! Template reaction: H_Abstraction ! Flux pairs: CCC(10), C3H7(19); C5H6(812), C5H7(535); ! Estimated using template [C/H2/NonDeC;Ct_rad] for rate rule [C/H2/Cs\H3/Cs\H3;Ct_rad/Ct] ! Multiplied by reaction path degeneracy 2 C5H6(812)+CCC(10)=C5H7(535)+C3H7(19) 1.210e+12 0.000 0.000

2202.

⇔

R_Addition_MultipleBond

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+1.5	+3.7	+4.7	+5.2

Arrhenius(A=(11300,'cm^3/(mol*s)'), n=2.41, Ea=(29.4554,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [Ct-Cs_Ct-H;CsJ-CsCsH]""")

H298 (kcal/mol) = -20.71
S298 (cal/mol*K) = -39.49
G298 (kcal/mol) = -8.94

! Template reaction: R_Addition_MultipleBond ! Flux pairs: C3H7(19), C8H14(873); C5H7(535), C8H14(873); ! Exact match found for rate rule [Ct-Cs_Ct-H;CsJ-CsCsH] C5H7(535)+C3H7(19)=C8H14(873) 1.130e+04 2.410 7.040

2203.

⇔

R_Addition_MultipleBond

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+2.3	+4.2	+5.0	+5.5

Arrhenius(A=(14500,'cm^3/(mol*s)'), n=2.41, Ea=(22.761,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [Ct-H_Ct-Cs;CsJ-CsCsH]""")

H298 (kcal/mol) = -23.33
S298 (cal/mol*K) = -38.04
G298 (kcal/mol) = -11.99

! Template reaction: R_Addition_MultipleBond ! Flux pairs: C3H7(19), C8H14(874); C5H7(535), C8H14(874); ! Exact match found for rate rule [Ct-H_Ct-Cs;CsJ-CsCsH] C5H7(535)+C3H7(19)=C8H14(874) 1.450e+04 2.410 5.440

2204.

⇔

R_Recombination

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+7.1	+7.0	+6.9	+6.9

Arrhenius(A=(1.15e+14,'cm^3/(mol*s)','*|/',2), n=-0.35, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""Exact match found for rate rule [C_rad/H/NonDeC;C_rad/H2/Cs]""")

H298 (kcal/mol) = -86.24
S298 (cal/mol*K) = -46.85
G298 (kcal/mol) = -72.28

! Template reaction: R_Recombination ! Flux pairs: C3H7(19), C8H14(875); C5H7(535), C8H14(875); ! Exact match found for rate rule [C_rad/H/NonDeC;C_rad/H2/Cs] C5H7(535)+C3H7(19)=C8H14(875) 1.150e+14 -0.350 0.000

2205.

⇔

Disproportionation

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+5.6	+5.9	+6.2	+6.4

Arrhenius(A=(1.13842,'m^3/(mol*s)'), n=1.87, Ea=(-4.64424,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [Cs_rad;CH_d_Rrad] for rate rule [C_rad/H2/Ct;Cd_Cdrad]""")

H298 (kcal/mol) = -56.73
S298 (cal/mol*K) = -5.72
G298 (kcal/mol) = -55.03

! Template reaction: Disproportionation ! Flux pairs: C3H3(309), C5H7(535); C5H8(813), C#CC(38); ! Estimated using template [Cs_rad;CH_d_Rrad] for rate rule [C_rad/H2/Ct;Cd_Cdrad] C5H8(813)+C3H3(309)=C5H7(535)+C#CC(38) 1.138e+06 1.870 -1.110

2206.

⇔

Disproportionation

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+5.9	+6.2	+6.5	+6.7

Arrhenius(A=(2.27684,'m^3/(mol*s)'), n=1.87, Ea=(-4.64424,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [Cs_rad;CH_d_Rrad] for rate rule [C_rad/H2/Ct;Cd_Cdrad] Multiplied by reaction path degeneracy 2""")

H298 (kcal/mol) = -54.53
S298 (cal/mol*K) = -6.14
G298 (kcal/mol) = -52.71

! Template reaction: Disproportionation ! Flux pairs: C3H3(309), C5H7(535); C5H8(471), C#CC(38); ! Estimated using template [Cs_rad;CH_d_Rrad] for rate rule [C_rad/H2/Ct;Cd_Cdrad] ! Multiplied by reaction path degeneracy 2 C5H8(471)+C3H3(309)=C5H7(535)+C#CC(38) 2.277e+06 1.870 -1.110

2207.

⇔

Disproportionation

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+5.2	+5.5	+5.7	+5.8

H298 (kcal/mol) = -65.81
S298 (cal/mol*K) = -11.05
G298 (kcal/mol) = -62.52

! Template reaction: Disproportionation ! Flux pairs: C5H6(810), C5H7(535); C3H5(32), C#CC(38); ! Estimated using average of templates [Y_rad_birad_trirad_quadrad;Cd_Cdrad] + [Y_rad;CH_d_Rrad] for rate rule [Y_rad;Cd_Cdrad] C5H6(810)+C3H5(32)=C5H7(535)+C#CC(38) 6.474e+10 0.321 1.090

2208.

⇔

Disproportionation

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+6.1	+6.0	+6.0	+5.9

H298 (kcal/mol) = -54.36
S298 (cal/mol*K) = -5.47
G298 (kcal/mol) = -52.73

! Template reaction: Disproportionation ! Flux pairs: C5H6(811), C5H7(535); C3H5(32), C#CC(38); ! Estimated using template [C_rad/H/OneDeC;XH_Rrad] for rate rule [C_rad/H/OneDeC;Cd_Cdrad] C5H6(811)+C3H5(32)=C5H7(535)+C#CC(38) 7.630e+11 0.000 -0.550

2209.

⇔

Disproportionation

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+5.5	+5.8	+6.0	+6.1

H298 (kcal/mol) = -63.61
S298 (cal/mol*K) = -11.47
G298 (kcal/mol) = -60.20

! Template reaction: Disproportionation ! Flux pairs: C5H6(810), C5H7(535); C3H5(39), C#CC(38); ! Estimated using average of templates [Y_rad_birad_trirad_quadrad;Cd_Cdrad] + [Y_rad;CH_d_Rrad] for rate rule [Y_rad;Cd_Cdrad] ! Multiplied by reaction path degeneracy 2 C5H6(810)+C3H5(39)=C5H7(535)+C#CC(38) 1.295e+11 0.321 1.090

2210.

⇔

Disproportionation

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+6.4	+6.3	+6.3	+6.2

Arrhenius(A=(1.526e+12,'cm^3/(mol*s)'), n=0, Ea=(-2.3012,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Estimated using template [C_rad/H/OneDeC;XH_Rrad] for rate rule [C_rad/H/OneDeC;Cd_Cdrad] Multiplied by reaction path degeneracy 2""")

H298 (kcal/mol) = -52.16
S298 (cal/mol*K) = -5.89
G298 (kcal/mol) = -50.41

! Template reaction: Disproportionation ! Flux pairs: C5H6(811), C5H7(535); C3H5(39), C#CC(38); ! Estimated using template [C_rad/H/OneDeC;XH_Rrad] for rate rule [C_rad/H/OneDeC;Cd_Cdrad] ! Multiplied by reaction path degeneracy 2 C5H6(811)+C3H5(39)=C5H7(535)+C#CC(38) 1.526e+12 0.000 -0.550

2211.

⇔

H_Abstraction

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+0.7	+3.3	+4.4	+5.2

H298 (kcal/mol) = -11.70
S298 (cal/mol*K) = -3.12
G298 (kcal/mol) = -10.77

! Template reaction: H_Abstraction ! Flux pairs: C#CC(38), C3H3(309); C5H7(535), C5H8(532); ! Exact match found for rate rule [C/H3/Ct;C_rad/H2/Cs] ! Multiplied by reaction path degeneracy 3 C5H7(535)+C#CC(38)=C5H8(532)+C3H3(309) 2.709e-03 4.340 5.500

2212.

⇔

H_Abstraction

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+1.6	+3.8	+4.9	+5.7

H298 (kcal/mol) = -31.60
S298 (cal/mol*K) = 1.31
G298 (kcal/mol) = -31.99

! Template reaction: H_Abstraction ! Flux pairs: C3H3(310), C#CC(38); C5H8(532), C5H7(535); ! Estimated using template [C/H3/Cs\H2\Cs;Y_rad] for rate rule [C/H3/Cs\H2\Cs;Ct_rad/Ct] ! Multiplied by reaction path degeneracy 3 C5H8(532)+C3H3(310)=C5H7(535)+C#CC(38) 9.330e-05 4.870 3.500

2213.

⇔

R_Addition_MultipleBond

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+1.1	+3.6	+4.6	+5.2

Arrhenius(A=(14000,'cm^3/(mol*s)'), n=2.41, Ea=(34.4343,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [Ct-Cs_Ct-H;CsJ-CsHH]""")

H298 (kcal/mol) = -22.34
S298 (cal/mol*K) = -36.59
G298 (kcal/mol) = -11.44

! Template reaction: R_Addition_MultipleBond ! Flux pairs: C#CC(38), C8H11(876); C5H7(535), C8H11(876); ! Exact match found for rate rule [Ct-Cs_Ct-H;CsJ-CsHH] C5H7(535)+C#CC(38)=C8H11(876) 1.400e+04 2.410 8.230

2214.

⇔

R_Addition_MultipleBond

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+1.9	+4.0	+4.9	+5.5

Arrhenius(A=(18100,'cm^3/(mol*s)'), n=2.41, Ea=(27.7399,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [Ct-H_Ct-Cs;CsJ-CsHH]""")

H298 (kcal/mol) = -23.96
S298 (cal/mol*K) = -35.14
G298 (kcal/mol) = -13.49

! Template reaction: R_Addition_MultipleBond ! Flux pairs: C#CC(38), C8H11(877); C5H7(535), C8H11(877); ! Exact match found for rate rule [Ct-H_Ct-Cs;CsJ-CsHH] C5H7(535)+C#CC(38)=C8H11(877) 1.810e+04 2.410 6.630

2215.

⇔

1,4_Linear_birad_scission

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+13.0	+13.0	+13.0	+13.0

Arrhenius(A=(1e+13,'s^-1'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [RJJ] Multiplied by reaction path degeneracy 2""")

H298 (kcal/mol) = -35.54
S298 (cal/mol*K) = 30.28
G298 (kcal/mol) = -44.57

! Template reaction: 1,4_Linear_birad_scission ! Flux pairs: C8H11(878), C#CC(38); C8H11(878), C5H7(535); ! Exact match found for rate rule [RJJ] ! Multiplied by reaction path degeneracy 2 C8H11(878)=C5H7(535)+C#CC(38) 1.000e+13 0.000 0.000

2216.

⇔

1,4_Linear_birad_scission

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+13.0	+13.0	+13.0	+13.0

Arrhenius(A=(1e+13,'s^-1'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [RJJ] Multiplied by reaction path degeneracy 2""")

H298 (kcal/mol) = -37.51
S298 (cal/mol*K) = 32.04
G298 (kcal/mol) = -47.06

! Template reaction: 1,4_Linear_birad_scission ! Flux pairs: C8H11(879), C#CC(38); C8H11(879), C5H7(535); ! Exact match found for rate rule [RJJ] ! Multiplied by reaction path degeneracy 2 C8H11(879)=C5H7(535)+C#CC(38) 1.000e+13 0.000 0.000

2217.

⇔

1,4_Linear_birad_scission

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+13.0	+13.0	+13.0	+13.0

Arrhenius(A=(1e+13,'s^-1'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [RJJ] Multiplied by reaction path degeneracy 2""")

H298 (kcal/mol) = -37.51
S298 (cal/mol*K) = 32.04
G298 (kcal/mol) = -47.06

! Template reaction: 1,4_Linear_birad_scission ! Flux pairs: C8H11(880), C#CC(38); C8H11(880), C5H7(535); ! Exact match found for rate rule [RJJ] ! Multiplied by reaction path degeneracy 2 C8H11(880)=C5H7(535)+C#CC(38) 1.000e+13 0.000 0.000

2218.

⇔

1,4_Linear_birad_scission

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+13.0	+13.0	+13.0	+13.0

Arrhenius(A=(1e+13,'s^-1'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [RJJ] Multiplied by reaction path degeneracy 2""")

H298 (kcal/mol) = -39.48
S298 (cal/mol*K) = 33.80
G298 (kcal/mol) = -49.56

! Template reaction: 1,4_Linear_birad_scission ! Flux pairs: C8H11(881), C#CC(38); C8H11(881), C5H7(535); ! Exact match found for rate rule [RJJ] ! Multiplied by reaction path degeneracy 2 C8H11(881)=C5H7(535)+C#CC(38) 1.000e+13 0.000 0.000

2219.

⇔

Disproportionation

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+6.4	+6.4	+6.4	+6.4

Arrhenius(A=(2.42e+12,'cm^3/(mol*s)','*|/',3), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""Estimated using template [Cd_rad;C/H2/Nd_Csrad] for rate rule [Cd_rad/NonDeC;C/H2/Nd_Csrad] Multiplied by reaction path degeneracy 2""")

H298 (kcal/mol) = -74.67
S298 (cal/mol*K) = -8.28
G298 (kcal/mol) = -72.21

! Template reaction: Disproportionation ! Flux pairs: C3H5(39), C3H6(18); C5H7(535), C5H6(547); ! Estimated using template [Cd_rad;C/H2/Nd_Csrad] for rate rule [Cd_rad/NonDeC;C/H2/Nd_Csrad] ! Multiplied by reaction path degeneracy 2 C5H7(535)+C3H5(39)=C5H6(547)+C3H6(18) 2.420e+12 0.000 0.000

2220.

⇔

Disproportionation

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+6.9	+6.8	+6.7	+6.7

Arrhenius(A=(6.9e+13,'cm^3/(mol*s)','*|/',1.1), n=-0.35, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""Estimated using template [C_rad/H2/Cs;Cmethyl_Rrad] for rate rule [C_rad/H2/Cs;Cmethyl_Cdrad] Multiplied by reaction path degeneracy 3""")

H298 (kcal/mol) = -63.82
S298 (cal/mol*K) = -10.57
G298 (kcal/mol) = -60.67

! Template reaction: Disproportionation ! Flux pairs: C3H5(39), C3H4(356); C5H7(535), C5H8(532); ! Estimated using template [C_rad/H2/Cs;Cmethyl_Rrad] for rate rule [C_rad/H2/Cs;Cmethyl_Cdrad] ! Multiplied by reaction path degeneracy 3 C5H7(535)+C3H5(39)=C5H8(532)+C3H4(356) 6.900e+13 -0.350 0.000

2221.

⇔

Disproportionation

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+5.9	+6.2	+6.5	+6.7

H298 (kcal/mol) = -66.26
S298 (cal/mol*K) = -9.76
G298 (kcal/mol) = -63.36

! Template reaction: Disproportionation ! Flux pairs: C3H5(39), C#CC(38); C5H7(535), C5H8(532); ! Estimated using template [Cs_rad;CH_d_Rrad] for rate rule [C_rad/H2/Cs;Cd_Cdrad] ! Multiplied by reaction path degeneracy 2 C5H7(535)+C3H5(39)=C5H8(532)+C#CC(38) 2.277e+06 1.870 -1.110

2222.

⇔

Disproportionation

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+5.2	+5.5	+5.7	+5.8

H298 (kcal/mol) = -55.53
S298 (cal/mol*K) = -3.67
G298 (kcal/mol) = -54.44

! Template reaction: Disproportionation ! Flux pairs: C3H4(357), C5H7(535); C5H8(813), C3H5(39); ! Estimated using average of templates [Y_rad_birad_trirad_quadrad;Cd_Cdrad] + [Y_rad;CH_d_Rrad] for rate rule [Y_rad;Cd_Cdrad] C5H8(813)+C3H4(357)=C5H7(535)+C3H5(39) 6.474e+10 0.321 1.090

2223.

⇔

Disproportionation

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+5.5	+5.8	+6.0	+6.1

H298 (kcal/mol) = -53.33
S298 (cal/mol*K) = -4.09
G298 (kcal/mol) = -52.12

! Template reaction: Disproportionation ! Flux pairs: C3H4(357), C5H7(535); C5H8(471), C3H5(39); ! Estimated using average of templates [Y_rad_birad_trirad_quadrad;Cd_Cdrad] + [Y_rad;CH_d_Rrad] for rate rule [Y_rad;Cd_Cdrad] ! Multiplied by reaction path degeneracy 2 C5H8(471)+C3H4(357)=C5H7(535)+C3H5(39) 1.295e+11 0.321 1.090

2224.

⇔

Disproportionation

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+5.2	+5.5	+5.7	+5.8

H298 (kcal/mol) = -78.53
S298 (cal/mol*K) = -6.81
G298 (kcal/mol) = -76.50

! Template reaction: Disproportionation ! Flux pairs: C3H4(42), C5H7(535); C5H8(813), C3H5(39); ! Estimated using average of templates [Y_rad_birad_trirad_quadrad;Cd_Cdrad] + [Y_rad;CH_d_Rrad] for rate rule [Y_rad;Cd_Cdrad] C5H8(813)+C3H4(42)=C5H7(535)+C3H5(39) 6.474e+10 0.321 1.090

2225.

⇔

Disproportionation

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+5.5	+5.8	+6.0	+6.1

H298 (kcal/mol) = -76.33
S298 (cal/mol*K) = -7.23
G298 (kcal/mol) = -74.18

! Template reaction: Disproportionation ! Flux pairs: C3H4(42), C5H7(535); C5H8(471), C3H5(39); ! Estimated using average of templates [Y_rad_birad_trirad_quadrad;Cd_Cdrad] + [Y_rad;CH_d_Rrad] for rate rule [Y_rad;Cd_Cdrad] ! Multiplied by reaction path degeneracy 2 C3H4(42)+C5H8(471)=C5H7(535)+C3H5(39) 1.295e+11 0.321 1.090

2226.

⇔

H_Abstraction

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+1.6	+3.8	+4.9	+5.7

Arrhenius(A=(9.33e-11,'m^3/(mol*s)'), n=4.87, Ea=(14.644,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [C/H3/Cs\H2\Cs;Y_rad] Multiplied by reaction path degeneracy 3""")

H298 (kcal/mol) = -10.10
S298 (cal/mol*K) = 2.03
G298 (kcal/mol) = -10.70

! Template reaction: H_Abstraction ! Flux pairs: C3H4(42), C3H5(39); C5H8(532), C5H7(535); ! Estimated using an average for rate rule [C/H3/Cs\H2\Cs;Y_rad] ! Multiplied by reaction path degeneracy 3 C5H8(532)+C3H4(42)=C5H7(535)+C3H5(39) 9.330e-05 4.870 3.500

2227.

⇔

H_Abstraction

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	-6.4	-0.3	+2.1	+3.5

Arrhenius(A=(0.0034,'cm^3/(mol*s)'), n=4.34, Ea=(92.048,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [Cd/H/NonDeC;C_rad/H/CtCs]""")

H298 (kcal/mol) = 22.00
S298 (cal/mol*K) = 2.26
G298 (kcal/mol) = 21.33

! Template reaction: H_Abstraction ! Flux pairs: C3H6(18), C3H5(39); C5H6(811), C5H7(535); ! Exact match found for rate rule [Cd/H/NonDeC;C_rad/H/CtCs] C5H6(811)+C3H6(18)=C5H7(535)+C3H5(39) 3.400e-03 4.340 22.000

2228.

⇔

H_Abstraction

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+6.1	+6.1	+6.1	+6.1

H298 (kcal/mol) = -23.70
S298 (cal/mol*K) = -0.30
G298 (kcal/mol) = -23.61

! Template reaction: H_Abstraction ! Flux pairs: C3H6(18), C3H5(39); C5H6(812), C5H7(535); ! Estimated using template [Cd/H/NonDeC;Ct_rad] for rate rule [Cd/H/NonDeC;Ct_rad/Ct] C5H6(812)+C3H6(18)=C5H7(535)+C3H5(39) 1.210e+12 0.000 0.000

2229.

⇔

R_Addition_MultipleBond

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+3.1	+4.9	+5.7	+6.1

Arrhenius(A=(50200,'cm^3/(mol*s)'), n=2.41, Ea=(19.9158,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [Ct-Cs_Ct-H;CdsJ-Cs]""")

H298 (kcal/mol) = -36.88
S298 (cal/mol*K) = -41.53
G298 (kcal/mol) = -24.50

! Template reaction: R_Addition_MultipleBond ! Flux pairs: C3H5(39), C8H12(882); C5H7(535), C8H12(882); ! Exact match found for rate rule [Ct-Cs_Ct-H;CdsJ-Cs] C5H7(535)+C3H5(39)=C8H12(882) 5.020e+04 2.410 4.760

2230.

⇔

R_Addition_MultipleBond

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+3.9	+5.3	+6.0	+6.4

Arrhenius(A=(64500,'cm^3/(mol*s)'), n=2.41, Ea=(13.2214,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [Ct-H_Ct-Cs;CdsJ-Cs]""")

H298 (kcal/mol) = -38.85
S298 (cal/mol*K) = -39.77
G298 (kcal/mol) = -27.00

! Template reaction: R_Addition_MultipleBond ! Flux pairs: C3H5(39), C8H12(883); C5H7(535), C8H12(883); ! Exact match found for rate rule [Ct-H_Ct-Cs;CdsJ-Cs] C5H7(535)+C3H5(39)=C8H12(883) 6.450e+04 2.410 3.160

2231.

⇔

R_Recombination

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+7.4	+7.4	+7.4	+7.4

Arrhenius(A=(5.88792e+06,'m^3/(mol*s)'), n=0.19425, Ea=(-1.17047,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [Y_rad;C_rad/H2/Cs] for rate rule [Cd_rad/NonDe;C_rad/H2/Cs]""")

H298 (kcal/mol) = -98.70
S298 (cal/mol*K) = -44.32
G298 (kcal/mol) = -85.50

! Template reaction: R_Recombination ! Flux pairs: C3H5(39), C8H12(884); C5H7(535), C8H12(884); ! Estimated using template [Y_rad;C_rad/H2/Cs] for rate rule [Cd_rad/NonDe;C_rad/H2/Cs] C5H7(535)+C3H5(39)=C8H12(884) 5.888e+12 0.194 -0.280

2232.

⇔

Disproportionation

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+6.5	+6.5	+6.5	+6.5

H298 (kcal/mol) = -53.87
S298 (cal/mol*K) = -4.72
G298 (kcal/mol) = -52.47

! Template reaction: Disproportionation ! Flux pairs: C3H5(40), C3H6(18); C5H7(535), C5H6(547); ! Exact match found for rate rule [C_rad/H2/Cd;C/H2/Nd_Csrad] ! Multiplied by reaction path degeneracy 2 C5H7(535)+C3H5(40)=C5H6(547)+C3H6(18) 2.900e+12 0.000 -0.130

2233.

⇔

Disproportionation

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+3.4	+4.7	+5.1	+5.3

Arrhenius(A=(9.64e+11,'cm^3/(mol*s)','*|/',2), n=0, Ea=(25.104,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""Exact match found for rate rule [C_rad/H2/Cs;Cdpri_Csrad]""")

H298 (kcal/mol) = -43.02
S298 (cal/mol*K) = -7.00
G298 (kcal/mol) = -40.94

! Template reaction: Disproportionation ! Flux pairs: C3H5(40), C3H4(356); C5H7(535), C5H8(532); ! Exact match found for rate rule [C_rad/H2/Cs;Cdpri_Csrad] C5H7(535)+C3H5(40)=C5H8(532)+C3H4(356) 9.640e+11 0.000 6.000

2234.

⇔

Disproportionation

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+6.1	+6.5	+6.7	+6.9

Arrhenius(A=(3.22368,'m^3/(mol*s)'), n=1.90225, Ea=(-4.73001,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [Y_rad;CH_d_Rrad] for rate rule [Cd_pri_rad;Cd_Cdrad]""")

H298 (kcal/mol) = -71.93
S298 (cal/mol*K) = -9.36
G298 (kcal/mol) = -69.15

! Template reaction: Disproportionation ! Flux pairs: C3H4(41), C5H7(535); C5H8(813), C3H5(40); ! Estimated using template [Y_rad;CH_d_Rrad] for rate rule [Cd_pri_rad;Cd_Cdrad] C5H8(813)+C3H4(41)=C5H7(535)+C3H5(40) 3.224e+06 1.902 -1.131

2235.

⇔

Disproportionation

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+6.4	+6.8	+7.0	+7.2

H298 (kcal/mol) = -69.73
S298 (cal/mol*K) = -9.78
G298 (kcal/mol) = -66.82

! Template reaction: Disproportionation ! Flux pairs: C3H4(41), C5H7(535); C5H8(471), C3H5(40); ! Estimated using template [Y_rad;CH_d_Rrad] for rate rule [Cd_pri_rad;Cd_Cdrad] ! Multiplied by reaction path degeneracy 2 C3H4(41)+C5H8(471)=C5H7(535)+C3H5(40) 6.447e+06 1.902 -1.131

2236.

⇔

Disproportionation

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+6.8	+7.1	+7.2	+7.3

Arrhenius(A=(215079,'m^3/(mol*s)'), n=0.607794, Ea=(1.90603,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [Y_rad;XH_s_Rrad] Multiplied by reaction path degeneracy 4""")

H298 (kcal/mol) = -78.26
S298 (cal/mol*K) = -14.41
G298 (kcal/mol) = -73.97

! Template reaction: Disproportionation ! Flux pairs: C5H6(810), C5H7(535); C3H6(21), C3H5(40); ! Estimated using an average for rate rule [Y_rad;XH_s_Rrad] ! Multiplied by reaction path degeneracy 4 C5H6(810)+C3H6(21)=C5H7(535)+C3H5(40) 2.151e+11 0.608 0.456

2237.

⇔

Disproportionation

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+6.7	+6.6	+6.6	+6.5

H298 (kcal/mol) = -66.81
S298 (cal/mol*K) = -8.83
G298 (kcal/mol) = -64.18

! Template reaction: Disproportionation ! Flux pairs: C5H6(811), C5H7(535); C3H6(21), C3H5(40); ! Estimated using an average for rate rule [C_rad/H/OneDeC;XH_s_Rrad] ! Multiplied by reaction path degeneracy 4 C5H6(811)+C3H6(21)=C5H7(535)+C3H5(40) 3.052e+12 0.000 -0.550

2238.

⇔

Disproportionation

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+6.7	+6.6	+6.6	+6.6

H298 (kcal/mol) = -75.61
S298 (cal/mol*K) = -16.88
G298 (kcal/mol) = -70.58

! Template reaction: Disproportionation ! Flux pairs: C5H6(810), C5H7(535); C3H6(20), C3H5(40); ! Estimated using an average for rate rule [Y_rad;Cmethyl_Csrad] ! Multiplied by reaction path degeneracy 3 C5H6(810)+C3H6(20)=C5H7(535)+C3H5(40) 1.668e+13 -0.192 -0.001

2239.

⇔

Disproportionation

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+6.2	+6.1	+6.0	+6.0

H298 (kcal/mol) = -64.16
S298 (cal/mol*K) = -11.30
G298 (kcal/mol) = -60.80

! Template reaction: Disproportionation ! Flux pairs: C5H6(811), C5H7(535); C3H6(20), C3H5(40); ! Estimated using average of templates [C_sec_rad;Cmethyl_Csrad] + [C_rad/H/OneDeC;XH_s_Rrad] for rate rule [C_rad/H/OneDeC;Cmethyl_Csrad] ! Multiplied by reaction path degeneracy 3 C5H6(811)+C3H6(20)=C5H7(535)+C3H5(40) 2.356e+12 -0.117 -0.275

2240.

⇔

H_Abstraction

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+1.6	+3.8	+4.9	+5.7

Arrhenius(A=(9.33e-11,'m^3/(mol*s)'), n=4.87, Ea=(14.644,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [C/H3/Cs\H2\Cs;Cd_rad] for rate rule [C/H3/Cs\H2\Cs;Cd_pri_rad] Multiplied by reaction path degeneracy 3""")

H298 (kcal/mol) = -3.50
S298 (cal/mol*K) = -0.52
G298 (kcal/mol) = -3.34

! Template reaction: H_Abstraction ! Flux pairs: C3H4(41), C3H5(40); C5H8(532), C5H7(535); ! Estimated using template [C/H3/Cs\H2\Cs;Cd_rad] for rate rule [C/H3/Cs\H2\Cs;Cd_pri_rad] ! Multiplied by reaction path degeneracy 3 C5H8(532)+C3H4(41)=C5H7(535)+C3H5(40) 9.330e-05 4.870 3.500

2241.

⇔

H_Abstraction

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	-1.3	+2.5	+4.1	+5.1

H298 (kcal/mol) = -1.20
S298 (cal/mol*K) = 1.30
G298 (kcal/mol) = -1.59

! Template reaction: H_Abstraction ! Flux pairs: C3H5(40), C3H6(18); C5H7(535), C5H6(811); ! Estimated using template [C/H2/CtCs;C_rad/H2/Cd] for rate rule [C/H2/CtCs;C_rad/H2/Cd\H_Cd\H2] ! Multiplied by reaction path degeneracy 2 C5H7(535)+C3H5(40)=C5H6(811)+C3H6(18) 9.760e-03 4.340 11.500

2242.

⇔

H_Abstraction

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+2.8	+4.7	+5.7	+6.3

H298 (kcal/mol) = -44.50
S298 (cal/mol*K) = -3.86
G298 (kcal/mol) = -43.35

! Template reaction: H_Abstraction ! Flux pairs: C3H6(18), C3H5(40); C5H6(812), C5H7(535); ! Estimated using template [C/H3/Cd\H_Cd\H2;Y_rad] for rate rule [C/H3/Cd\H_Cd\H2;Ct_rad/Ct] ! Multiplied by reaction path degeneracy 3 C5H6(812)+C3H6(18)=C5H7(535)+C3H5(40) 5.452e-01 3.926 3.573

2243.

⇔

R_Addition_MultipleBond

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+1.3	+3.2	+4.0	+4.5

Arrhenius(A=(0.00139856,'m^3/(mol*s)'), n=2.42133, Ea=(22.5959,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [Cds_Cds;CsJ-CsHH]""")

H298 (kcal/mol) = -7.98
S298 (cal/mol*K) = -32.46
G298 (kcal/mol) = 1.69

! Template reaction: R_Addition_MultipleBond ! Flux pairs: C3H5(40), C8H12(885); C5H7(535), C8H12(885); ! Estimated using an average for rate rule [Cds_Cds;CsJ-CsHH] C5H7(535)+C3H5(40)=C8H12(885) 1.399e+03 2.421 5.401

2244.

⇔

R_Addition_MultipleBond

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+1.9	+3.7	+4.5	+5.0

Arrhenius(A=(0.00319385,'m^3/(mol*s)'), n=2.443, Ea=(21.4376,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [Cd_R;CsJ-CsHH]""")

H298 (kcal/mol) = -9.19
S298 (cal/mol*K) = -28.66
G298 (kcal/mol) = -0.65

! Template reaction: R_Addition_MultipleBond ! Flux pairs: C3H5(40), C8H12(886); C5H7(535), C8H12(886); ! Estimated using an average for rate rule [Cd_R;CsJ-CsHH] C5H7(535)+C3H5(40)=C8H12(886) 3.194e+03 2.443 5.124

2245.

⇔

R_Addition_MultipleBond

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	-0.9	+3.1	+4.6	+5.5

Arrhenius(A=(146000,'cm^3/(mol*s)'), n=2.41, Ea=(63.1366,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [Ct-Cs_Ct-H;CsJ-CdHH]""")

H298 (kcal/mol) = -9.00
S298 (cal/mol*K) = -31.52
G298 (kcal/mol) = 0.39

! Template reaction: R_Addition_MultipleBond ! Flux pairs: C3H5(40), C8H12(887); C5H7(535), C8H12(887); ! Exact match found for rate rule [Ct-Cs_Ct-H;CsJ-CdHH] C5H7(535)+C3H5(40)=C8H12(887) 1.460e+05 2.410 15.090

2246.

⇔

R_Addition_MultipleBond

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	-0.1	+3.2	+4.5	+5.2

Arrhenius(A=(267000,'cm^3/(mol*s)'), n=2.15, Ea=(51.4632,'kJ/mol'), T0=(1,'K'), comment="""Ct-H_Ct-Cs;CsJ-CdHH from training reaction 34 Exact match found for rate rule [Ct-H_Ct-Cs;CsJ-CdHH]""")

H298 (kcal/mol) = -10.62
S298 (cal/mol*K) = -30.07
G298 (kcal/mol) = -1.66

! Template reaction: R_Addition_MultipleBond ! Flux pairs: C3H5(40), C8H12(888); C5H7(535), C8H12(888); ! Ct-H_Ct-Cs;CsJ-CdHH from training reaction 34 ! Exact match found for rate rule [Ct-H_Ct-Cs;CsJ-CdHH] C5H7(535)+C3H5(40)=C8H12(888) 2.670e+05 2.150 12.300

2247.

⇔

1,4_Linear_birad_scission

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+13.0	+13.0	+13.0	+13.0

Arrhenius(A=(1e+13,'s^-1'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [RJJ] Multiplied by reaction path degeneracy 2""")

H298 (kcal/mol) = -54.27
S298 (cal/mol*K) = 19.86
G298 (kcal/mol) = -60.19

! Template reaction: 1,4_Linear_birad_scission ! Flux pairs: C8H12(889), C3H5(40); C8H12(889), C5H7(535); ! Exact match found for rate rule [RJJ] ! Multiplied by reaction path degeneracy 2 C8H12(889)=C5H7(535)+C3H5(40) 1.000e+13 0.000 0.000

2248.

⇔

1,4_Linear_birad_scission

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+13.0	+13.0	+13.0	+13.0

Arrhenius(A=(1e+13,'s^-1'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [RJJ] Multiplied by reaction path degeneracy 2""")

H298 (kcal/mol) = -55.89
S298 (cal/mol*K) = 21.31
G298 (kcal/mol) = -62.24

! Template reaction: 1,4_Linear_birad_scission ! Flux pairs: C8H12(890), C3H5(40); C8H12(890), C5H7(535); ! Exact match found for rate rule [RJJ] ! Multiplied by reaction path degeneracy 2 C8H12(890)=C5H7(535)+C3H5(40) 1.000e+13 0.000 0.000

2249.

⇔

1,4_Linear_birad_scission

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+13.3	+13.3	+13.3	+13.3

Arrhenius(A=(2e+13,'s^-1'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [RJJ] Multiplied by reaction path degeneracy 4""")

H298 (kcal/mol) = -54.93
S298 (cal/mol*K) = 23.66
G298 (kcal/mol) = -61.98

! Template reaction: 1,4_Linear_birad_scission ! Flux pairs: C8H12(891), C3H5(40); C8H12(891), C5H7(535); ! Exact match found for rate rule [RJJ] ! Multiplied by reaction path degeneracy 4 C8H12(891)=C5H7(535)+C3H5(40) 2.000e+13 0.000 0.000

2250.

⇔

1,4_Linear_birad_scission

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+13.3	+13.3	+13.3	+13.3

Arrhenius(A=(2e+13,'s^-1'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [RJJ] Multiplied by reaction path degeneracy 4""")

H298 (kcal/mol) = -57.55
S298 (cal/mol*K) = 25.11
G298 (kcal/mol) = -65.04

! Template reaction: 1,4_Linear_birad_scission ! Flux pairs: C8H12(892), C3H5(40); C8H12(892), C5H7(535); ! Exact match found for rate rule [RJJ] ! Multiplied by reaction path degeneracy 4 C8H12(892)=C5H7(535)+C3H5(40) 2.000e+13 0.000 0.000

2251.

⇔

R_Recombination

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+7.4	+7.3	+7.3	+7.3

Arrhenius(A=(2.05e+13,'cm^3/(mol*s)'), n=0, Ea=(-0.54392,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""Exact match found for rate rule [C_rad/H2/Cd;C_rad/H2/Cs]""")

H298 (kcal/mol) = -74.38
S298 (cal/mol*K) = -38.90
G298 (kcal/mol) = -62.79

! Template reaction: R_Recombination ! Flux pairs: C3H5(40), C8H12(893); C5H7(535), C8H12(893); ! Exact match found for rate rule [C_rad/H2/Cd;C_rad/H2/Cs] C5H7(535)+C3H5(40)=C8H12(893) 2.050e+13 0.000 -0.130

2252.

⇔

Disproportionation

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+6.1	+6.5	+6.7	+6.9

Arrhenius(A=(3.22368,'m^3/(mol*s)'), n=1.90225, Ea=(-4.73001,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [Y_rad;CH_d_Rrad] for rate rule [Cd_pri_rad;Cd_Cdrad]""")

H298 (kcal/mol) = -54.29
S298 (cal/mol*K) = -6.53
G298 (kcal/mol) = -52.35

! Template reaction: Disproportionation ! Flux pairs: C3H3(309), C5H7(535); C5H8(813), C3H4(356); ! Estimated using template [Y_rad;CH_d_Rrad] for rate rule [Cd_pri_rad;Cd_Cdrad] C5H8(813)+C3H3(309)=C5H7(535)+C3H4(356) 3.224e+06 1.902 -1.131

2253.

⇔

Disproportionation

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+6.4	+6.8	+7.0	+7.2

H298 (kcal/mol) = -52.09
S298 (cal/mol*K) = -6.95
G298 (kcal/mol) = -50.02

! Template reaction: Disproportionation ! Flux pairs: C3H3(309), C5H7(535); C5H8(471), C3H4(356); ! Estimated using template [Y_rad;CH_d_Rrad] for rate rule [Cd_pri_rad;Cd_Cdrad] ! Multiplied by reaction path degeneracy 2 C5H8(471)+C3H3(309)=C5H7(535)+C3H4(356) 6.447e+06 1.902 -1.131

2254.

⇔

Disproportionation

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+7.0	+7.0	+7.0	+7.0

H298 (kcal/mol) = -61.17
S298 (cal/mol*K) = -12.28
G298 (kcal/mol) = -57.51

! Template reaction: Disproportionation ! Flux pairs: C5H6(810), C5H7(535); C3H5(39), C3H4(356); ! Estimated using template [Y_rad;Cmethyl_Rrad] for rate rule [Y_rad;Cmethyl_Cdrad] ! Multiplied by reaction path degeneracy 3 C5H6(810)+C3H5(39)=C5H7(535)+C3H4(356) 1.608e+12 0.246 -0.224

2255.

⇔

Disproportionation

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+6.6	+6.5	+6.4	+6.4

H298 (kcal/mol) = -49.72
S298 (cal/mol*K) = -6.70
G298 (kcal/mol) = -47.73

! Template reaction: Disproportionation ! Flux pairs: C5H6(811), C5H7(535); C3H5(39), C3H4(356); ! Estimated using template [C_rad/H/OneDeC;XH_s_Rrad] for rate rule [C_rad/H/OneDeC;Cmethyl_Cdrad] ! Multiplied by reaction path degeneracy 3 C5H6(811)+C3H5(39)=C5H7(535)+C3H4(356) 2.289e+12 0.000 -0.550

2256.

⇔

Disproportionation

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+3.9	+5.2	+5.7	+5.9

Arrhenius(A=(3.62008e+06,'m^3/(mol*s)'), n=0, Ea=(25.104,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [Y_rad;Cdpri_Csrad]""")

H298 (kcal/mol) = -40.37
S298 (cal/mol*K) = -8.72
G298 (kcal/mol) = -37.78

! Template reaction: Disproportionation ! Flux pairs: C5H6(810), C5H7(535); C3H5(40), C3H4(356); ! Estimated using an average for rate rule [Y_rad;Cdpri_Csrad] C5H6(810)+C3H5(40)=C5H7(535)+C3H4(356) 3.620e+12 0.000 6.000

2257.

⇔

Disproportionation

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+5.1	+5.7	+5.9	+6.0

H298 (kcal/mol) = -28.92
S298 (cal/mol*K) = -3.14
G298 (kcal/mol) = -27.99

! Template reaction: Disproportionation ! Flux pairs: C5H6(811), C5H7(535); C3H5(40), C3H4(356); ! Estimated using average of templates [C_sec_rad;Cdpri_Csrad] + [C_rad/H/OneDeC;XH_s_Rrad] for rate rule [C_rad/H/OneDeC;Cdpri_Csrad] C5H6(811)+C3H5(40)=C5H7(535)+C3H4(356) 1.869e+12 0.000 2.725

2258.

⇔

H_Abstraction

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+1.5	+4.1	+5.3	+6.0

H298 (kcal/mol) = -14.14
S298 (cal/mol*K) = -2.31
G298 (kcal/mol) = -13.45

! Template reaction: H_Abstraction ! Flux pairs: C3H4(356), C3H3(309); C5H7(535), C5H8(532); ! Exact match found for rate rule [Cd_Cdd/H2;C_rad/H2/Cs] ! Multiplied by reaction path degeneracy 4 C5H7(535)+C3H4(356)=C5H8(532)+C3H3(309) 2.180e-02 4.340 5.900

2259.

⇔

R_Addition_MultipleBond

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+1.7	+3.7	+4.5	+5.0

H298 (kcal/mol) = -23.46
S298 (cal/mol*K) = -33.50
G298 (kcal/mol) = -13.48

! Template reaction: R_Addition_MultipleBond ! Flux pairs: C3H4(356), C8H11(894); C5H7(535), C8H11(894); ! Exact match found for rate rule [Cds-HH_Ca;CsJ-CsHH] ! Multiplied by reaction path degeneracy 2 C5H7(535)+C3H4(356)=C8H11(894) 4.580e+03 2.410 5.630

2260.

⇔

R_Addition_MultipleBond

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+1.3	+3.6	+4.5	+5.1

H298 (kcal/mol) = -47.78
S298 (cal/mol*K) = -38.93
G298 (kcal/mol) = -36.18

! Template reaction: R_Addition_MultipleBond ! Flux pairs: C3H4(356), C8H11(895); C5H7(535), C8H11(895); ! Exact match found for rate rule [Ca_Cds-HH;CsJ-CsHH] ! Multiplied by reaction path degeneracy 2 C5H7(535)+C3H4(356)=C8H11(895) 7.920e+03 2.410 7.190

2261.

⇔

1,4_Linear_birad_scission

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+13.0	+13.0	+13.0	+13.0

Arrhenius(A=(1e+13,'s^-1'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [RJJ] Multiplied by reaction path degeneracy 2""")

H298 (kcal/mol) = -12.07
S298 (cal/mol*K) = 34.37
G298 (kcal/mol) = -22.32

! Template reaction: 1,4_Linear_birad_scission ! Flux pairs: C8H11(896), C3H4(356); C8H11(896), C5H7(535); ! Exact match found for rate rule [RJJ] ! Multiplied by reaction path degeneracy 2 C8H11(896)=C5H7(535)+C3H4(356) 1.000e+13 0.000 0.000

2262.

⇔

1,4_Linear_birad_scission

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+13.0	+13.0	+13.0	+13.0

Arrhenius(A=(1e+13,'s^-1'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [RJJ] Multiplied by reaction path degeneracy 2""")

H298 (kcal/mol) = -14.04
S298 (cal/mol*K) = 36.13
G298 (kcal/mol) = -24.81

! Template reaction: 1,4_Linear_birad_scission ! Flux pairs: C8H11(897), C3H4(356); C8H11(897), C5H7(535); ! Exact match found for rate rule [RJJ] ! Multiplied by reaction path degeneracy 2 C8H11(897)=C5H7(535)+C3H4(356) 1.000e+13 0.000 0.000

2263.

⇔

1,4_Linear_birad_scission

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+13.0	+13.0	+13.0	+13.0

Arrhenius(A=(1e+13,'s^-1'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [RJJ] Multiplied by reaction path degeneracy 2""")

H298 (kcal/mol) = -40.30
S298 (cal/mol*K) = 24.68
G298 (kcal/mol) = -47.66

! Template reaction: 1,4_Linear_birad_scission ! Flux pairs: C8H11(898), C3H4(356); C8H11(898), C5H7(535); ! Exact match found for rate rule [RJJ] ! Multiplied by reaction path degeneracy 2 C8H11(898)=C5H7(535)+C3H4(356) 1.000e+13 0.000 0.000

2264.

⇔

1,4_Linear_birad_scission

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+13.0	+13.0	+13.0	+13.0

Arrhenius(A=(1e+13,'s^-1'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [RJJ] Multiplied by reaction path degeneracy 2""")

H298 (kcal/mol) = -41.92
S298 (cal/mol*K) = 26.13
G298 (kcal/mol) = -49.71

! Template reaction: 1,4_Linear_birad_scission ! Flux pairs: C8H11(899), C3H4(356); C8H11(899), C5H7(535); ! Exact match found for rate rule [RJJ] ! Multiplied by reaction path degeneracy 2 C8H11(899)=C5H7(535)+C3H4(356) 1.000e+13 0.000 0.000

2265.

⇔

Disproportionation

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+6.3	+6.3	+6.3	+6.3

H298 (kcal/mol) = -55.07
S298 (cal/mol*K) = -6.77
G298 (kcal/mol) = -53.06

! Template reaction: Disproportionation ! Flux pairs: C3H3(309), C#CC(38); C5H7(535), C5H6(547); ! Estimated using template [C_pri_rad;C/H2/Nd_Csrad] for rate rule [C_rad/H2/Ct;C/H2/Nd_Csrad] ! Multiplied by reaction path degeneracy 2 C5H7(535)+C3H3(309)=C5H6(547)+C#CC(38) 2.009e+12 0.000 -0.043

2266.

⇔

Disproportionation

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+5.5	+5.8	+6.0	+6.1

H298 (kcal/mol) = -58.01
S298 (cal/mol*K) = -11.55
G298 (kcal/mol) = -54.57

! Template reaction: Disproportionation ! Flux pairs: C5H6(810), C5H7(535); C3H4(41), C3H3(309); ! Estimated using average of templates [Y_rad_birad_trirad_quadrad;Cd_Cdrad] + [Y_rad;CH_d_Rrad] for rate rule [Y_rad;Cd_Cdrad] ! Multiplied by reaction path degeneracy 2 C5H6(810)+C3H4(41)=C5H7(535)+C3H3(309) 1.295e+11 0.321 1.090

2267.

⇔

Disproportionation

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+6.4	+6.3	+6.3	+6.2

Arrhenius(A=(1.526e+12,'cm^3/(mol*s)'), n=0, Ea=(-2.3012,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Estimated using template [C_rad/H/OneDeC;XH_Rrad] for rate rule [C_rad/H/OneDeC;Cd_Cdrad] Multiplied by reaction path degeneracy 2""")

H298 (kcal/mol) = -46.56
S298 (cal/mol*K) = -5.97
G298 (kcal/mol) = -44.79

! Template reaction: Disproportionation ! Flux pairs: C5H6(811), C5H7(535); C3H4(41), C3H3(309); ! Estimated using template [C_rad/H/OneDeC;XH_Rrad] for rate rule [C_rad/H/OneDeC;Cd_Cdrad] ! Multiplied by reaction path degeneracy 2 C5H6(811)+C3H4(41)=C5H7(535)+C3H3(309) 1.526e+12 0.000 -0.550

2268.

⇔

Disproportionation

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+5.5	+5.8	+6.0	+6.1

H298 (kcal/mol) = -62.41
S298 (cal/mol*K) = -9.42
G298 (kcal/mol) = -59.61

! Template reaction: Disproportionation ! Flux pairs: C5H6(810), C5H7(535); C3H4(357), C3H3(309); ! Estimated using average of templates [Y_rad_birad_trirad_quadrad;Cd_Cdrad] + [Y_rad;CH_d_Rrad] for rate rule [Y_rad;Cd_Cdrad] ! Multiplied by reaction path degeneracy 2 C5H6(810)+C3H4(357)=C5H7(535)+C3H3(309) 1.295e+11 0.321 1.090

2269.

⇔

Disproportionation

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+6.4	+6.3	+6.3	+6.2

Arrhenius(A=(1.526e+12,'cm^3/(mol*s)'), n=0, Ea=(-2.3012,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Estimated using template [C_rad/H/OneDeC;XH_Rrad] for rate rule [C_rad/H/OneDeC;Cd_Cdrad] Multiplied by reaction path degeneracy 2""")

H298 (kcal/mol) = -50.96
S298 (cal/mol*K) = -3.84
G298 (kcal/mol) = -49.82

! Template reaction: Disproportionation ! Flux pairs: C5H6(811), C5H7(535); C3H4(357), C3H3(309); ! Estimated using template [C_rad/H/OneDeC;XH_Rrad] for rate rule [C_rad/H/OneDeC;Cd_Cdrad] ! Multiplied by reaction path degeneracy 2 C5H6(811)+C3H4(357)=C5H7(535)+C3H3(309) 1.526e+12 0.000 -0.550

2270.

⇔

H_Abstraction

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+1.6	+3.8	+4.9	+5.7

H298 (kcal/mol) = -2.64
S298 (cal/mol*K) = 3.15
G298 (kcal/mol) = -3.58

! Template reaction: H_Abstraction ! Flux pairs: C3H2(525), C3H3(309); C5H8(532), C5H7(535); ! Estimated using template [C/H3/Cs\H2\Cs;Y_rad] for rate rule [C/H3/Cs\H2\Cs;Ct_rad/Ct] ! Multiplied by reaction path degeneracy 3 C5H8(532)+C3H2(525)=C5H7(535)+C3H3(309) 9.330e-05 4.870 3.500

2271.

⇔

H_Abstraction

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	-0.2	+3.1	+4.6	+5.4

Arrhenius(A=(0.01238,'cm^3/(mol*s)'), n=4.34, Ea=(38.0744,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [C/H2/CtCs;C_rad/H2/Ct] Multiplied by reaction path degeneracy 2""")

H298 (kcal/mol) = -2.40
S298 (cal/mol*K) = -0.75
G298 (kcal/mol) = -2.18

! Template reaction: H_Abstraction ! Flux pairs: C3H3(309), C#CC(38); C5H7(535), C5H6(811); ! Exact match found for rate rule [C/H2/CtCs;C_rad/H2/Ct] ! Multiplied by reaction path degeneracy 2 C5H7(535)+C3H3(309)=C5H6(811)+C#CC(38) 1.238e-02 4.340 9.100

2272.

⇔

H_Abstraction

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+2.2	+4.5	+5.6	+6.3

H298 (kcal/mol) = -43.30
S298 (cal/mol*K) = -1.81
G298 (kcal/mol) = -42.76

! Template reaction: H_Abstraction ! Flux pairs: C#CC(38), C3H3(309); C5H6(812), C5H7(535); ! Estimated using template [C/H3/Ct;Y_rad] for rate rule [C/H3/Ct;Ct_rad/Ct] ! Multiplied by reaction path degeneracy 3 C5H6(812)+C#CC(38)=C5H7(535)+C3H3(309) 8.582e-01 3.928 5.360

2273.

⇔

R_Addition_MultipleBond

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+1.7	+3.9	+4.8	+5.3

Arrhenius(A=(0.0123295,'m^3/(mol*s)'), n=2.41, Ea=(27.4389,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [Ct_Ct;CsJ-CsHH]""")

H298 (kcal/mol) = -30.14
S298 (cal/mol*K) = -36.10
G298 (kcal/mol) = -19.38

! Template reaction: R_Addition_MultipleBond ! Flux pairs: C3H3(309), C8H10(900); C5H7(535), C8H10(900); ! Estimated using an average for rate rule [Ct_Ct;CsJ-CsHH] C5H7(535)+C3H3(309)=C8H10(900) 1.233e+04 2.410 6.558

2274.

⇔

R_Addition_MultipleBond

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+1.7	+3.9	+4.8	+5.3

Arrhenius(A=(0.0123295,'m^3/(mol*s)'), n=2.41, Ea=(27.4389,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [Ct_Ct;CsJ-CsHH]""")

H298 (kcal/mol) = -25.16
S298 (cal/mol*K) = -37.19
G298 (kcal/mol) = -14.08

! Template reaction: R_Addition_MultipleBond ! Flux pairs: C3H3(309), C8H10(901); C5H7(535), C8H10(901); ! Estimated using an average for rate rule [Ct_Ct;CsJ-CsHH] C5H7(535)+C3H3(309)=C8H10(901) 1.233e+04 2.410 6.558

2275.

⇔

R_Addition_MultipleBond

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	-0.5	+2.8	+4.1	+4.9

Arrhenius(A=(285,'cm^3/(mol*s)'), n=2.93, Ea=(46.4424,'kJ/mol'), T0=(1,'K'), comment="""Ct-Cs_Ct-H;CsJ-CtHH from training reaction 48 Exact match found for rate rule [Ct-Cs_Ct-H;CsJ-CtHH]""")

H298 (kcal/mol) = -9.40
S298 (cal/mol*K) = -34.46
G298 (kcal/mol) = 0.87

! Template reaction: R_Addition_MultipleBond ! Flux pairs: C3H3(309), C8H10(902); C5H7(535), C8H10(902); ! Ct-Cs_Ct-H;CsJ-CtHH from training reaction 48 ! Exact match found for rate rule [Ct-Cs_Ct-H;CsJ-CtHH] C5H7(535)+C3H3(309)=C8H10(902) 2.850e+02 2.930 11.100

2276.

⇔

R_Addition_MultipleBond

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+1.3	+4.3	+5.5	+6.3

Arrhenius(A=(7040,'cm^3/(mol*s)'), n=2.87, Ea=(41.0032,'kJ/mol'), T0=(1,'K'), comment="""Ct-H_Ct-Cs;CsJ-CtHH from training reaction 47 Exact match found for rate rule [Ct-H_Ct-Cs;CsJ-CtHH]""")

H298 (kcal/mol) = -11.02
S298 (cal/mol*K) = -33.01
G298 (kcal/mol) = -1.18

! Template reaction: R_Addition_MultipleBond ! Flux pairs: C3H3(309), C8H10(903); C5H7(535), C8H10(903); ! Ct-H_Ct-Cs;CsJ-CtHH from training reaction 47 ! Exact match found for rate rule [Ct-H_Ct-Cs;CsJ-CtHH] C5H7(535)+C3H3(309)=C8H10(903) 7.040e+03 2.870 9.800

2277.

⇔

1,4_Linear_birad_scission

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+13.0	+13.0	+13.0	+13.0

Arrhenius(A=(1e+13,'s^-1'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [RJJ] Multiplied by reaction path degeneracy 2""")

H298 (kcal/mol) = -26.14
S298 (cal/mol*K) = 31.32
G298 (kcal/mol) = -35.48

! Template reaction: 1,4_Linear_birad_scission ! Flux pairs: C8H10(904), C3H3(309); C8H10(904), C5H7(535); ! Exact match found for rate rule [RJJ] ! Multiplied by reaction path degeneracy 2 C8H10(904)=C5H7(535)+C3H3(309) 1.000e+13 0.000 0.000

2278.

⇔

1,4_Linear_birad_scission

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+13.0	+13.0	+13.0	+13.0

Arrhenius(A=(1e+13,'s^-1'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [RJJ] Multiplied by reaction path degeneracy 2""")

H298 (kcal/mol) = -20.16
S298 (cal/mol*K) = 32.33
G298 (kcal/mol) = -29.80

! Template reaction: 1,4_Linear_birad_scission ! Flux pairs: C8H10(905), C3H3(309); C8H10(905), C5H7(535); ! Exact match found for rate rule [RJJ] ! Multiplied by reaction path degeneracy 2 C8H10(905)=C5H7(535)+C3H3(309) 1.000e+13 0.000 0.000

2279.

⇔

1,4_Linear_birad_scission

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+13.3	+13.3	+13.3	+13.3

Arrhenius(A=(2e+13,'s^-1'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [RJJ] Multiplied by reaction path degeneracy 4""")

H298 (kcal/mol) = -29.71
S298 (cal/mol*K) = 31.54
G298 (kcal/mol) = -39.11

! Template reaction: 1,4_Linear_birad_scission ! Flux pairs: C8H10(906), C3H3(309); C8H10(906), C5H7(535); ! Exact match found for rate rule [RJJ] ! Multiplied by reaction path degeneracy 4 C8H10(906)=C5H7(535)+C3H3(309) 2.000e+13 0.000 0.000

2280.

⇔

1,4_Linear_birad_scission

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+13.3	+13.3	+13.3	+13.3

Arrhenius(A=(2e+13,'s^-1'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [RJJ] Multiplied by reaction path degeneracy 4""")

H298 (kcal/mol) = -31.68
S298 (cal/mol*K) = 33.30
G298 (kcal/mol) = -41.61

! Template reaction: 1,4_Linear_birad_scission ! Flux pairs: C8H10(907), C3H3(309); C8H10(907), C5H7(535); ! Exact match found for rate rule [RJJ] ! Multiplied by reaction path degeneracy 4 C8H10(907)=C5H7(535)+C3H3(309) 2.000e+13 0.000 0.000

2281.

⇔

R_Recombination

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+7.2	+7.2	+7.2	+7.2

Arrhenius(A=(1.53542e+07,'m^3/(mol*s)'), n=0, Ea=(-0.27196,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [C_pri_rad;C_rad/H2/Cs] for rate rule [C_rad/H2/Ct;C_rad/H2/Cs]""")

H298 (kcal/mol) = -75.55
S298 (cal/mol*K) = -41.82
G298 (kcal/mol) = -63.09

! Template reaction: R_Recombination ! Flux pairs: C3H3(309), C8H10(908); C5H7(535), C8H10(908); ! Estimated using template [C_pri_rad;C_rad/H2/Cs] for rate rule [C_rad/H2/Ct;C_rad/H2/Cs] C5H7(535)+C3H3(309)=C8H10(908) 1.535e+13 0.000 -0.065

2282.

⇔

Disproportionation

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+6.4	+6.4	+6.4	+6.4

H298 (kcal/mol) = -52.63
S298 (cal/mol*K) = -7.58
G298 (kcal/mol) = -50.38

! Template reaction: Disproportionation ! Flux pairs: C3H3(309), C3H4(356); C5H7(535), C5H6(547); ! Exact match found for rate rule [Cd_pri_rad;C/H2/Nd_Csrad] ! Multiplied by reaction path degeneracy 2 C5H7(535)+C3H3(309)=C5H6(547)+C3H4(356) 2.420e+12 0.000 0.000

2283.

⇔

Disproportionation

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+6.4	+6.8	+7.0	+7.2

H298 (kcal/mol) = -58.37
S298 (cal/mol*K) = -8.27
G298 (kcal/mol) = -55.91

! Template reaction: Disproportionation ! Flux pairs: C3H2(526), C5H7(535); C5H8(813), C3H3(309); ! Estimated using template [Y_rad;CH_d_Rrad] for rate rule [Cd_pri_rad;Cd_Cdrad] ! Multiplied by reaction path degeneracy 2 C5H8(813)+C3H2(526)=C5H7(535)+C3H3(309) 6.447e+06 1.902 -1.131

2284.

⇔

Disproportionation

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+6.7	+7.1	+7.3	+7.5

H298 (kcal/mol) = -56.17
S298 (cal/mol*K) = -8.69
G298 (kcal/mol) = -53.58

! Template reaction: Disproportionation ! Flux pairs: C3H2(526), C5H7(535); C5H8(471), C3H3(309); ! Estimated using template [Y_rad;CH_d_Rrad] for rate rule [Cd_pri_rad;Cd_Cdrad] ! Multiplied by reaction path degeneracy 4 C5H8(471)+C3H2(526)=C5H7(535)+C3H3(309) 1.289e+07 1.902 -1.131

2285.

⇔

Disproportionation

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+7.0	+7.0	+7.0	+7.0

H298 (kcal/mol) = -85.41
S298 (cal/mol*K) = -12.56
G298 (kcal/mol) = -81.67

! Template reaction: Disproportionation ! Flux pairs: C5H6(810), C5H7(535); C3H4(42), C3H3(309); ! Estimated using template [Y_rad;Cmethyl_Rrad] for rate rule [Y_rad;Cmethyl_Cdrad] ! Multiplied by reaction path degeneracy 3 C5H6(810)+C3H4(42)=C5H7(535)+C3H3(309) 1.608e+12 0.246 -0.224

2286.

⇔

Disproportionation

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+6.6	+6.5	+6.4	+6.4

H298 (kcal/mol) = -73.96
S298 (cal/mol*K) = -6.98
G298 (kcal/mol) = -71.88

! Template reaction: Disproportionation ! Flux pairs: C5H6(811), C5H7(535); C3H4(42), C3H3(309); ! Estimated using template [C_rad/H/OneDeC;XH_s_Rrad] for rate rule [C_rad/H/OneDeC;Cmethyl_Cdrad] ! Multiplied by reaction path degeneracy 3 C5H6(811)+C3H4(42)=C5H7(535)+C3H3(309) 2.289e+12 0.000 -0.550

2287.

⇔

H_Abstraction

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+1.2	+3.8	+5.0	+5.7

H298 (kcal/mol) = -10.06
S298 (cal/mol*K) = -0.57
G298 (kcal/mol) = -9.89

! Template reaction: H_Abstraction ! Flux pairs: C3H3(309), C3H2(526); C5H7(535), C5H8(532); ! Exact match found for rate rule [Cd_Cdd/H2;C_rad/H2/Cs] ! Multiplied by reaction path degeneracy 2 C5H7(535)+C3H3(309)=C5H8(532)+C3H2(526) 1.090e-02 4.340 5.900

2288.

⇔

H_Abstraction

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	-0.9	+2.8	+4.4	+5.4

Arrhenius(A=(0.01828,'cm^3/(mol*s)'), n=4.34, Ea=(46.8608,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [Cd_Cdd/H2;C_rad/H/CtCs] Multiplied by reaction path degeneracy 4""")

H298 (kcal/mol) = -0.04
S298 (cal/mol*K) = 1.56
G298 (kcal/mol) = -0.50

! Template reaction: H_Abstraction ! Flux pairs: C3H4(356), C3H3(309); C5H6(811), C5H7(535); ! Exact match found for rate rule [Cd_Cdd/H2;C_rad/H/CtCs] ! Multiplied by reaction path degeneracy 4 C5H6(811)+C3H4(356)=C5H7(535)+C3H3(309) 1.828e-02 4.340 11.200

2289.

⇔

H_Abstraction

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+1.7	+4.7	+6.0	+6.8

H298 (kcal/mol) = -45.74
S298 (cal/mol*K) = -1.00
G298 (kcal/mol) = -45.44

! Template reaction: H_Abstraction ! Flux pairs: C3H4(356), C3H3(309); C5H6(812), C5H7(535); ! Estimated using template [Cd_Cdd/H2;Y_rad] for rate rule [Cd_Cdd/H2;Ct_rad/Ct] ! Multiplied by reaction path degeneracy 4 C5H6(812)+C3H4(356)=C5H7(535)+C3H3(309) 1.815e-01 4.343 7.451

2290.

⇔

R_Addition_MultipleBond

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+0.3	+2.6	+3.6	+4.2

Arrhenius(A=(0.00107458,'m^3/(mol*s)'), n=2.41, Ea=(31.3172,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [Cds_Cdd;CsJ-CsHH]""")

H298 (kcal/mol) = 0.78
S298 (cal/mol*K) = -33.22
G298 (kcal/mol) = 10.68

! Template reaction: R_Addition_MultipleBond ! Flux pairs: C3H3(309), C8H10(909); C5H7(535), C8H10(909); ! Estimated using an average for rate rule [Cds_Cdd;CsJ-CsHH] C5H7(535)+C3H3(309)=C8H10(909) 1.075e+03 2.410 7.485

2291.

⇔

R_Addition_MultipleBond

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+0.2	+2.9	+4.0	+4.6

H298 (kcal/mol) = -14.61
S298 (cal/mol*K) = -36.73
G298 (kcal/mol) = -3.66

! Template reaction: R_Addition_MultipleBond ! Flux pairs: C3H3(309), C8H10(910); C5H7(535), C8H10(910); ! Estimated using average of templates [Ct_Ct;CdsJ=Cdd] + [Ct-Cs_Ct-H;CJ] for rate rule [Ct-Cs_Ct-H;CdsJ=Cdd] C5H7(535)+C3H3(309)=C8H10(910) 9.962e+04 2.027 9.862

2292.

⇔

R_Addition_MultipleBond

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+0.4	+3.1	+4.1	+4.7

H298 (kcal/mol) = -16.58
S298 (cal/mol*K) = -34.97
G298 (kcal/mol) = -6.16

! Template reaction: R_Addition_MultipleBond ! Flux pairs: C3H3(309), C8H10(911); C5H7(535), C8H10(911); ! Estimated using average of templates [Ct_Ct;CdsJ=Cdd] + [Ct-H_Ct-Cs;CJ] for rate rule [Ct-H_Ct-Cs;CdsJ=Cdd] C5H7(535)+C3H3(309)=C8H10(911) 9.214e+04 2.054 9.352

2293.

⇔

1,4_Linear_birad_scission

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+13.0	+13.0	+13.0	+13.0

Arrhenius(A=(1e+13,'s^-1'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [RJJ] Multiplied by reaction path degeneracy 2""")

H298 (kcal/mol) = -64.54
S298 (cal/mol*K) = 24.39
G298 (kcal/mol) = -71.81

! Template reaction: 1,4_Linear_birad_scission ! Flux pairs: C8H10(912), C3H3(309); C8H10(912), C5H7(535); ! Exact match found for rate rule [RJJ] ! Multiplied by reaction path degeneracy 2 C8H10(912)=C5H7(535)+C3H3(309) 1.000e+13 0.000 0.000

2294.

⇔

1,4_Linear_birad_scission

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+13.0	+13.0	+13.0	+13.0

Arrhenius(A=(1e+13,'s^-1'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [RJJ] Multiplied by reaction path degeneracy 2""")

H298 (kcal/mol) = -66.16
S298 (cal/mol*K) = 25.84
G298 (kcal/mol) = -73.87

! Template reaction: 1,4_Linear_birad_scission ! Flux pairs: C8H10(913), C3H3(309); C8H10(913), C5H7(535); ! Exact match found for rate rule [RJJ] ! Multiplied by reaction path degeneracy 2 C8H10(913)=C5H7(535)+C3H3(309) 1.000e+13 0.000 0.000

2295.

⇔

R_Recombination

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+7.1	+7.1	+7.1	+7.1

Arrhenius(A=(5.42583e+06,'m^3/(mol*s)'), n=0.097125, Ea=(-0.585237,'kJ/mol'), T0=(1,'K'), comment="""Estimated using average of templates [Y_rad;C_rad/H2/Cs] + [Cd_allenic;Cs_rad] for rate rule [Cd_allenic;C_rad/H2/Cs]""")

H298 (kcal/mol) = -76.08
S298 (cal/mol*K) = -39.84
G298 (kcal/mol) = -64.21

! Template reaction: R_Recombination ! Flux pairs: C3H3(309), C8H10(914); C5H7(535), C8H10(914); ! Estimated using average of templates [Y_rad;C_rad/H2/Cs] + [Cd_allenic;Cs_rad] for rate rule [Cd_allenic;C_rad/H2/Cs] C5H7(535)+C3H3(309)=C8H10(914) 5.426e+12 0.097 -0.140

2296.

⇔

Disproportionation

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+6.4	+6.4	+6.4	+6.4

H298 (kcal/mol) = -76.87
S298 (cal/mol*K) = -7.86
G298 (kcal/mol) = -74.53

! Template reaction: Disproportionation ! Flux pairs: C5H5(550), C5H6(547); C5H7(535), C5H6(547); ! Exact match found for rate rule [Cd_pri_rad;C/H2/Nd_Csrad] ! Multiplied by reaction path degeneracy 2 C5H7(535)+C5H5(550)=C5H6(547)+C5H6(547) 2.420e+12 0.000 0.000

2297.

⇔

Disproportionation

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+5.6	+5.9	+6.2	+6.4

Arrhenius(A=(1.13842,'m^3/(mol*s)'), n=1.87, Ea=(-4.64424,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [Cs_rad;CH_d_Rrad] for rate rule [C_rad/H2/Cs;Cd_Cdrad]""")

H298 (kcal/mol) = -65.79
S298 (cal/mol*K) = -9.98
G298 (kcal/mol) = -62.82

! Template reaction: Disproportionation ! Flux pairs: C5H5(550), C5H4(689); C5H7(535), C5H8(532); ! Estimated using template [Cs_rad;CH_d_Rrad] for rate rule [C_rad/H2/Cs;Cd_Cdrad] C5H7(535)+C5H5(550)=C5H4(689)+C5H8(532) 1.138e+06 1.870 -1.110

2298.

⇔

Disproportionation

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+5.6	+5.9	+6.2	+6.4

Arrhenius(A=(1.13842,'m^3/(mol*s)'), n=1.87, Ea=(-4.64424,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [Cs_rad;CH_d_Rrad] for rate rule [C_rad/H/TwoDe;Cd_Cdrad]""")

H298 (kcal/mol) = -43.39
S298 (cal/mol*K) = -3.98
G298 (kcal/mol) = -42.21

! Template reaction: Disproportionation ! Flux pairs: C5H4(693), C5H7(535); C5H8(813), C5H5(550); ! Estimated using template [Cs_rad;CH_d_Rrad] for rate rule [C_rad/H/TwoDe;Cd_Cdrad] C5H8(813)+C5H4(693)=C5H7(535)+C5H5(550) 1.138e+06 1.870 -1.110

2299.

⇔

Disproportionation

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+5.9	+6.2	+6.5	+6.7

H298 (kcal/mol) = -41.19
S298 (cal/mol*K) = -4.40
G298 (kcal/mol) = -39.88

! Template reaction: Disproportionation ! Flux pairs: C5H4(693), C5H7(535); C5H8(471), C5H5(550); ! Estimated using template [Cs_rad;CH_d_Rrad] for rate rule [C_rad/H/TwoDe;Cd_Cdrad] ! Multiplied by reaction path degeneracy 2 C5H4(693)+C5H8(471)=C5H7(535)+C5H5(550) 2.277e+06 1.870 -1.110

2300.

⇔

Disproportionation

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+5.5	+5.8	+6.0	+6.1

H298 (kcal/mol) = -65.01
S298 (cal/mol*K) = -10.56
G298 (kcal/mol) = -61.87

! Template reaction: Disproportionation ! Flux pairs: C5H6(810), C5H7(535); C5H6(696), C5H5(550); ! Estimated using average of templates [Y_rad_birad_trirad_quadrad;Cd_Cdrad] + [Y_rad;CH_d_Rrad] for rate rule [Y_rad;Cd_Cdrad] ! Multiplied by reaction path degeneracy 2 C5H6(810)+C5H6(696)=C5H7(535)+C5H5(550) 1.295e+11 0.321 1.090

2301.

⇔

Disproportionation

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+6.4	+6.3	+6.3	+6.2

Arrhenius(A=(1.526e+12,'cm^3/(mol*s)'), n=0, Ea=(-2.3012,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Estimated using template [C_rad/H/OneDeC;XH_Rrad] for rate rule [C_rad/H/OneDeC;Cd_Cdrad] Multiplied by reaction path degeneracy 2""")

H298 (kcal/mol) = -53.56
S298 (cal/mol*K) = -4.98
G298 (kcal/mol) = -52.08

! Template reaction: Disproportionation ! Flux pairs: C5H6(811), C5H7(535); C5H6(696), C5H5(550); ! Estimated using template [C_rad/H/OneDeC;XH_Rrad] for rate rule [C_rad/H/OneDeC;Cd_Cdrad] ! Multiplied by reaction path degeneracy 2 C5H6(811)+C5H6(696)=C5H7(535)+C5H5(550) 1.526e+12 0.000 -0.550

2302.

⇔

Disproportionation

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+5.5	+5.8	+6.0	+6.1

H298 (kcal/mol) = -62.81
S298 (cal/mol*K) = -12.36
G298 (kcal/mol) = -59.13

! Template reaction: Disproportionation ! Flux pairs: C5H6(810), C5H7(535); C5H6(477), C5H5(550); ! Estimated using average of templates [Y_rad_birad_trirad_quadrad;Cd_Cdrad] + [Y_rad;CH_d_Rrad] for rate rule [Y_rad;Cd_Cdrad] ! Multiplied by reaction path degeneracy 2 C5H6(810)+C5H6(477)=C5H7(535)+C5H5(550) 1.295e+11 0.321 1.090

2303.

⇔

Disproportionation

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+6.4	+6.3	+6.3	+6.2

Arrhenius(A=(1.526e+12,'cm^3/(mol*s)'), n=0, Ea=(-2.3012,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Estimated using template [C_rad/H/OneDeC;XH_Rrad] for rate rule [C_rad/H/OneDeC;Cd_Cdrad] Multiplied by reaction path degeneracy 2""")

H298 (kcal/mol) = -51.36
S298 (cal/mol*K) = -6.78
G298 (kcal/mol) = -49.34

! Template reaction: Disproportionation ! Flux pairs: C5H6(811), C5H7(535); C5H6(477), C5H5(550); ! Estimated using template [C_rad/H/OneDeC;XH_Rrad] for rate rule [C_rad/H/OneDeC;Cd_Cdrad] ! Multiplied by reaction path degeneracy 2 C5H6(811)+C5H6(477)=C5H7(535)+C5H5(550) 1.526e+12 0.000 -0.550

2304.

⇔

H_Abstraction

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+2.6	+4.2	+5.0	+5.6

H298 (kcal/mol) = -25.04
S298 (cal/mol*K) = -4.86
G298 (kcal/mol) = -23.59

! Template reaction: H_Abstraction ! Flux pairs: C5H5(550), C5H4(693); C5H7(535), C5H8(532); ! Estimated using an average for rate rule [C/H2/TwoDe;C_rad/H2/Cs] ! Multiplied by reaction path degeneracy 2 C5H7(535)+C5H5(550)=C5H4(693)+C5H8(532) 2.306e-03 4.340 1.050

2305.

⇔

H_Abstraction

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+1.6	+3.8	+4.9	+5.7

Arrhenius(A=(9.33e-11,'m^3/(mol*s)'), n=4.87, Ea=(14.644,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [C/H3/Cs\H2\Cs;Y_rad] Multiplied by reaction path degeneracy 3""")

H298 (kcal/mol) = -7.90
S298 (cal/mol*K) = 1.61
G298 (kcal/mol) = -8.38

! Template reaction: H_Abstraction ! Flux pairs: C5H4(694), C5H5(550); C5H8(532), C5H7(535); ! Estimated using an average for rate rule [C/H3/Cs\H2\Cs;Y_rad] ! Multiplied by reaction path degeneracy 3 C5H4(694)+C5H8(532)=C5H7(535)+C5H5(550) 9.330e-05 4.870 3.500

2306.

⇔

H_Abstraction

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+1.6	+3.8	+4.9	+5.7

H298 (kcal/mol) = -31.60
S298 (cal/mol*K) = 1.31
G298 (kcal/mol) = -31.99

! Template reaction: H_Abstraction ! Flux pairs: C5H4(695), C5H5(550); C5H8(532), C5H7(535); ! Estimated using template [C/H3/Cs\H2\Cs;Y_rad] for rate rule [C/H3/Cs\H2\Cs;Ct_rad/Ct] ! Multiplied by reaction path degeneracy 3 C5H4(695)+C5H8(532)=C5H7(535)+C5H5(550) 9.330e-05 4.870 3.500

2307.

⇔

H_Abstraction

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+4.3	+5.5	+6.2	+6.7

Arrhenius(A=(0.01828,'cm^3/(mol*s)'), n=4.34, Ea=(-3.3472,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Estimated using template [C/H2/CtCs;Cd_pri_rad] for rate rule [C/H2/CtCs;Cd_Cd\H\Cs|H2|Cs_pri_rad] Multiplied by reaction path degeneracy 2""")

H298 (kcal/mol) = -24.20
S298 (cal/mol*K) = -1.84
G298 (kcal/mol) = -23.65

! Template reaction: H_Abstraction ! Flux pairs: C5H5(550), C5H6(547); C5H7(535), C5H6(811); ! Estimated using template [C/H2/CtCs;Cd_pri_rad] for rate rule [C/H2/CtCs;Cd_Cd\H\Cs|H2|Cs_pri_rad] ! Multiplied by reaction path degeneracy 2 C5H7(535)+C5H5(550)=C5H6(811)+C5H6(547) 1.828e-02 4.340 -0.800

2308.

⇔

H_Abstraction

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+2.6	+4.7	+5.5	+5.9

H298 (kcal/mol) = -21.50
S298 (cal/mol*K) = -0.72
G298 (kcal/mol) = -21.29

! Template reaction: H_Abstraction ! Flux pairs: C5H6(547), C5H5(550); C5H6(812), C5H7(535); ! Estimated using average of templates [Cd_H;Ct_rad] + [Cd_pri;Y_rad] for rate rule [Cd/H2/NonDeC;Ct_rad/Ct] ! Multiplied by reaction path degeneracy 2 C5H6(812)+C5H6(547)=C5H7(535)+C5H5(550) 9.716e+07 1.441 7.541

2309.

⇔

R_Addition_MultipleBond

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+1.1	+3.6	+4.6	+5.2

Arrhenius(A=(14000,'cm^3/(mol*s)'), n=2.41, Ea=(34.4343,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [Ct-Cs_Ct-H;CsJ-CsHH]""")

H298 (kcal/mol) = -23.14
S298 (cal/mol*K) = -35.70
G298 (kcal/mol) = -12.50

! Template reaction: R_Addition_MultipleBond ! Flux pairs: C5H5(550), S(915); C5H7(535), S(915); ! Exact match found for rate rule [Ct-Cs_Ct-H;CsJ-CsHH] C5H7(535)+C5H5(550)=S(915) 1.400e+04 2.410 8.230

2310.

⇔

R_Addition_MultipleBond

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+1.9	+4.0	+4.9	+5.5

Arrhenius(A=(18100,'cm^3/(mol*s)'), n=2.41, Ea=(27.7399,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [Ct-H_Ct-Cs;CsJ-CsHH]""")

H298 (kcal/mol) = -24.76
S298 (cal/mol*K) = -34.25
G298 (kcal/mol) = -14.55

! Template reaction: R_Addition_MultipleBond ! Flux pairs: C5H5(550), S(916); C5H7(535), S(916); ! Exact match found for rate rule [Ct-H_Ct-Cs;CsJ-CsHH] C5H7(535)+C5H5(550)=S(916) 1.810e+04 2.410 6.630

2311.

⇔

R_Addition_MultipleBond

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+3.3	+5.1	+5.9	+6.4

Arrhenius(A=(94600,'cm^3/(mol*s)'), n=2.41, Ea=(20.7945,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [Ct-Cs_Ct-H;CdsJ-H]""")

H298 (kcal/mol) = -38.85
S298 (cal/mol*K) = -39.77
G298 (kcal/mol) = -27.00

! Template reaction: R_Addition_MultipleBond ! Flux pairs: C5H5(550), S(917); C5H7(535), S(917); ! Exact match found for rate rule [Ct-Cs_Ct-H;CdsJ-H] C5H7(535)+C5H5(550)=S(917) 9.460e+04 2.410 4.970

2312.

⇔

R_Addition_MultipleBond

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+4.1	+5.6	+6.2	+6.7

Arrhenius(A=(122000,'cm^3/(mol*s)'), n=2.41, Ea=(14.1001,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [Ct-H_Ct-Cs;CdsJ-H]""")

H298 (kcal/mol) = -40.82
S298 (cal/mol*K) = -38.01
G298 (kcal/mol) = -29.49

! Template reaction: R_Addition_MultipleBond ! Flux pairs: C5H5(550), S(918); C5H7(535), S(918); ! Exact match found for rate rule [Ct-H_Ct-Cs;CdsJ-H] C5H7(535)+C5H5(550)=S(918) 1.220e+05 2.410 3.370

2313.

⇔

1,4_Linear_birad_scission

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+13.0	+13.0	+13.0	+13.0

Arrhenius(A=(1e+13,'s^-1'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [RJJ] Multiplied by reaction path degeneracy 2""")

H298 (kcal/mol) = -34.74
S298 (cal/mol*K) = 29.39
G298 (kcal/mol) = -43.50

! Template reaction: 1,4_Linear_birad_scission ! Flux pairs: S(919), C5H5(550); S(919), C5H7(535); ! Exact match found for rate rule [RJJ] ! Multiplied by reaction path degeneracy 2 S(919)=C5H7(535)+C5H5(550) 1.000e+13 0.000 0.000

2314.

⇔

1,4_Linear_birad_scission

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+13.0	+13.0	+13.0	+13.0

Arrhenius(A=(1e+13,'s^-1'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [RJJ] Multiplied by reaction path degeneracy 2""")

H298 (kcal/mol) = -36.71
S298 (cal/mol*K) = 31.15
G298 (kcal/mol) = -46.00

! Template reaction: 1,4_Linear_birad_scission ! Flux pairs: S(920), C5H5(550); S(920), C5H7(535); ! Exact match found for rate rule [RJJ] ! Multiplied by reaction path degeneracy 2 S(920)=C5H7(535)+C5H5(550) 1.000e+13 0.000 0.000

2315.

⇔

1,4_Linear_birad_scission

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+13.0	+13.0	+13.0	+13.0

Arrhenius(A=(1e+13,'s^-1'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [RJJ] Multiplied by reaction path degeneracy 2""")

H298 (kcal/mol) = -36.71
S298 (cal/mol*K) = 31.15
G298 (kcal/mol) = -46.00

! Template reaction: 1,4_Linear_birad_scission ! Flux pairs: S(921), C5H5(550); S(921), C5H7(535); ! Exact match found for rate rule [RJJ] ! Multiplied by reaction path degeneracy 2 S(921)=C5H7(535)+C5H5(550) 1.000e+13 0.000 0.000

2316.

⇔

1,4_Linear_birad_scission

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+13.0	+13.0	+13.0	+13.0

Arrhenius(A=(1e+13,'s^-1'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [RJJ] Multiplied by reaction path degeneracy 2""")

H298 (kcal/mol) = -38.68
S298 (cal/mol*K) = 32.91
G298 (kcal/mol) = -48.49

! Template reaction: 1,4_Linear_birad_scission ! Flux pairs: S(922), C5H5(550); S(922), C5H7(535); ! Exact match found for rate rule [RJJ] ! Multiplied by reaction path degeneracy 2 S(922)=C5H7(535)+C5H5(550) 1.000e+13 0.000 0.000

2317.

⇔

R_Recombination

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+7.6	+7.6	+7.6	+7.7

H298 (kcal/mol) = -100.32
S298 (cal/mol*K) = -42.87
G298 (kcal/mol) = -87.55

! Template reaction: R_Recombination ! Flux pairs: C5H5(550), S(923); C5H7(535), S(923); ! Estimated using average of templates [Y_rad;C_rad/H2/Cs] + [Cd_pri_rad;Cs_rad] for rate rule [Cd_pri_rad;C_rad/H2/Cs] C5H7(535)+C5H5(550)=S(923) 2.063e+13 0.097 -0.140

2318.

⇔

Disproportionation

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+6.5	+6.5	+6.5	+6.5

H298 (kcal/mol) = -66.77
S298 (cal/mol*K) = -9.89
G298 (kcal/mol) = -63.83

! Template reaction: Disproportionation ! Flux pairs: C5H7(535), C5H8(532); C5H7(535), C5H6(547); ! Exact match found for rate rule [C_rad/H2/Cs;C/H2/Nd_Csrad] ! Multiplied by reaction path degeneracy 2 C5H7(535)+C5H7(535)=C5H8(532)+C5H6(547) 2.900e+12 0.000 0.000

2319.

⇔

Disproportionation

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+5.2	+5.5	+5.7	+5.8

H298 (kcal/mol) = -65.78
S298 (cal/mol*K) = -10.55
G298 (kcal/mol) = -62.64

! Template reaction: Disproportionation ! Flux pairs: C5H6(810), C5H7(535); C5H8(813), C5H7(535); ! Estimated using average of templates [Y_rad_birad_trirad_quadrad;Cd_Cdrad] + [Y_rad;CH_d_Rrad] for rate rule [Y_rad;Cd_Cdrad] C5H8(813)+C5H6(810)=C5H7(535)+C5H7(535) 6.474e+10 0.321 1.090

2320.

⇔

Disproportionation

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+5.5	+5.8	+6.0	+6.1

H298 (kcal/mol) = -63.58
S298 (cal/mol*K) = -10.97
G298 (kcal/mol) = -60.31

! Template reaction: Disproportionation ! Flux pairs: C5H6(810), C5H7(535); C5H8(471), C5H7(535); ! Estimated using average of templates [Y_rad_birad_trirad_quadrad;Cd_Cdrad] + [Y_rad;CH_d_Rrad] for rate rule [Y_rad;Cd_Cdrad] ! Multiplied by reaction path degeneracy 2 C5H6(810)+C5H8(471)=C5H7(535)+C5H7(535) 1.295e+11 0.321 1.090

2321.

⇔

Disproportionation

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+6.1	+6.0	+6.0	+5.9

H298 (kcal/mol) = -54.33
S298 (cal/mol*K) = -4.97
G298 (kcal/mol) = -52.85

! Template reaction: Disproportionation ! Flux pairs: C5H6(811), C5H7(535); C5H8(813), C5H7(535); ! Estimated using template [C_rad/H/OneDeC;XH_Rrad] for rate rule [C_rad/H/OneDeC;Cd_Cdrad] C5H6(811)+C5H8(813)=C5H7(535)+C5H7(535) 7.630e+11 0.000 -0.550

2322.

⇔

Disproportionation

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+6.4	+6.3	+6.3	+6.2

Arrhenius(A=(1.526e+12,'cm^3/(mol*s)'), n=0, Ea=(-2.3012,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Estimated using template [C_rad/H/OneDeC;XH_Rrad] for rate rule [C_rad/H/OneDeC;Cd_Cdrad] Multiplied by reaction path degeneracy 2""")

H298 (kcal/mol) = -52.13
S298 (cal/mol*K) = -5.39
G298 (kcal/mol) = -50.53

! Template reaction: Disproportionation ! Flux pairs: C5H6(811), C5H7(535); C5H8(471), C5H7(535); ! Estimated using template [C_rad/H/OneDeC;XH_Rrad] for rate rule [C_rad/H/OneDeC;Cd_Cdrad] ! Multiplied by reaction path degeneracy 2 C5H6(811)+C5H8(471)=C5H7(535)+C5H7(535) 1.526e+12 0.000 -0.550

2323.

⇔

H_Abstraction

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+1.3	+3.5	+4.5	+5.2

H298 (kcal/mol) = -14.10
S298 (cal/mol*K) = -3.87
G298 (kcal/mol) = -12.95

! Template reaction: H_Abstraction ! Flux pairs: C5H7(535), C5H6(811); C5H7(535), C5H8(532); ! Exact match found for rate rule [C/H2/CtCs;C_rad/H2/Cs] ! Multiplied by reaction path degeneracy 2 C5H7(535)+C5H7(535)=C5H6(811)+C5H8(532) 1.950e-03 4.340 3.900

2324.

⇔

H_Abstraction

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+1.6	+3.8	+4.9	+5.7

H298 (kcal/mol) = -31.60
S298 (cal/mol*K) = 1.31
G298 (kcal/mol) = -31.99

! Template reaction: H_Abstraction ! Flux pairs: C5H6(812), C5H7(535); C5H8(532), C5H7(535); ! Estimated using template [C/H3/Cs\H2\Cs;Y_rad] for rate rule [C/H3/Cs\H2\Cs;Ct_rad/Ct] ! Multiplied by reaction path degeneracy 3 C5H6(812)+C5H8(532)=C5H7(535)+C5H7(535) 9.330e-05 4.870 3.500

2325.

⇔

R_Addition_MultipleBond

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+1.1	+3.6	+4.6	+5.2

Arrhenius(A=(14000,'cm^3/(mol*s)'), n=2.41, Ea=(34.4343,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [Ct-Cs_Ct-H;CsJ-CsHH]""")

H298 (kcal/mol) = -22.37
S298 (cal/mol*K) = -37.09
G298 (kcal/mol) = -11.32

! Template reaction: R_Addition_MultipleBond ! Flux pairs: C5H7(535), S(924); C5H7(535), S(924); ! Exact match found for rate rule [Ct-Cs_Ct-H;CsJ-CsHH] C5H7(535)+C5H7(535)=S(924) 1.400e+04 2.410 8.230

2326.

⇔

R_Addition_MultipleBond

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+1.9	+4.0	+4.9	+5.5

Arrhenius(A=(18100,'cm^3/(mol*s)'), n=2.41, Ea=(27.7399,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [Ct-H_Ct-Cs;CsJ-CsHH]""")

H298 (kcal/mol) = -23.99
S298 (cal/mol*K) = -35.64
G298 (kcal/mol) = -13.37

! Template reaction: R_Addition_MultipleBond ! Flux pairs: C5H7(535), S(925); C5H7(535), S(925); ! Exact match found for rate rule [Ct-H_Ct-Cs;CsJ-CsHH] C5H7(535)+C5H7(535)=S(925) 1.810e+04 2.410 6.630

2327.

⇔

1,4_Linear_birad_scission

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+13.0	+13.0	+13.0	+13.0

Arrhenius(A=(1e+13,'s^-1'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [RJJ] Multiplied by reaction path degeneracy 2""")

H298 (kcal/mol) = -35.51
S298 (cal/mol*K) = 32.16
G298 (kcal/mol) = -45.10

! Template reaction: 1,4_Linear_birad_scission ! Flux pairs: S(926), C5H7(535); S(926), C5H7(535); ! Exact match found for rate rule [RJJ] ! Multiplied by reaction path degeneracy 2 S(926)=C5H7(535)+C5H7(535) 1.000e+13 0.000 0.000

2328.

⇔

1,4_Linear_birad_scission

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+13.0	+13.0	+13.0	+13.0

Arrhenius(A=(1e+13,'s^-1'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [RJJ] Multiplied by reaction path degeneracy 2""")

H298 (kcal/mol) = -37.48
S298 (cal/mol*K) = 32.54
G298 (kcal/mol) = -47.18

! Template reaction: 1,4_Linear_birad_scission ! Flux pairs: S(927), C5H7(535); S(927), C5H7(535); ! Exact match found for rate rule [RJJ] ! Multiplied by reaction path degeneracy 2 S(927)=C5H7(535)+C5H7(535) 1.000e+13 0.000 0.000

2329.

⇔

1,4_Linear_birad_scission

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+13.0	+13.0	+13.0	+13.0

Arrhenius(A=(1e+13,'s^-1'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [RJJ] Multiplied by reaction path degeneracy 2""")

H298 (kcal/mol) = -39.45
S298 (cal/mol*K) = 35.68
G298 (kcal/mol) = -50.09

! Template reaction: 1,4_Linear_birad_scission ! Flux pairs: S(928), C5H7(535); S(928), C5H7(535); ! Exact match found for rate rule [RJJ] ! Multiplied by reaction path degeneracy 2 S(928)=C5H7(535)+C5H7(535) 1.000e+13 0.000 0.000

2330.

⇔

R_Recombination

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+7.1	+7.1	+7.1	+7.1

Arrhenius(A=(1.15e+13,'cm^3/(mol*s)','*|/',2), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1200,'K'), comment="""Exact match found for rate rule [C_rad/H2/Cs;C_rad/H2/Cs]""")

H298 (kcal/mol) = -87.45
S298 (cal/mol*K) = -45.82
G298 (kcal/mol) = -73.80

! Template reaction: R_Recombination ! Flux pairs: C5H7(535), S(929); C5H7(535), S(929); ! Exact match found for rate rule [C_rad/H2/Cs;C_rad/H2/Cs] C5H7(535)+C5H7(535)=S(929) 1.150e+13 0.000 0.000

RMG Output

Species (905)

Reactions (2174)

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